Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/264458/Gau-15692.inp" -scrdir="/scratch/webmo-13362/264458/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 15693. 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 30-Apr-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/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=-5/1,2,3; 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=-5/1,2,3; 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; ------------------------- C10H10O3 endo D-A product ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 H 5 B9 6 A8 1 D7 0 C 4 B10 5 A9 6 D8 0 C 11 B11 4 A10 5 D9 0 C 12 B12 11 A11 4 D10 0 O 13 B13 12 A12 11 D11 0 C 11 B14 4 A13 5 D12 0 O 15 B15 11 A14 4 D13 0 O 13 B16 12 A15 11 D14 0 H 12 B17 11 A16 4 D15 0 H 11 B18 4 A17 5 D16 0 H 4 B19 5 A18 6 D17 0 H 3 B20 2 A19 1 D18 0 H 2 B21 3 A20 4 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.50828 B2 1.342 B3 1.50828 B4 1.54236 B5 1.54236 B6 1.11647 B7 1.11604 B8 1.11647 B9 1.11604 B10 1.53986 B11 1.53916 B12 1.51415 B13 1.3617 B14 1.51415 B15 1.21143 B16 1.21143 B17 1.11679 B18 1.11679 B19 1.11676 B20 1.10265 B21 1.10265 B22 1.11676 A1 114.6377 A2 114.6377 A3 106.6968 A4 106.6968 A5 109.4344 A6 109.78704 A7 110.26143 A8 110.6618 A9 107.92495 A10 110.13961 A11 103.8319 A12 108.84885 A13 113.46201 A14 125.87318 A15 125.87318 A16 111.42841 A17 110.62028 A18 111.66956 A19 123.5073 A20 123.5073 A21 111.45835 D1 0. D2 -57.98597 D3 57.98597 D4 66.17425 D5 -177.09191 D6 120.77382 D7 -121.47484 D8 -59.82112 D9 59.91831 D10 121.80495 D11 8.74752 D12 175.81595 D13 51.80317 D14 -171.36829 D15 -123.15418 D16 -63.70712 D17 177.11174 D18 179.93366 D19 -179.93366 D20 -179.86511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5083 estimate D2E/DX2 ! ! R2 R(1,6) 1.5424 estimate D2E/DX2 ! ! R3 R(1,12) 1.5399 estimate D2E/DX2 ! ! R4 R(1,23) 1.1168 estimate D2E/DX2 ! ! R5 R(2,3) 1.342 estimate D2E/DX2 ! ! R6 R(2,22) 1.1026 estimate D2E/DX2 ! ! R7 R(3,4) 1.5083 estimate D2E/DX2 ! ! R8 R(3,21) 1.1026 estimate D2E/DX2 ! ! R9 R(4,5) 1.5424 estimate D2E/DX2 ! ! R10 R(4,11) 1.5399 estimate D2E/DX2 ! ! R11 R(4,20) 1.1168 estimate D2E/DX2 ! ! R12 R(5,6) 1.5453 estimate D2E/DX2 ! ! R13 R(5,9) 1.1165 estimate D2E/DX2 ! ! R14 R(5,10) 1.116 estimate D2E/DX2 ! ! R15 R(6,7) 1.1165 estimate D2E/DX2 ! ! R16 R(6,8) 1.116 estimate D2E/DX2 ! ! R17 R(11,12) 1.5392 estimate D2E/DX2 ! ! R18 R(11,15) 1.5142 estimate D2E/DX2 ! ! R19 R(11,19) 1.1168 estimate D2E/DX2 ! ! R20 R(12,13) 1.5142 estimate D2E/DX2 ! ! R21 R(12,18) 1.1168 estimate D2E/DX2 ! ! R22 R(13,14) 1.3617 estimate D2E/DX2 ! ! R23 R(13,17) 1.2114 estimate D2E/DX2 ! ! R24 R(14,15) 1.3617 estimate D2E/DX2 ! ! R25 R(15,16) 1.2114 estimate D2E/DX2 ! ! A1 A(2,1,6) 106.6968 estimate D2E/DX2 ! ! A2 A(2,1,12) 107.1894 estimate D2E/DX2 ! ! A3 A(2,1,23) 111.4583 estimate D2E/DX2 ! ! A4 A(6,1,12) 107.9249 estimate D2E/DX2 ! ! A5 A(6,1,23) 111.6696 estimate D2E/DX2 ! ! A6 A(12,1,23) 111.6419 estimate D2E/DX2 ! ! A7 A(1,2,3) 114.6377 estimate D2E/DX2 ! ! A8 A(1,2,22) 121.855 estimate D2E/DX2 ! ! A9 A(3,2,22) 123.5073 estimate D2E/DX2 ! ! A10 A(2,3,4) 114.6377 estimate D2E/DX2 ! ! A11 A(2,3,21) 123.5073 estimate D2E/DX2 ! ! A12 A(4,3,21) 121.855 estimate D2E/DX2 ! ! A13 A(3,4,5) 106.6968 estimate D2E/DX2 ! ! A14 A(3,4,11) 107.1894 estimate D2E/DX2 ! ! A15 A(3,4,20) 111.4583 estimate D2E/DX2 ! ! A16 A(5,4,11) 107.9249 estimate D2E/DX2 ! ! A17 A(5,4,20) 111.6696 estimate D2E/DX2 ! ! A18 A(11,4,20) 111.6419 estimate D2E/DX2 ! ! A19 A(4,5,6) 109.9852 estimate D2E/DX2 ! ! A20 A(4,5,9) 109.4344 estimate D2E/DX2 ! ! A21 A(4,5,10) 109.787 estimate D2E/DX2 ! ! A22 A(6,5,9) 110.2614 estimate D2E/DX2 ! ! A23 A(6,5,10) 110.6618 estimate D2E/DX2 ! ! A24 A(9,5,10) 106.6505 estimate D2E/DX2 ! ! A25 A(1,6,5) 109.9852 estimate D2E/DX2 ! ! A26 A(1,6,7) 109.4344 estimate D2E/DX2 ! ! A27 A(1,6,8) 109.787 estimate D2E/DX2 ! ! A28 A(5,6,7) 110.2614 estimate D2E/DX2 ! ! A29 A(5,6,8) 110.6618 estimate D2E/DX2 ! ! A30 A(7,6,8) 106.6505 estimate D2E/DX2 ! ! A31 A(4,11,12) 110.1396 estimate D2E/DX2 ! ! A32 A(4,11,15) 113.462 estimate D2E/DX2 ! ! A33 A(4,11,19) 110.6203 estimate D2E/DX2 ! ! A34 A(12,11,15) 103.8319 estimate D2E/DX2 ! ! A35 A(12,11,19) 111.4284 estimate D2E/DX2 ! ! A36 A(15,11,19) 107.1718 estimate D2E/DX2 ! ! A37 A(1,12,11) 110.1396 estimate D2E/DX2 ! ! A38 A(1,12,13) 113.462 estimate D2E/DX2 ! ! A39 A(1,12,18) 110.6203 estimate D2E/DX2 ! ! A40 A(11,12,13) 103.8319 estimate D2E/DX2 ! ! A41 A(11,12,18) 111.4284 estimate D2E/DX2 ! ! A42 A(13,12,18) 107.1718 estimate D2E/DX2 ! ! A43 A(12,13,14) 108.8488 estimate D2E/DX2 ! ! A44 A(12,13,17) 125.8732 estimate D2E/DX2 ! ! A45 A(14,13,17) 125.2779 estimate D2E/DX2 ! ! A46 A(13,14,15) 112.4039 estimate D2E/DX2 ! ! A47 A(11,15,14) 108.8488 estimate D2E/DX2 ! ! A48 A(11,15,16) 125.8732 estimate D2E/DX2 ! ! A49 A(14,15,16) 125.2779 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 57.986 estimate D2E/DX2 ! ! D2 D(6,1,2,22) -122.0791 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -57.4265 estimate D2E/DX2 ! ! D4 D(12,1,2,22) 122.5084 estimate D2E/DX2 ! ! D5 D(23,1,2,3) -179.8651 estimate D2E/DX2 ! ! D6 D(23,1,2,22) 0.0698 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -55.096 estimate D2E/DX2 ! ! D8 D(2,1,6,7) 66.1743 estimate D2E/DX2 ! ! D9 D(2,1,6,8) -177.0919 estimate D2E/DX2 ! ! D10 D(12,1,6,5) 59.8211 estimate D2E/DX2 ! ! D11 D(12,1,6,7) -178.9086 estimate D2E/DX2 ! ! D12 D(12,1,6,8) -62.1748 estimate D2E/DX2 ! ! D13 D(23,1,6,5) -177.1117 estimate D2E/DX2 ! ! D14 D(23,1,6,7) -55.8415 estimate D2E/DX2 ! ! D15 D(23,1,6,8) 60.8923 estimate D2E/DX2 ! ! D16 D(2,1,12,11) 54.6734 estimate D2E/DX2 ! ! D17 D(2,1,12,13) -61.2243 estimate D2E/DX2 ! ! D18 D(2,1,12,18) 178.2988 estimate D2E/DX2 ! ! D19 D(6,1,12,11) -59.9183 estimate D2E/DX2 ! ! D20 D(6,1,12,13) -175.8159 estimate D2E/DX2 ! ! D21 D(6,1,12,18) 63.7071 estimate D2E/DX2 ! ! D22 D(23,1,12,11) 176.9977 estimate D2E/DX2 ! ! D23 D(23,1,12,13) 61.1 estimate D2E/DX2 ! ! D24 D(23,1,12,18) -59.3769 estimate D2E/DX2 ! ! D25 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D26 D(1,2,3,21) 179.9337 estimate D2E/DX2 ! ! D27 D(22,2,3,4) -179.9337 estimate D2E/DX2 ! ! D28 D(22,2,3,21) 0.0 estimate D2E/DX2 ! ! D29 D(2,3,4,5) -57.986 estimate D2E/DX2 ! ! D30 D(2,3,4,11) 57.4265 estimate D2E/DX2 ! ! D31 D(2,3,4,20) 179.8651 estimate D2E/DX2 ! ! D32 D(21,3,4,5) 122.0791 estimate D2E/DX2 ! ! D33 D(21,3,4,11) -122.5084 estimate D2E/DX2 ! ! D34 D(21,3,4,20) -0.0698 estimate D2E/DX2 ! ! D35 D(3,4,5,6) 55.096 estimate D2E/DX2 ! ! D36 D(3,4,5,9) -66.1743 estimate D2E/DX2 ! ! D37 D(3,4,5,10) 177.0919 estimate D2E/DX2 ! ! D38 D(11,4,5,6) -59.8211 estimate D2E/DX2 ! ! D39 D(11,4,5,9) 178.9086 estimate D2E/DX2 ! ! D40 D(11,4,5,10) 62.1748 estimate D2E/DX2 ! ! D41 D(20,4,5,6) 177.1117 estimate D2E/DX2 ! ! D42 D(20,4,5,9) 55.8415 estimate D2E/DX2 ! ! D43 D(20,4,5,10) -60.8923 estimate D2E/DX2 ! ! D44 D(3,4,11,12) -54.6734 estimate D2E/DX2 ! ! D45 D(3,4,11,15) 61.2243 estimate D2E/DX2 ! ! D46 D(3,4,11,19) -178.2988 estimate D2E/DX2 ! ! D47 D(5,4,11,12) 59.9183 estimate D2E/DX2 ! ! D48 D(5,4,11,15) 175.8159 estimate D2E/DX2 ! ! D49 D(5,4,11,19) -63.7071 estimate D2E/DX2 ! ! D50 D(20,4,11,12) -176.9977 estimate D2E/DX2 ! ! D51 D(20,4,11,15) -61.1 estimate D2E/DX2 ! ! D52 D(20,4,11,19) 59.3769 estimate D2E/DX2 ! ! D53 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D54 D(4,5,6,7) -120.7738 estimate D2E/DX2 ! ! D55 D(4,5,6,8) 121.4748 estimate D2E/DX2 ! ! D56 D(9,5,6,1) 120.7738 estimate D2E/DX2 ! ! D57 D(9,5,6,7) 0.0 estimate D2E/DX2 ! ! D58 D(9,5,6,8) -117.7513 estimate D2E/DX2 ! ! D59 D(10,5,6,1) -121.4748 estimate D2E/DX2 ! ! D60 D(10,5,6,7) 117.7513 estimate D2E/DX2 ! ! D61 D(10,5,6,8) 0.0 estimate D2E/DX2 ! ! D62 D(4,11,12,1) 0.0 estimate D2E/DX2 ! ! D63 D(4,11,12,13) 121.805 estimate D2E/DX2 ! ! D64 D(4,11,12,18) -123.1542 estimate D2E/DX2 ! ! D65 D(15,11,12,1) -121.805 estimate D2E/DX2 ! ! D66 D(15,11,12,13) 0.0 estimate D2E/DX2 ! ! D67 D(15,11,12,18) 115.0409 estimate D2E/DX2 ! ! D68 D(19,11,12,1) 123.1542 estimate D2E/DX2 ! ! D69 D(19,11,12,13) -115.0409 estimate D2E/DX2 ! ! D70 D(19,11,12,18) 0.0 estimate D2E/DX2 ! ! D71 D(4,11,15,14) -128.3126 estimate D2E/DX2 ! ! D72 D(4,11,15,16) 51.8032 estimate D2E/DX2 ! ! D73 D(12,11,15,14) -8.7475 estimate D2E/DX2 ! ! D74 D(12,11,15,16) 171.3683 estimate D2E/DX2 ! ! D75 D(19,11,15,14) 109.2794 estimate D2E/DX2 ! ! D76 D(19,11,15,16) -70.6048 estimate D2E/DX2 ! ! D77 D(1,12,13,14) 128.3126 estimate D2E/DX2 ! ! D78 D(1,12,13,17) -51.8032 estimate D2E/DX2 ! ! D79 D(11,12,13,14) 8.7475 estimate D2E/DX2 ! ! D80 D(11,12,13,17) -171.3683 estimate D2E/DX2 ! ! D81 D(18,12,13,14) -109.2794 estimate D2E/DX2 ! ! D82 D(18,12,13,17) 70.6048 estimate D2E/DX2 ! ! D83 D(12,13,14,15) -15.3947 estimate D2E/DX2 ! ! D84 D(17,13,14,15) 164.7203 estimate D2E/DX2 ! ! D85 D(13,14,15,11) 15.3947 estimate D2E/DX2 ! ! D86 D(13,14,15,16) -164.7203 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.508276 3 6 0 1.219829 0.000000 2.067728 4 6 0 2.362882 0.000000 1.083693 5 6 0 2.187750 -1.252656 0.201053 6 6 0 0.783173 -1.252656 -0.443131 7 1 0 0.219924 -2.168553 -0.142483 8 1 0 0.860449 -1.275756 -1.556249 9 1 0 2.327380 -2.168553 0.824064 10 1 0 2.980915 -1.275756 -0.583736 11 6 0 2.191043 1.239681 0.186568 12 6 0 0.792002 1.239681 -0.455077 13 6 0 0.182505 2.546976 0.005523 14 8 0 1.144140 3.287237 0.623177 15 6 0 2.239625 2.546976 0.948984 16 8 0 3.108639 2.886159 1.721857 17 8 0 -0.970185 2.886159 -0.148821 18 1 0 0.854207 1.279411 -1.569424 19 1 0 2.994971 1.279411 -0.587601 20 1 0 3.350590 0.002447 1.604827 21 1 0 1.389842 0.001065 3.157188 22 1 0 -0.936573 0.001065 2.090220 23 1 0 -1.039347 0.002447 -0.408538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508276 0.000000 3 C 2.400725 1.342002 0.000000 4 C 2.599539 2.400725 1.508276 0.000000 5 C 2.528996 2.839758 2.447549 1.542359 0.000000 6 C 1.542359 2.447549 2.839758 2.528996 1.545254 7 H 2.184328 2.734226 3.253838 3.286092 2.197549 8 H 2.188570 3.429175 3.858746 3.294564 2.202356 9 H 3.286092 3.253838 2.734226 2.184328 1.116470 10 H 3.294564 3.858746 3.429175 2.188570 1.116037 11 C 2.524339 2.843306 2.453330 1.539861 2.492382 12 C 1.539861 2.453330 2.843306 2.524339 2.930933 13 C 2.553513 2.962881 3.437414 3.521872 4.300749 14 O 3.536006 3.591432 3.591432 3.536006 4.677386 15 C 3.521872 3.437414 2.962881 2.553513 3.872893 16 O 4.578028 4.247254 3.466575 3.048495 4.504517 17 O 3.048495 3.466575 4.247254 4.578028 5.217735 18 H 2.197647 3.440755 3.872912 3.309384 3.365158 19 H 3.309384 3.872912 3.440755 2.197647 2.772173 20 H 3.715094 3.351981 2.180464 1.116760 2.213156 21 H 3.449565 2.156519 1.102647 2.290457 3.308657 22 H 2.290457 1.102647 2.156519 3.449565 3.860332 23 H 1.116760 2.180464 3.351981 3.715094 3.515827 6 7 8 9 10 6 C 0.000000 7 H 1.116470 0.000000 8 H 1.116037 1.790557 0.000000 9 H 2.197549 2.318530 2.935109 0.000000 10 H 2.202356 2.935109 2.332843 1.790557 0.000000 11 C 2.930933 3.950905 3.336962 3.470022 2.746760 12 C 2.492382 3.470022 2.746760 3.950905 3.336962 13 C 3.872893 4.718000 4.184737 5.244684 4.774055 14 O 4.677386 5.586238 5.064710 5.586238 5.064710 15 C 4.300749 5.244684 4.774055 4.718000 4.184737 16 O 5.217735 6.113146 5.755161 5.192929 4.759581 17 O 4.504517 5.192929 4.759581 6.113146 5.755161 18 H 2.772173 3.785093 2.555208 4.448311 3.467469 19 H 3.365158 4.448311 3.467469 3.785093 2.555208 20 H 3.515827 4.191348 4.222204 2.523844 2.561302 21 H 3.860332 4.118711 4.911927 3.321098 4.261021 22 H 3.308657 3.321098 4.261021 4.118711 4.911927 23 H 2.213156 2.523844 2.561302 4.191348 4.222204 11 12 13 14 15 11 C 0.000000 12 C 1.539164 0.000000 13 C 2.403335 1.514153 0.000000 14 O 2.340751 2.340751 1.361699 0.000000 15 C 1.514153 2.403335 2.263153 1.361699 0.000000 16 O 2.431046 3.580047 3.409267 2.286311 1.211430 17 O 3.580047 2.431046 1.211430 2.286311 3.409267 18 H 2.207310 1.116789 2.130343 2.987127 3.141414 19 H 1.116789 2.207310 3.141414 2.987127 2.130343 20 H 2.210600 3.510032 4.366825 4.076997 2.852894 21 H 3.316727 3.865235 4.227567 4.156984 3.475625 22 H 3.865235 3.316727 3.475625 4.156984 4.227567 23 H 3.510032 2.210600 2.852894 4.076997 4.366825 16 17 18 19 20 16 O 0.000000 17 O 4.487342 0.000000 18 H 4.300771 2.815698 0.000000 19 H 2.815698 4.300771 2.355175 0.000000 20 H 2.896210 5.482715 4.235378 2.561999 0.000000 21 H 3.652151 4.982288 4.925641 4.270135 2.500872 22 H 4.982288 3.652151 4.270135 4.925641 4.314553 23 H 5.482715 2.896210 2.561999 4.235378 4.829615 21 22 23 21 H 0.000000 22 H 2.559419 0.000000 23 H 4.314553 2.500872 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073083 1.045979 1.299769 2 6 0 -1.440622 0.949107 0.671001 3 6 0 -1.440622 0.949107 -0.671001 4 6 0 -0.073083 1.045979 -1.299769 5 6 0 0.565859 2.347035 -0.772627 6 6 0 0.565859 2.347035 0.772627 7 1 0 -0.005672 3.224741 1.159265 8 1 0 1.605614 2.443845 1.166422 9 1 0 -0.005672 3.224741 -1.159265 10 1 0 1.605614 2.443845 -1.166422 11 6 0 0.756469 -0.138046 -0.769582 12 6 0 0.756469 -0.138046 0.769582 13 6 0 0.177770 -1.489610 1.131576 14 8 0 0.069939 -2.239364 0.000000 15 6 0 0.177770 -1.489610 -1.131576 16 8 0 -0.137652 -1.851986 -2.243671 17 8 0 -0.137652 -1.851986 2.243671 18 1 0 1.795511 -0.104273 1.177588 19 1 0 1.795511 -0.104273 -1.177588 20 1 0 -0.134692 1.039162 -2.414808 21 1 0 -2.357652 0.883081 -1.279710 22 1 0 -2.357652 0.883081 1.279710 23 1 0 -0.134692 1.039162 2.414808 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2936780 0.9106312 0.6700412 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 833.7555405263 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+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= 215 RedAO= T EigKep= 6.08D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (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") The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.749776489 A.U. after 14 cycles NFock= 14 Conv=0.90D-08 -V/T= 2.0093 ********************************************************************** 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') 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.23199 -19.16105 -19.16105 -10.33959 -10.33957 Alpha occ. eigenvalues -- -10.22691 -10.22671 -10.21771 -10.21768 -10.20528 Alpha occ. eigenvalues -- -10.20509 -10.19928 -10.19846 -1.15652 -1.06640 Alpha occ. eigenvalues -- -1.03700 -0.89814 -0.79610 -0.78225 -0.75726 Alpha occ. eigenvalues -- -0.70482 -0.64319 -0.63293 -0.60318 -0.57253 Alpha occ. eigenvalues -- -0.54225 -0.50956 -0.50750 -0.48463 -0.46660 Alpha occ. eigenvalues -- -0.46309 -0.44858 -0.43331 -0.42830 -0.42094 Alpha occ. eigenvalues -- -0.40782 -0.40363 -0.39301 -0.37700 -0.36912 Alpha occ. eigenvalues -- -0.34205 -0.33364 -0.33058 -0.31306 -0.29808 Alpha occ. eigenvalues -- -0.27811 -0.26448 Alpha virt. eigenvalues -- -0.03095 -0.00937 0.00030 0.05983 0.09130 Alpha virt. eigenvalues -- 0.10603 0.12004 0.12023 0.14406 0.14958 Alpha virt. eigenvalues -- 0.15163 0.15951 0.17548 0.17796 0.18634 Alpha virt. eigenvalues -- 0.19661 0.21044 0.21046 0.22646 0.24716 Alpha virt. eigenvalues -- 0.26717 0.27704 0.32082 0.32876 0.35651 Alpha virt. eigenvalues -- 0.39112 0.40344 0.41500 0.43990 0.47654 Alpha virt. eigenvalues -- 0.49011 0.52230 0.54527 0.55222 0.55554 Alpha virt. eigenvalues -- 0.58004 0.59128 0.59669 0.61347 0.61735 Alpha virt. eigenvalues -- 0.62024 0.63945 0.65348 0.65798 0.67707 Alpha virt. eigenvalues -- 0.68230 0.70605 0.72079 0.72954 0.77042 Alpha virt. eigenvalues -- 0.78489 0.79063 0.80313 0.81476 0.81793 Alpha virt. eigenvalues -- 0.82773 0.82903 0.83171 0.84844 0.85503 Alpha virt. eigenvalues -- 0.86361 0.86851 0.90809 0.91372 0.92200 Alpha virt. eigenvalues -- 0.92408 0.95558 0.95703 0.96967 0.97145 Alpha virt. eigenvalues -- 1.00811 1.04641 1.06015 1.09052 1.10460 Alpha virt. eigenvalues -- 1.15485 1.18792 1.19032 1.21669 1.23631 Alpha virt. eigenvalues -- 1.25834 1.30890 1.34885 1.38500 1.42056 Alpha virt. eigenvalues -- 1.43543 1.51084 1.54575 1.55890 1.59747 Alpha virt. eigenvalues -- 1.62177 1.62971 1.67963 1.69541 1.70057 Alpha virt. eigenvalues -- 1.70847 1.72118 1.74621 1.74847 1.74940 Alpha virt. eigenvalues -- 1.76696 1.78225 1.78297 1.80329 1.82623 Alpha virt. eigenvalues -- 1.85187 1.86796 1.87192 1.90420 1.91561 Alpha virt. eigenvalues -- 1.94849 1.95117 1.98596 1.99495 2.00578 Alpha virt. eigenvalues -- 2.01549 2.02273 2.05506 2.09918 2.10906 Alpha virt. eigenvalues -- 2.12450 2.13806 2.22236 2.24726 2.25770 Alpha virt. eigenvalues -- 2.27842 2.28013 2.35261 2.37853 2.39100 Alpha virt. eigenvalues -- 2.39854 2.42545 2.45758 2.46999 2.50513 Alpha virt. eigenvalues -- 2.53172 2.54981 2.61771 2.63087 2.65426 Alpha virt. eigenvalues -- 2.66036 2.67771 2.69543 2.72019 2.73886 Alpha virt. eigenvalues -- 2.77666 2.80293 2.84796 2.85376 2.89497 Alpha virt. eigenvalues -- 2.92296 2.96151 2.99759 3.14120 3.22941 Alpha virt. eigenvalues -- 3.99784 4.08203 4.14873 4.21147 4.32306 Alpha virt. eigenvalues -- 4.42975 4.44335 4.45180 4.54516 4.57077 Alpha virt. eigenvalues -- 4.58604 4.85964 4.94610 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.921256 0.385137 -0.050668 0.002057 -0.038679 0.369119 2 C 0.385137 4.969909 0.660963 -0.050668 -0.030457 -0.041495 3 C -0.050668 0.660963 4.969909 0.385137 -0.041495 -0.030457 4 C 0.002057 -0.050668 0.385137 4.921256 0.369119 -0.038679 5 C -0.038679 -0.030457 -0.041495 0.369119 5.088611 0.346229 6 C 0.369119 -0.041495 -0.030457 -0.038679 0.346229 5.088611 7 H -0.030534 -0.004044 0.001853 0.001476 -0.031303 0.370250 8 H -0.034939 0.005384 0.000922 0.001055 -0.033289 0.360185 9 H 0.001476 0.001853 -0.004044 -0.030534 0.370250 -0.031303 10 H 0.001055 0.000922 0.005384 -0.034939 0.360185 -0.033289 11 C -0.038546 -0.033405 -0.038983 0.342795 -0.042021 -0.022762 12 C 0.342795 -0.038983 -0.033405 -0.038546 -0.022762 -0.042021 13 C -0.027861 0.001548 0.002418 0.001279 -0.000069 0.004242 14 O 0.001489 -0.000810 -0.000810 0.001489 -0.000100 -0.000100 15 C 0.001279 0.002418 0.001548 -0.027861 0.004242 -0.000069 16 O -0.000006 -0.000075 -0.000962 0.002358 0.000117 -0.000006 17 O 0.002358 -0.000962 -0.000075 -0.000006 -0.000006 0.000117 18 H -0.023308 0.004765 0.000994 0.001873 0.000302 -0.004855 19 H 0.001873 0.000994 0.004765 -0.023308 -0.004855 0.000302 20 H -0.000228 0.006127 -0.034685 0.371368 -0.034318 0.004961 21 H 0.005230 -0.043514 0.368073 -0.041739 0.003258 -0.000110 22 H -0.041739 0.368073 -0.043514 0.005230 -0.000110 0.003258 23 H 0.371368 -0.034685 0.006127 -0.000228 0.004961 -0.034318 7 8 9 10 11 12 1 C -0.030534 -0.034939 0.001476 0.001055 -0.038546 0.342795 2 C -0.004044 0.005384 0.001853 0.000922 -0.033405 -0.038983 3 C 0.001853 0.000922 -0.004044 0.005384 -0.038983 -0.033405 4 C 0.001476 0.001055 -0.030534 -0.034939 0.342795 -0.038546 5 C -0.031303 -0.033289 0.370250 0.360185 -0.042021 -0.022762 6 C 0.370250 0.360185 -0.031303 -0.033289 -0.022762 -0.042021 7 H 0.579487 -0.033816 -0.010470 0.004156 0.000267 0.004856 8 H -0.033816 0.605438 0.004156 -0.008725 0.001465 -0.005674 9 H -0.010470 0.004156 0.579487 -0.033816 0.004856 0.000267 10 H 0.004156 -0.008725 -0.033816 0.605438 -0.005674 0.001465 11 C 0.000267 0.001465 0.004856 -0.005674 5.459833 0.243973 12 C 0.004856 -0.005674 0.000267 0.001465 0.243973 5.459833 13 C -0.000100 0.000057 0.000010 -0.000013 -0.045295 0.297646 14 O 0.000001 0.000001 0.000001 0.000001 -0.099529 -0.099529 15 C 0.000010 -0.000013 -0.000100 0.000057 0.297646 -0.045295 16 O 0.000000 0.000000 0.000000 0.000001 -0.084677 0.003682 17 O 0.000000 0.000001 0.000000 0.000000 0.003682 -0.084677 18 H 0.000009 0.004565 0.000011 -0.000469 -0.027120 0.343018 19 H 0.000011 -0.000469 0.000009 0.004565 0.343018 -0.027120 20 H -0.000126 -0.000136 -0.002409 -0.002007 -0.039679 0.005504 21 H -0.000017 0.000017 0.000521 -0.000164 0.003370 -0.000171 22 H 0.000521 -0.000164 -0.000017 0.000017 -0.000171 0.003370 23 H -0.002409 -0.002007 -0.000126 -0.000136 0.005504 -0.039679 13 14 15 16 17 18 1 C -0.027861 0.001489 0.001279 -0.000006 0.002358 -0.023308 2 C 0.001548 -0.000810 0.002418 -0.000075 -0.000962 0.004765 3 C 0.002418 -0.000810 0.001548 -0.000962 -0.000075 0.000994 4 C 0.001279 0.001489 -0.027861 0.002358 -0.000006 0.001873 5 C -0.000069 -0.000100 0.004242 0.000117 -0.000006 0.000302 6 C 0.004242 -0.000100 -0.000069 -0.000006 0.000117 -0.004855 7 H -0.000100 0.000001 0.000010 0.000000 0.000000 0.000009 8 H 0.000057 0.000001 -0.000013 0.000000 0.000001 0.004565 9 H 0.000010 0.000001 -0.000100 0.000000 0.000000 0.000011 10 H -0.000013 0.000001 0.000057 0.000001 0.000000 -0.000469 11 C -0.045295 -0.099529 0.297646 -0.084677 0.003682 -0.027120 12 C 0.297646 -0.099529 -0.045295 0.003682 -0.084677 0.343018 13 C 4.358380 0.226480 -0.023027 -0.000386 0.591136 -0.026111 14 O 0.226480 8.280220 0.226480 -0.056282 -0.056282 0.001063 15 C -0.023027 0.226480 4.358380 0.591136 -0.000386 0.003399 16 O -0.000386 -0.056282 0.591136 7.984340 -0.000018 -0.000062 17 O 0.591136 -0.056282 -0.000386 -0.000018 7.984340 -0.001057 18 H -0.026111 0.001063 0.003399 -0.000062 -0.001057 0.555105 19 H 0.003399 0.001063 -0.026111 -0.001057 -0.000062 -0.006670 20 H -0.000086 0.000118 -0.003153 0.005104 0.000001 -0.000134 21 H -0.000019 -0.000011 0.000928 -0.000144 0.000000 0.000018 22 H 0.000928 -0.000011 -0.000019 0.000000 -0.000144 -0.000161 23 H -0.003153 0.000118 -0.000086 0.000001 0.005104 -0.002162 19 20 21 22 23 1 C 0.001873 -0.000228 0.005230 -0.041739 0.371368 2 C 0.000994 0.006127 -0.043514 0.368073 -0.034685 3 C 0.004765 -0.034685 0.368073 -0.043514 0.006127 4 C -0.023308 0.371368 -0.041739 0.005230 -0.000228 5 C -0.004855 -0.034318 0.003258 -0.000110 0.004961 6 C 0.000302 0.004961 -0.000110 0.003258 -0.034318 7 H 0.000011 -0.000126 -0.000017 0.000521 -0.002409 8 H -0.000469 -0.000136 0.000017 -0.000164 -0.002007 9 H 0.000009 -0.002409 0.000521 -0.000017 -0.000126 10 H 0.004565 -0.002007 -0.000164 0.000017 -0.000136 11 C 0.343018 -0.039679 0.003370 -0.000171 0.005504 12 C -0.027120 0.005504 -0.000171 0.003370 -0.039679 13 C 0.003399 -0.000086 -0.000019 0.000928 -0.003153 14 O 0.001063 0.000118 -0.000011 -0.000011 0.000118 15 C -0.026111 -0.003153 0.000928 -0.000019 -0.000086 16 O -0.001057 0.005104 -0.000144 0.000000 0.000001 17 O -0.000062 0.000001 0.000000 -0.000144 0.005104 18 H -0.006670 -0.000134 0.000018 -0.000161 -0.002162 19 H 0.555105 -0.002162 -0.000161 0.000018 -0.000134 20 H -0.002162 0.579493 -0.005572 -0.000118 0.000004 21 H -0.000161 -0.005572 0.569336 -0.006320 -0.000118 22 H 0.000018 -0.000118 -0.006320 0.569336 -0.005572 23 H -0.000134 0.000004 -0.000118 -0.005572 0.579493 Mulliken charges: 1 1 C -0.119985 2 C -0.128996 3 C -0.128996 4 C -0.119985 5 C -0.267808 6 C -0.267808 7 H 0.149920 8 H 0.135984 9 H 0.149920 10 H 0.135984 11 C -0.228547 12 C -0.228547 13 C 0.638598 14 O -0.425060 15 C 0.638598 16 O -0.443065 17 O -0.443065 18 H 0.176988 19 H 0.176988 20 H 0.152134 21 H 0.147307 22 H 0.147307 23 H 0.152134 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032148 2 C 0.018311 3 C 0.018311 4 C 0.032148 5 C 0.018096 6 C 0.018096 11 C -0.051559 12 C -0.051559 13 C 0.638598 14 O -0.425060 15 C 0.638598 16 O -0.443065 17 O -0.443065 Electronic spatial extent (au): = 1840.1178 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5863 Y= 4.2703 Z= 0.0000 Tot= 4.5554 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.0914 YY= -81.9147 ZZ= -83.2703 XY= -2.6004 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.0007 YY= -3.8225 ZZ= -5.1782 XY= -2.6004 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5785 YYY= 2.1430 ZZZ= 0.0000 XYY= 5.2555 XXY= -8.2985 XXZ= 0.0000 XZZ= 1.5857 YZZ= 22.1791 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -326.8897 YYYY= -1247.6690 ZZZZ= -842.2674 XXXY= -1.6201 XXXZ= 0.0000 YYYX= -9.8155 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -259.4507 XXZZ= -175.4101 YYZZ= -376.0939 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -10.9171 N-N= 8.337555405263D+02 E-N=-3.094621577263D+03 KE= 6.070932005560D+02 Symmetry A' KE= 3.420225569243D+02 Symmetry A" KE= 2.650706436317D+02 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019099595 -0.003304243 0.000311444 2 6 -0.006906443 0.001135614 0.013278913 3 6 -0.005557552 0.001135614 0.013897557 4 6 0.012225003 -0.003304243 0.014677903 5 6 0.015167063 -0.014793221 -0.004415752 6 6 -0.006548858 -0.014793221 -0.014375365 7 1 0.005467581 0.011650399 -0.004311200 8 1 -0.001300297 -0.000040955 0.010975775 9 1 -0.000299919 0.011650399 -0.006956359 10 1 -0.007469693 -0.000040955 0.008146293 11 6 0.009623866 -0.000357591 -0.015140273 12 6 0.005195281 -0.000357591 -0.017171363 13 6 -0.030038682 -0.015995957 -0.017750316 14 8 -0.007796209 0.032642793 0.016998837 15 6 0.033050105 -0.015995957 0.011184214 16 8 -0.020381591 0.005200988 -0.013311059 17 8 0.023385279 0.005200988 0.006761823 18 1 -0.002087568 -0.001390294 0.011181247 19 1 -0.007111777 -0.001390294 0.008876985 20 1 -0.011848725 0.001809770 -0.009102073 21 1 -0.001066042 -0.000235907 -0.010654853 22 1 0.008770337 -0.000235907 -0.006143576 23 1 0.014628436 0.001809770 0.003041198 ------------------------------------------------------------------- Cartesian Forces: Max 0.033050105 RMS 0.012003568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021656966 RMS 0.005177896 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00347 0.00548 0.00924 0.00989 0.01211 Eigenvalues --- 0.01598 0.01683 0.01876 0.01915 0.02693 Eigenvalues --- 0.03000 0.03665 0.04096 0.04332 0.04352 Eigenvalues --- 0.04820 0.04960 0.05014 0.05198 0.05540 Eigenvalues --- 0.05848 0.06484 0.07549 0.07840 0.07841 Eigenvalues --- 0.08029 0.08159 0.08721 0.09393 0.10599 Eigenvalues --- 0.12159 0.16000 0.16000 0.16342 0.18664 Eigenvalues --- 0.21735 0.24022 0.24542 0.25000 0.25000 Eigenvalues --- 0.26080 0.26308 0.28266 0.28348 0.28515 Eigenvalues --- 0.29464 0.30648 0.30874 0.31892 0.31892 Eigenvalues --- 0.31895 0.31895 0.31924 0.31924 0.31969 Eigenvalues --- 0.31969 0.33391 0.33391 0.47628 0.50683 Eigenvalues --- 0.50774 0.99283 0.99283 RFO step: Lambda=-1.28371214D-02 EMin= 3.46777916D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02187312 RMS(Int)= 0.00048737 Iteration 2 RMS(Cart)= 0.00052724 RMS(Int)= 0.00020205 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00020205 ClnCor: largest displacement from symmetrization is 1.19D-08 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85023 0.00662 0.00000 0.01817 0.01815 2.86838 R2 2.91464 0.00541 0.00000 0.01953 0.01957 2.93421 R3 2.90992 0.00502 0.00000 0.01743 0.01740 2.92731 R4 2.11037 -0.01472 0.00000 -0.04438 -0.04438 2.06599 R5 2.53602 -0.00123 0.00000 -0.00486 -0.00489 2.53113 R6 2.08370 -0.01069 0.00000 -0.03083 -0.03083 2.05287 R7 2.85023 0.00662 0.00000 0.01817 0.01815 2.86838 R8 2.08370 -0.01069 0.00000 -0.03083 -0.03083 2.05287 R9 2.91464 0.00541 0.00000 0.01953 0.01957 2.93421 R10 2.90992 0.00502 0.00000 0.01743 0.01740 2.92731 R11 2.11037 -0.01472 0.00000 -0.04438 -0.04438 2.06599 R12 2.92011 0.00532 0.00000 0.02182 0.02194 2.94205 R13 2.10982 -0.01348 0.00000 -0.04058 -0.04058 2.06924 R14 2.10900 -0.01104 0.00000 -0.03319 -0.03319 2.07581 R15 2.10982 -0.01348 0.00000 -0.04058 -0.04058 2.06924 R16 2.10900 -0.01104 0.00000 -0.03319 -0.03319 2.07581 R17 2.90860 0.00399 0.00000 0.00884 0.00864 2.91723 R18 2.86133 0.00692 0.00000 0.02010 0.02008 2.88141 R19 2.11042 -0.01132 0.00000 -0.03413 -0.03413 2.07630 R20 2.86133 0.00692 0.00000 0.02010 0.02008 2.88141 R21 2.11042 -0.01132 0.00000 -0.03413 -0.03413 2.07630 R22 2.57324 0.01463 0.00000 0.03001 0.03009 2.60333 R23 2.28927 -0.02166 0.00000 -0.02153 -0.02153 2.26774 R24 2.57324 0.01463 0.00000 0.03001 0.03009 2.60333 R25 2.28927 -0.02166 0.00000 -0.02153 -0.02153 2.26774 A1 1.86221 0.00173 0.00000 0.01958 0.01966 1.88187 A2 1.87081 0.00066 0.00000 0.01074 0.01089 1.88169 A3 1.94532 0.00062 0.00000 0.01211 0.01208 1.95740 A4 1.88365 -0.00123 0.00000 -0.01737 -0.01777 1.86588 A5 1.94900 -0.00031 0.00000 -0.00176 -0.00227 1.94673 A6 1.94852 -0.00135 0.00000 -0.02189 -0.02196 1.92656 A7 2.00081 0.00010 0.00000 -0.00232 -0.00236 1.99845 A8 2.12677 -0.00066 0.00000 -0.00239 -0.00237 2.12440 A9 2.15561 0.00057 0.00000 0.00471 0.00473 2.16034 A10 2.00081 0.00010 0.00000 -0.00232 -0.00236 1.99845 A11 2.15561 0.00057 0.00000 0.00471 0.00473 2.16034 A12 2.12677 -0.00066 0.00000 -0.00239 -0.00237 2.12440 A13 1.86221 0.00173 0.00000 0.01958 0.01966 1.88187 A14 1.87081 0.00066 0.00000 0.01074 0.01089 1.88169 A15 1.94532 0.00062 0.00000 0.01211 0.01208 1.95740 A16 1.88365 -0.00123 0.00000 -0.01737 -0.01777 1.86588 A17 1.94900 -0.00031 0.00000 -0.00176 -0.00227 1.94673 A18 1.94852 -0.00135 0.00000 -0.02189 -0.02196 1.92656 A19 1.91960 -0.00077 0.00000 -0.00673 -0.00677 1.91283 A20 1.90999 -0.00071 0.00000 -0.00713 -0.00709 1.90290 A21 1.91615 0.00026 0.00000 0.00070 0.00073 1.91687 A22 1.92442 0.00089 0.00000 0.01207 0.01213 1.93655 A23 1.93141 0.00078 0.00000 0.00486 0.00479 1.93621 A24 1.86140 -0.00044 0.00000 -0.00374 -0.00380 1.85760 A25 1.91960 -0.00077 0.00000 -0.00673 -0.00677 1.91283 A26 1.90999 -0.00071 0.00000 -0.00713 -0.00709 1.90290 A27 1.91615 0.00026 0.00000 0.00070 0.00073 1.91687 A28 1.92442 0.00089 0.00000 0.01207 0.01213 1.93655 A29 1.93141 0.00078 0.00000 0.00486 0.00479 1.93621 A30 1.86140 -0.00044 0.00000 -0.00374 -0.00380 1.85760 A31 1.92230 -0.00049 0.00000 -0.00413 -0.00412 1.91818 A32 1.98029 -0.00017 0.00000 0.00276 0.00307 1.98335 A33 1.93069 -0.00037 0.00000 -0.00647 -0.00645 1.92424 A34 1.81221 0.00042 0.00000 -0.00045 -0.00075 1.81146 A35 1.94479 0.00089 0.00000 0.00762 0.00757 1.95236 A36 1.87050 -0.00020 0.00000 0.00155 0.00155 1.87205 A37 1.92230 -0.00049 0.00000 -0.00413 -0.00412 1.91818 A38 1.98029 -0.00017 0.00000 0.00276 0.00307 1.98335 A39 1.93069 -0.00037 0.00000 -0.00647 -0.00645 1.92424 A40 1.81221 0.00042 0.00000 -0.00045 -0.00075 1.81146 A41 1.94479 0.00089 0.00000 0.00762 0.00757 1.95236 A42 1.87050 -0.00020 0.00000 0.00155 0.00155 1.87205 A43 1.89977 0.00496 0.00000 0.02255 0.02194 1.92171 A44 2.19690 0.01140 0.00000 0.04155 0.04180 2.23870 A45 2.18651 -0.01636 0.00000 -0.06407 -0.06382 2.12269 A46 1.96182 -0.01025 0.00000 -0.02369 -0.02462 1.93720 A47 1.89977 0.00496 0.00000 0.02255 0.02194 1.92171 A48 2.19690 0.01140 0.00000 0.04155 0.04180 2.23870 A49 2.18651 -0.01636 0.00000 -0.06407 -0.06382 2.12269 D1 1.01205 -0.00033 0.00000 -0.00421 -0.00425 1.00779 D2 -2.13068 -0.00033 0.00000 -0.00232 -0.00239 -2.13307 D3 -1.00228 -0.00007 0.00000 0.00114 0.00123 -1.00105 D4 2.13817 -0.00007 0.00000 0.00303 0.00310 2.14127 D5 -3.13924 0.00078 0.00000 0.01368 0.01374 -3.12550 D6 0.00122 0.00079 0.00000 0.01558 0.01560 0.01682 D7 -0.96161 0.00077 0.00000 0.00576 0.00574 -0.95587 D8 1.15496 0.00092 0.00000 0.01189 0.01196 1.16691 D9 -3.09084 0.00013 0.00000 0.00363 0.00370 -3.08714 D10 1.04408 0.00179 0.00000 0.01953 0.01931 1.06339 D11 -3.12254 0.00195 0.00000 0.02565 0.02553 -3.09702 D12 -1.08516 0.00115 0.00000 0.01739 0.01727 -1.06788 D13 -3.09118 -0.00094 0.00000 -0.02096 -0.02107 -3.11225 D14 -0.97462 -0.00079 0.00000 -0.01484 -0.01485 -0.98947 D15 1.06277 -0.00158 0.00000 -0.02310 -0.02311 1.03966 D16 0.95423 -0.00025 0.00000 -0.00167 -0.00171 0.95252 D17 -1.06857 -0.00035 0.00000 -0.00009 0.00007 -1.06850 D18 3.11190 0.00030 0.00000 0.00068 0.00062 3.11252 D19 -1.04577 -0.00198 0.00000 -0.02122 -0.02108 -1.06685 D20 -3.06857 -0.00208 0.00000 -0.01964 -0.01931 -3.08787 D21 1.11190 -0.00143 0.00000 -0.01887 -0.01875 1.09315 D22 3.08919 0.00012 0.00000 0.00699 0.00679 3.09599 D23 1.06640 0.00002 0.00000 0.00857 0.00857 1.07496 D24 -1.03632 0.00067 0.00000 0.00934 0.00913 -1.02720 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14043 0.00001 0.00000 0.00192 0.00190 -3.14085 D27 -3.14043 -0.00001 0.00000 -0.00192 -0.00190 3.14085 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -1.01205 0.00033 0.00000 0.00421 0.00425 -1.00779 D30 1.00228 0.00007 0.00000 -0.00114 -0.00123 1.00105 D31 3.13924 -0.00078 0.00000 -0.01368 -0.01374 3.12550 D32 2.13068 0.00033 0.00000 0.00232 0.00239 2.13307 D33 -2.13817 0.00007 0.00000 -0.00303 -0.00310 -2.14127 D34 -0.00122 -0.00079 0.00000 -0.01558 -0.01560 -0.01682 D35 0.96161 -0.00077 0.00000 -0.00576 -0.00574 0.95587 D36 -1.15496 -0.00092 0.00000 -0.01189 -0.01196 -1.16691 D37 3.09084 -0.00013 0.00000 -0.00363 -0.00370 3.08714 D38 -1.04408 -0.00179 0.00000 -0.01953 -0.01931 -1.06339 D39 3.12254 -0.00195 0.00000 -0.02565 -0.02553 3.09702 D40 1.08516 -0.00115 0.00000 -0.01739 -0.01727 1.06788 D41 3.09118 0.00094 0.00000 0.02096 0.02107 3.11225 D42 0.97462 0.00079 0.00000 0.01484 0.01485 0.98947 D43 -1.06277 0.00158 0.00000 0.02310 0.02311 -1.03966 D44 -0.95423 0.00025 0.00000 0.00167 0.00171 -0.95252 D45 1.06857 0.00035 0.00000 0.00009 -0.00007 1.06850 D46 -3.11190 -0.00030 0.00000 -0.00068 -0.00062 -3.11252 D47 1.04577 0.00198 0.00000 0.02122 0.02108 1.06685 D48 3.06857 0.00208 0.00000 0.01964 0.01931 3.08787 D49 -1.11190 0.00143 0.00000 0.01887 0.01875 -1.09315 D50 -3.08919 -0.00012 0.00000 -0.00699 -0.00679 -3.09599 D51 -1.06640 -0.00002 0.00000 -0.00857 -0.00857 -1.07496 D52 1.03632 -0.00067 0.00000 -0.00934 -0.00913 1.02720 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10790 0.00082 0.00000 0.00546 0.00546 -2.10244 D55 2.12014 0.00032 0.00000 -0.00041 -0.00046 2.11968 D56 2.10790 -0.00082 0.00000 -0.00546 -0.00546 2.10244 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.05515 -0.00049 0.00000 -0.00587 -0.00592 -2.06107 D59 -2.12014 -0.00032 0.00000 0.00041 0.00046 -2.11968 D60 2.05515 0.00049 0.00000 0.00587 0.00592 2.06107 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.12590 -0.00021 0.00000 0.00087 0.00107 2.12696 D64 -2.14945 0.00020 0.00000 0.00591 0.00593 -2.14351 D65 -2.12590 0.00021 0.00000 -0.00087 -0.00107 -2.12696 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.00784 0.00041 0.00000 0.00504 0.00487 2.01271 D68 2.14945 -0.00020 0.00000 -0.00591 -0.00593 2.14351 D69 -2.00784 -0.00041 0.00000 -0.00504 -0.00487 -2.01271 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -2.23948 0.00068 0.00000 0.04151 0.04206 -2.19742 D72 0.90414 0.00033 0.00000 0.02669 0.02679 0.93093 D73 -0.15267 0.00027 0.00000 0.03768 0.03820 -0.11447 D74 2.99094 -0.00008 0.00000 0.02287 0.02293 3.01388 D75 1.90729 0.00140 0.00000 0.04681 0.04714 1.95443 D76 -1.23229 0.00105 0.00000 0.03200 0.03188 -1.20041 D77 2.23948 -0.00068 0.00000 -0.04151 -0.04206 2.19742 D78 -0.90414 -0.00033 0.00000 -0.02669 -0.02679 -0.93093 D79 0.15267 -0.00027 0.00000 -0.03768 -0.03820 0.11447 D80 -2.99094 0.00008 0.00000 -0.02287 -0.02293 -3.01388 D81 -1.90729 -0.00140 0.00000 -0.04681 -0.04714 -1.95443 D82 1.23229 -0.00105 0.00000 -0.03200 -0.03188 1.20041 D83 -0.26869 0.00262 0.00000 0.07227 0.07158 -0.19711 D84 2.87491 0.00223 0.00000 0.05741 0.05736 2.93227 D85 0.26869 -0.00262 0.00000 -0.07227 -0.07158 0.19711 D86 -2.87491 -0.00223 0.00000 -0.05741 -0.05736 -2.93227 Item Value Threshold Converged? Maximum Force 0.021657 0.000450 NO RMS Force 0.005178 0.000300 NO Maximum Displacement 0.112636 0.001800 NO RMS Displacement 0.021966 0.001200 NO Predicted change in Energy=-6.917193D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006227 -0.012649 0.014880 2 6 0 -0.009803 -0.009890 1.532755 3 6 0 1.207673 -0.009890 2.091128 4 6 0 2.355668 -0.012649 1.098120 5 6 0 2.197934 -1.264207 0.192775 6 6 0 0.782802 -1.264207 -0.456249 7 1 0 0.224297 -2.163995 -0.177917 8 1 0 0.853708 -1.269139 -1.552420 9 1 0 2.351381 -2.163995 0.797631 10 1 0 2.982411 -1.269139 -0.576129 11 6 0 2.194656 1.227667 0.184173 12 6 0 0.791460 1.227667 -0.459378 13 6 0 0.185530 2.552747 -0.009978 14 8 0 1.129983 3.304365 0.654046 15 6 0 2.249400 2.552747 0.936579 16 8 0 3.097712 2.945763 1.688899 17 8 0 -0.938079 2.945763 -0.162043 18 1 0 0.844574 1.248934 -1.556616 19 1 0 2.991550 1.248934 -0.571944 20 1 0 3.329802 0.003735 1.594154 21 1 0 1.380247 -0.008757 3.163662 22 1 0 -0.935219 -0.008757 2.101716 23 1 0 -1.017697 0.003735 -0.399747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517882 0.000000 3 C 2.405072 1.339414 0.000000 4 C 2.598453 2.405072 1.517882 0.000000 5 C 2.540938 2.871055 2.481466 1.552716 0.000000 6 C 1.552716 2.481466 2.871055 2.540938 1.556865 7 H 2.172234 2.760683 3.279599 3.286229 2.200517 8 H 2.185105 3.442334 3.871233 3.295453 2.202878 9 H 3.286229 3.279599 2.760683 2.172234 1.094996 10 H 3.295453 3.871233 3.442334 2.185105 1.098473 11 C 2.531981 2.865286 2.478339 1.549067 2.491891 12 C 1.549067 2.478339 2.865286 2.531981 2.934775 13 C 2.572673 2.997547 3.467929 3.538169 4.319724 14 O 3.563999 3.613243 3.613243 3.563999 4.714355 15 C 3.538169 3.467929 2.997547 2.572673 3.889091 16 O 4.603149 4.291494 3.531277 3.106743 4.557613 17 O 3.106743 3.531277 4.291494 4.603149 5.261589 18 H 2.187476 3.443662 3.875889 3.304939 3.347809 19 H 3.304939 3.875889 3.443662 2.187476 2.744175 20 H 3.690998 3.340197 2.179587 1.093277 2.202877 21 H 3.440517 2.142919 1.086330 2.284278 3.327302 22 H 2.284278 1.086330 2.142919 3.440517 3.877738 23 H 1.093277 2.179587 3.340197 3.690998 3.506999 6 7 8 9 10 6 C 0.000000 7 H 1.094996 0.000000 8 H 1.098473 1.756754 0.000000 9 H 2.200517 2.340124 2.926864 0.000000 10 H 2.202878 2.926864 2.341905 1.756754 0.000000 11 C 2.934775 3.939137 3.323843 3.450256 2.726290 12 C 2.491891 3.450256 2.726290 3.939137 3.323843 13 C 3.889091 4.719890 4.175213 5.252695 4.769684 14 O 4.714355 5.604944 5.085446 5.604944 5.085446 15 C 4.319724 5.252695 4.769684 4.719890 4.175213 16 O 5.261589 6.152329 5.771231 5.240324 4.786340 17 O 4.557613 5.240324 4.786340 6.152329 5.771231 18 H 2.744175 3.732779 2.518093 4.411466 3.445633 19 H 3.347809 4.411466 3.445633 3.732779 2.518093 20 H 3.506999 4.181322 4.201450 2.508149 2.539886 21 H 3.877738 4.140945 4.909912 3.344586 4.259288 22 H 3.327302 3.344586 4.259288 4.140945 4.909912 23 H 2.202877 2.508149 2.539886 4.181322 4.201450 11 12 13 14 15 11 C 0.000000 12 C 1.543734 0.000000 13 C 2.414564 1.524778 0.000000 14 O 2.380543 2.380543 1.377624 0.000000 15 C 1.524778 2.414564 2.270579 1.377624 0.000000 16 O 2.455925 3.589672 3.394326 2.251994 1.200034 17 O 3.589672 2.455925 1.200034 2.251994 3.394326 18 H 2.203070 1.098729 2.127524 3.032043 3.144755 19 H 1.098729 2.203070 3.144755 3.032043 2.127524 20 H 2.185089 3.486858 4.353981 4.076416 2.845547 21 H 3.327065 3.873220 4.249781 4.163842 3.503802 22 H 3.873220 3.327065 3.503802 4.163842 4.249781 23 H 3.486858 2.185089 2.845547 4.076416 4.353981 16 17 18 19 20 16 O 0.000000 17 O 4.440000 0.000000 18 H 4.299910 2.828765 0.000000 19 H 2.828765 4.299910 2.362008 0.000000 20 H 2.952689 5.473076 4.201694 2.521293 0.000000 21 H 3.722069 5.016387 4.914240 4.258267 2.502854 22 H 5.016387 3.722069 4.258267 4.914240 4.295134 23 H 5.473076 2.952689 2.521293 4.201694 4.782927 21 22 23 21 H 0.000000 22 H 2.547374 0.000000 23 H 4.295134 2.502854 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088053 1.063508 1.299226 2 6 0 -1.465814 0.966314 0.669707 3 6 0 -1.465814 0.966314 -0.669707 4 6 0 -0.088053 1.063508 -1.299226 5 6 0 0.581764 2.363909 -0.778433 6 6 0 0.581764 2.363909 0.778433 7 1 0 0.035554 3.228373 1.170062 8 1 0 1.604963 2.438981 1.170952 9 1 0 0.035554 3.228373 -1.170062 10 1 0 1.604963 2.438981 -1.170952 11 6 0 0.758589 -0.121691 -0.771867 12 6 0 0.758589 -0.121691 0.771867 13 6 0 0.189655 -1.488873 1.135289 14 8 0 0.031689 -2.253081 0.000000 15 6 0 0.189655 -1.488873 -1.135289 16 8 0 -0.112886 -1.903547 -2.220000 17 8 0 -0.112886 -1.903547 2.220000 18 1 0 1.777147 -0.073198 1.181004 19 1 0 1.777147 -0.073198 -1.181004 20 1 0 -0.131609 1.044100 -2.391463 21 1 0 -2.366573 0.903442 -1.273687 22 1 0 -2.366573 0.903442 1.273687 23 1 0 -0.131609 1.044100 2.391463 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2970064 0.8901033 0.6633936 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.7992042887 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+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= 215 RedAO= T EigKep= 6.20D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 Initial guess from the checkpoint file: "/scratch/webmo-13362/264458/Gau-15693.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000146 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -612.756962973 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.0091 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002981371 -0.000781282 0.003796856 2 6 0.000747520 0.000120789 -0.000612286 3 6 -0.000023677 0.000120789 -0.000965981 4 6 -0.000932346 -0.000781282 0.004736604 5 6 0.001346112 -0.001672037 -0.001430538 6 6 0.000205903 -0.001672037 -0.001953474 7 1 0.000332476 0.000448847 0.000495310 8 1 0.000118978 0.000793017 0.000871929 9 1 -0.000592288 0.000448847 0.000071184 10 1 -0.000738419 0.000793017 0.000478699 11 6 -0.000741456 0.003670387 -0.004067290 12 6 0.003566157 0.003670387 -0.002091681 13 6 -0.011271382 -0.004690150 -0.004893063 14 8 -0.001948975 0.005143468 0.004249542 15 6 0.011061948 -0.004690150 0.005349714 16 8 -0.001139468 0.000100213 -0.003237006 17 8 0.003196595 0.000100213 -0.001248349 18 1 -0.001130447 -0.000939460 0.001093655 19 1 -0.000091300 -0.000939460 0.001570241 20 1 -0.000020297 0.000455460 -0.000825960 21 1 0.000662215 -0.000077519 -0.000219524 22 1 -0.000265678 -0.000077519 -0.000645085 23 1 0.000639200 0.000455460 -0.000523494 ------------------------------------------------------------------- Cartesian Forces: Max 0.011271382 RMS 0.002837167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007376017 RMS 0.001124531 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.19D-03 DEPred=-6.92D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.80D-01 DXNew= 5.0454D-01 8.4021D-01 Trust test= 1.04D+00 RLast= 2.80D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00347 0.00554 0.00868 0.00945 0.01215 Eigenvalues --- 0.01509 0.01673 0.01875 0.01937 0.02726 Eigenvalues --- 0.03034 0.03654 0.04126 0.04413 0.04470 Eigenvalues --- 0.04789 0.04925 0.04978 0.05064 0.05529 Eigenvalues --- 0.05802 0.06455 0.07482 0.07792 0.07797 Eigenvalues --- 0.08071 0.08110 0.08732 0.09370 0.10514 Eigenvalues --- 0.12150 0.15962 0.16000 0.16391 0.18675 Eigenvalues --- 0.21675 0.24065 0.24541 0.24998 0.26094 Eigenvalues --- 0.26301 0.26329 0.28008 0.28303 0.28528 Eigenvalues --- 0.29524 0.30709 0.30870 0.31750 0.31892 Eigenvalues --- 0.31895 0.31911 0.31924 0.31950 0.31969 Eigenvalues --- 0.32650 0.33391 0.33788 0.45895 0.50739 Eigenvalues --- 0.50898 0.97999 0.99283 RFO step: Lambda=-1.38839656D-03 EMin= 3.46792878D-03 Quartic linear search produced a step of 0.12187. Iteration 1 RMS(Cart)= 0.01683680 RMS(Int)= 0.00052873 Iteration 2 RMS(Cart)= 0.00061961 RMS(Int)= 0.00009026 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00009026 ClnCor: largest displacement from symmetrization is 8.12D-09 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86838 -0.00094 0.00221 -0.00550 -0.00329 2.86509 R2 2.93421 0.00070 0.00238 0.00244 0.00484 2.93905 R3 2.92731 0.00154 0.00212 0.00543 0.00753 2.93484 R4 2.06599 -0.00039 -0.00541 0.00098 -0.00443 2.06156 R5 2.53113 0.00075 -0.00060 0.00009 -0.00050 2.53062 R6 2.05287 -0.00011 -0.00376 0.00123 -0.00252 2.05034 R7 2.86838 -0.00094 0.00221 -0.00550 -0.00329 2.86509 R8 2.05287 -0.00011 -0.00376 0.00123 -0.00252 2.05034 R9 2.93421 0.00070 0.00238 0.00244 0.00484 2.93905 R10 2.92731 0.00154 0.00212 0.00543 0.00753 2.93484 R11 2.06599 -0.00039 -0.00541 0.00098 -0.00443 2.06156 R12 2.94205 -0.00048 0.00267 -0.00084 0.00188 2.94393 R13 2.06924 -0.00041 -0.00495 0.00069 -0.00425 2.06499 R14 2.07581 -0.00087 -0.00404 -0.00128 -0.00533 2.07048 R15 2.06924 -0.00041 -0.00495 0.00069 -0.00425 2.06499 R16 2.07581 -0.00087 -0.00404 -0.00128 -0.00533 2.07048 R17 2.91723 0.00151 0.00105 0.00121 0.00223 2.91947 R18 2.88141 -0.00097 0.00245 -0.00570 -0.00324 2.87817 R19 2.07630 -0.00116 -0.00416 -0.00227 -0.00643 2.06986 R20 2.88141 -0.00097 0.00245 -0.00570 -0.00324 2.87817 R21 2.07630 -0.00116 -0.00416 -0.00227 -0.00643 2.06986 R22 2.60333 0.00738 0.00367 0.01648 0.02013 2.62347 R23 2.26774 -0.00280 -0.00262 -0.00211 -0.00474 2.26300 R24 2.60333 0.00738 0.00367 0.01648 0.02013 2.62347 R25 2.26774 -0.00280 -0.00262 -0.00211 -0.00474 2.26300 A1 1.88187 0.00003 0.00240 0.00203 0.00444 1.88631 A2 1.88169 0.00005 0.00133 0.00250 0.00386 1.88556 A3 1.95740 0.00051 0.00147 0.00511 0.00658 1.96397 A4 1.86588 -0.00007 -0.00217 -0.00512 -0.00737 1.85851 A5 1.94673 -0.00012 -0.00028 0.00015 -0.00026 1.94648 A6 1.92656 -0.00042 -0.00268 -0.00493 -0.00762 1.91894 A7 1.99845 0.00015 -0.00029 0.00098 0.00069 1.99914 A8 2.12440 -0.00078 -0.00029 -0.00518 -0.00546 2.11893 A9 2.16034 0.00063 0.00058 0.00419 0.00477 2.16511 A10 1.99845 0.00015 -0.00029 0.00098 0.00069 1.99914 A11 2.16034 0.00063 0.00058 0.00419 0.00477 2.16511 A12 2.12440 -0.00078 -0.00029 -0.00518 -0.00546 2.11893 A13 1.88187 0.00003 0.00240 0.00203 0.00444 1.88631 A14 1.88169 0.00005 0.00133 0.00250 0.00386 1.88556 A15 1.95740 0.00051 0.00147 0.00511 0.00658 1.96397 A16 1.86588 -0.00007 -0.00217 -0.00512 -0.00737 1.85851 A17 1.94673 -0.00012 -0.00028 0.00015 -0.00026 1.94648 A18 1.92656 -0.00042 -0.00268 -0.00493 -0.00762 1.91894 A19 1.91283 0.00014 -0.00082 -0.00002 -0.00086 1.91198 A20 1.90290 0.00000 -0.00086 0.00036 -0.00049 1.90241 A21 1.91687 -0.00036 0.00009 -0.00477 -0.00468 1.91219 A22 1.93655 -0.00027 0.00148 -0.00243 -0.00094 1.93561 A23 1.93621 0.00009 0.00058 -0.00099 -0.00043 1.93578 A24 1.85760 0.00040 -0.00046 0.00797 0.00750 1.86510 A25 1.91283 0.00014 -0.00082 -0.00002 -0.00086 1.91198 A26 1.90290 0.00000 -0.00086 0.00036 -0.00049 1.90241 A27 1.91687 -0.00036 0.00009 -0.00477 -0.00468 1.91219 A28 1.93655 -0.00027 0.00148 -0.00243 -0.00094 1.93561 A29 1.93621 0.00009 0.00058 -0.00099 -0.00043 1.93578 A30 1.85760 0.00040 -0.00046 0.00797 0.00750 1.86510 A31 1.91818 -0.00032 -0.00050 -0.00077 -0.00127 1.91691 A32 1.98335 -0.00176 0.00037 -0.01028 -0.00981 1.97354 A33 1.92424 0.00029 -0.00079 -0.00673 -0.00750 1.91674 A34 1.81146 0.00204 -0.00009 0.00849 0.00829 1.81975 A35 1.95236 -0.00010 0.00092 0.00640 0.00729 1.95965 A36 1.87205 -0.00008 0.00019 0.00398 0.00406 1.87611 A37 1.91818 -0.00032 -0.00050 -0.00077 -0.00127 1.91691 A38 1.98335 -0.00176 0.00037 -0.01028 -0.00981 1.97354 A39 1.92424 0.00029 -0.00079 -0.00673 -0.00750 1.91674 A40 1.81146 0.00204 -0.00009 0.00849 0.00829 1.81975 A41 1.95236 -0.00010 0.00092 0.00640 0.00729 1.95965 A42 1.87205 -0.00008 0.00019 0.00398 0.00406 1.87611 A43 1.92171 -0.00207 0.00267 -0.01014 -0.00804 1.91368 A44 2.23870 0.00129 0.00509 0.00359 0.00851 2.24722 A45 2.12269 0.00078 -0.00778 0.00710 -0.00085 2.12184 A46 1.93720 0.00021 -0.00300 0.01278 0.00931 1.94651 A47 1.92171 -0.00207 0.00267 -0.01014 -0.00804 1.91368 A48 2.23870 0.00129 0.00509 0.00359 0.00851 2.24722 A49 2.12269 0.00078 -0.00778 0.00710 -0.00085 2.12184 D1 1.00779 -0.00031 -0.00052 -0.00213 -0.00266 1.00513 D2 -2.13307 -0.00011 -0.00029 -0.00068 -0.00100 -2.13407 D3 -1.00105 -0.00027 0.00015 0.00154 0.00173 -0.99932 D4 2.14127 -0.00007 0.00038 0.00299 0.00339 2.14466 D5 -3.12550 -0.00011 0.00167 0.00279 0.00448 -3.12102 D6 0.01682 0.00009 0.00190 0.00424 0.00615 0.02296 D7 -0.95587 0.00030 0.00070 0.00255 0.00325 -0.95261 D8 1.16691 0.00006 0.00146 -0.00023 0.00125 1.16816 D9 -3.08714 0.00034 0.00045 0.00688 0.00735 -3.07979 D10 1.06339 0.00035 0.00235 0.00388 0.00619 1.06958 D11 -3.09702 0.00010 0.00311 0.00110 0.00418 -3.09284 D12 -1.06788 0.00038 0.00210 0.00821 0.01028 -1.05760 D13 -3.11225 -0.00028 -0.00257 -0.00535 -0.00793 -3.12019 D14 -0.98947 -0.00052 -0.00181 -0.00813 -0.00994 -0.99941 D15 1.03966 -0.00024 -0.00282 -0.00101 -0.00384 1.03582 D16 0.95252 -0.00002 -0.00021 -0.00241 -0.00264 0.94989 D17 -1.06850 -0.00128 0.00001 -0.00623 -0.00616 -1.07466 D18 3.11252 -0.00017 0.00008 0.00057 0.00060 3.11313 D19 -1.06685 -0.00005 -0.00257 -0.00342 -0.00596 -1.07281 D20 -3.08787 -0.00130 -0.00235 -0.00724 -0.00948 -3.09736 D21 1.09315 -0.00020 -0.00229 -0.00044 -0.00272 1.09043 D22 3.09599 0.00038 0.00083 0.00246 0.00323 3.09921 D23 1.07496 -0.00088 0.00104 -0.00136 -0.00030 1.07467 D24 -1.02720 0.00023 0.00111 0.00543 0.00647 -1.02073 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14085 0.00021 0.00023 0.00149 0.00172 -3.13913 D27 3.14085 -0.00021 -0.00023 -0.00149 -0.00172 3.13913 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -1.00779 0.00031 0.00052 0.00213 0.00266 -1.00513 D30 1.00105 0.00027 -0.00015 -0.00154 -0.00173 0.99932 D31 3.12550 0.00011 -0.00167 -0.00279 -0.00448 3.12102 D32 2.13307 0.00011 0.00029 0.00068 0.00100 2.13407 D33 -2.14127 0.00007 -0.00038 -0.00299 -0.00339 -2.14466 D34 -0.01682 -0.00009 -0.00190 -0.00424 -0.00615 -0.02296 D35 0.95587 -0.00030 -0.00070 -0.00255 -0.00325 0.95261 D36 -1.16691 -0.00006 -0.00146 0.00023 -0.00125 -1.16816 D37 3.08714 -0.00034 -0.00045 -0.00688 -0.00735 3.07979 D38 -1.06339 -0.00035 -0.00235 -0.00388 -0.00619 -1.06958 D39 3.09702 -0.00010 -0.00311 -0.00110 -0.00418 3.09284 D40 1.06788 -0.00038 -0.00210 -0.00821 -0.01028 1.05760 D41 3.11225 0.00028 0.00257 0.00535 0.00793 3.12019 D42 0.98947 0.00052 0.00181 0.00813 0.00994 0.99941 D43 -1.03966 0.00024 0.00282 0.00101 0.00384 -1.03582 D44 -0.95252 0.00002 0.00021 0.00241 0.00264 -0.94989 D45 1.06850 0.00128 -0.00001 0.00623 0.00616 1.07466 D46 -3.11252 0.00017 -0.00008 -0.00057 -0.00060 -3.11313 D47 1.06685 0.00005 0.00257 0.00342 0.00596 1.07281 D48 3.08787 0.00130 0.00235 0.00724 0.00948 3.09736 D49 -1.09315 0.00020 0.00229 0.00044 0.00272 -1.09043 D50 -3.09599 -0.00038 -0.00083 -0.00246 -0.00323 -3.09921 D51 -1.07496 0.00088 -0.00104 0.00136 0.00030 -1.07467 D52 1.02720 -0.00023 -0.00111 -0.00543 -0.00647 1.02073 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10244 0.00008 0.00067 0.00112 0.00178 -2.10066 D55 2.11968 -0.00030 -0.00006 -0.00664 -0.00670 2.11297 D56 2.10244 -0.00008 -0.00067 -0.00112 -0.00178 2.10066 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.06107 -0.00038 -0.00072 -0.00775 -0.00848 -2.06955 D59 -2.11968 0.00030 0.00006 0.00664 0.00670 -2.11297 D60 2.06107 0.00038 0.00072 0.00775 0.00848 2.06955 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.12696 -0.00107 0.00013 -0.00762 -0.00746 2.11951 D64 -2.14351 -0.00007 0.00072 0.00474 0.00549 -2.13802 D65 -2.12696 0.00107 -0.00013 0.00762 0.00746 -2.11951 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.01271 0.00100 0.00059 0.01237 0.01295 2.02566 D68 2.14351 0.00007 -0.00072 -0.00474 -0.00549 2.13802 D69 -2.01271 -0.00100 -0.00059 -0.01237 -0.01295 -2.02566 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -2.19742 0.00046 0.00513 0.02693 0.03216 -2.16526 D72 0.93093 0.00060 0.00326 0.07430 0.07765 1.00858 D73 -0.11447 0.00044 0.00466 0.02601 0.03070 -0.08377 D74 3.01388 0.00058 0.00279 0.07337 0.07620 3.09007 D75 1.95443 0.00128 0.00574 0.03922 0.04501 1.99944 D76 -1.20041 0.00142 0.00388 0.08658 0.09050 -1.10991 D77 2.19742 -0.00046 -0.00513 -0.02693 -0.03216 2.16526 D78 -0.93093 -0.00060 -0.00326 -0.07430 -0.07765 -1.00858 D79 0.11447 -0.00044 -0.00466 -0.02601 -0.03070 0.08377 D80 -3.01388 -0.00058 -0.00279 -0.07337 -0.07620 -3.09007 D81 -1.95443 -0.00128 -0.00574 -0.03922 -0.04501 -1.99944 D82 1.20041 -0.00142 -0.00388 -0.08658 -0.09050 1.10991 D83 -0.19711 0.00084 0.00872 0.04374 0.05247 -0.14464 D84 2.93227 0.00097 0.00699 0.08739 0.09420 3.02647 D85 0.19711 -0.00084 -0.00872 -0.04374 -0.05247 0.14464 D86 -2.93227 -0.00097 -0.00699 -0.08739 -0.09420 -3.02647 Item Value Threshold Converged? Maximum Force 0.007376 0.000450 NO RMS Force 0.001125 0.000300 NO Maximum Displacement 0.109081 0.001800 NO RMS Displacement 0.016720 0.001200 NO Predicted change in Energy=-8.524838D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010033 -0.014606 0.022948 2 6 0 -0.012562 -0.014394 1.539087 3 6 0 1.204673 -0.014394 2.097350 4 6 0 2.352037 -0.014606 1.106268 5 6 0 2.199171 -1.262922 0.191270 6 6 0 0.783136 -1.262922 -0.458169 7 1 0 0.228710 -2.163924 -0.184490 8 1 0 0.854316 -1.253353 -1.551465 9 1 0 2.353483 -2.163924 0.789999 10 1 0 2.981290 -1.253353 -0.575967 11 6 0 2.193851 1.227378 0.187343 12 6 0 0.789583 1.227378 -0.456700 13 6 0 0.171168 2.545095 -0.008478 14 8 0 1.109820 3.284775 0.698008 15 6 0 2.257634 2.545095 0.948441 16 8 0 3.135877 2.966882 1.644757 17 8 0 -0.929525 2.966882 -0.219766 18 1 0 0.834615 1.240191 -1.551023 19 1 0 2.993809 1.240191 -0.560748 20 1 0 3.326913 0.006128 1.595471 21 1 0 1.382144 -0.016471 3.167730 22 1 0 -0.939540 -0.016471 2.102932 23 1 0 -1.016810 0.006128 -0.396699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516142 0.000000 3 C 2.403884 1.339148 0.000000 4 C 2.598645 2.403884 1.516142 0.000000 5 C 2.543071 2.875274 2.486160 1.555276 0.000000 6 C 1.555276 2.486160 2.875274 2.543071 1.557860 7 H 2.172463 2.765757 3.283257 3.285444 2.199026 8 H 2.181827 3.440642 3.869319 3.292599 2.201329 9 H 3.285444 3.283257 2.765757 2.172463 1.092745 10 H 3.292599 3.869319 3.440642 2.181827 1.095653 11 C 2.535085 2.870099 2.483666 1.553052 2.490309 12 C 1.553052 2.483666 2.870099 2.535085 2.934008 13 C 2.566299 2.996614 3.471834 3.542727 4.318992 14 O 3.549041 3.584922 3.584922 3.549041 4.703724 15 C 3.542727 3.471834 2.996614 2.566299 3.883004 16 O 4.627774 4.337262 3.580837 3.129481 4.569605 17 O 3.129481 3.580837 4.337262 4.627774 5.277209 18 H 2.182964 3.440999 3.875765 3.307308 3.341134 19 H 3.307308 3.875765 3.440999 2.182964 2.731768 20 H 3.688966 3.340014 2.180872 1.090932 2.203196 21 H 3.439159 2.144221 1.084995 2.278228 3.328737 22 H 2.278228 1.084995 2.144221 3.439159 3.880670 23 H 1.090932 2.180872 3.340014 3.688966 3.506955 6 7 8 9 10 6 C 0.000000 7 H 1.092745 0.000000 8 H 1.095653 1.757596 0.000000 9 H 2.199026 2.337581 2.925593 0.000000 10 H 2.201329 2.925593 2.340003 1.757596 0.000000 11 C 2.934008 3.937127 3.312376 3.448131 2.712329 12 C 2.490309 3.448131 2.712329 3.937127 3.312376 13 C 3.883004 4.712658 4.156406 5.251183 4.758890 14 O 4.703724 5.589586 5.071491 5.589586 5.071491 15 C 4.318992 5.251183 4.758890 4.712658 4.156406 16 O 5.277209 6.174378 5.764698 5.260031 4.771363 17 O 4.569605 5.260031 4.771363 6.174378 5.764698 18 H 2.731768 3.717866 2.493622 4.401743 3.431721 19 H 3.341134 4.401743 3.431721 3.717866 2.493622 20 H 3.506955 4.180461 4.195621 2.511071 2.533948 21 H 3.880670 4.144797 4.907065 3.347934 4.254694 22 H 3.328737 3.347934 4.254694 4.144797 4.907065 23 H 2.203196 2.511071 2.533948 4.180461 4.195621 11 12 13 14 15 11 C 0.000000 12 C 1.544915 0.000000 13 C 2.421977 1.523061 0.000000 14 O 2.380921 2.380921 1.388279 0.000000 15 C 1.523061 2.421977 2.295438 1.388279 0.000000 16 O 2.457100 3.598207 3.420613 2.258826 1.197527 17 O 3.598207 2.457100 1.197527 2.258826 3.420613 18 H 2.206718 1.095325 2.126589 3.051918 3.158335 19 H 1.095325 2.206718 3.158335 3.051918 2.126589 20 H 2.181308 3.484380 4.356344 4.058382 2.829904 21 H 3.329976 3.877471 4.256334 4.131816 3.500477 22 H 3.877471 3.329976 3.500477 4.131816 4.256334 23 H 3.484380 2.181308 2.829904 4.058382 4.356344 16 17 18 19 20 16 O 0.000000 17 O 4.472576 0.000000 18 H 4.300033 2.804621 0.000000 19 H 2.804621 4.300033 2.375451 0.000000 20 H 2.967320 5.493489 4.199392 2.506621 0.000000 21 H 3.780929 5.071424 4.913820 4.251848 2.500927 22 H 5.071424 3.780929 4.251848 4.913820 4.296585 23 H 5.493489 2.967320 2.506621 4.199392 4.778773 21 22 23 21 H 0.000000 22 H 2.554214 0.000000 23 H 4.296585 2.500927 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094202 1.065452 1.299323 2 6 0 -1.470559 0.977442 0.669574 3 6 0 -1.470559 0.977442 -0.669574 4 6 0 -0.094202 1.065452 -1.299323 5 6 0 0.592745 2.360125 -0.778930 6 6 0 0.592745 2.360125 0.778930 7 1 0 0.056469 3.228749 1.168791 8 1 0 1.614717 2.415727 1.170001 9 1 0 0.056469 3.228749 -1.168791 10 1 0 1.614717 2.415727 -1.170001 11 6 0 0.752626 -0.125038 -0.772457 12 6 0 0.752626 -0.125038 0.772457 13 6 0 0.172641 -1.482430 1.147719 14 8 0 -0.030628 -2.236580 0.000000 15 6 0 0.172641 -1.482430 -1.147719 16 8 0 -0.066770 -1.920347 -2.236288 17 8 0 -0.066770 -1.920347 2.236288 18 1 0 1.764858 -0.073307 1.187726 19 1 0 1.764858 -0.073307 -1.187726 20 1 0 -0.131066 1.042324 -2.389387 21 1 0 -2.367818 0.922288 -1.277107 22 1 0 -2.367818 0.922288 1.277107 23 1 0 -0.131066 1.042324 2.389387 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2867860 0.8893330 0.6603374 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 829.7510479956 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+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= 215 RedAO= T EigKep= 6.10D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 Initial guess from the checkpoint file: "/scratch/webmo-13362/264458/Gau-15693.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001213 Ang= 0.14 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -612.757856710 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0091 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000659164 -0.000882739 0.002168563 2 6 0.000676336 -0.000036492 -0.001493587 3 6 0.000690664 -0.000036492 -0.001487016 4 6 -0.002073509 -0.000882739 0.000915272 5 6 -0.000819173 0.000376163 -0.000054717 6 6 0.000575916 0.000376163 0.000585115 7 1 -0.000332923 -0.000849254 0.000396132 8 1 0.000062090 0.000213043 -0.000744128 9 1 -0.000083003 -0.000849254 0.000510753 10 1 0.000523431 0.000213043 -0.000532542 11 6 -0.002892050 0.001450302 -0.000234126 12 6 0.002064276 0.001450302 0.002039003 13 6 0.001163582 0.000337318 -0.004420334 14 8 -0.002098513 0.000388981 0.004575594 15 6 0.002590821 0.000337318 -0.003765757 16 8 -0.000324698 -0.000504163 0.000541737 17 8 -0.000198717 -0.000504163 0.000599516 18 1 -0.000619930 -0.000310677 -0.000682726 19 1 0.000921864 -0.000310677 0.000024390 20 1 0.001085995 0.000059190 0.000419720 21 1 0.000223286 -0.000047182 0.000821550 22 1 -0.000768292 -0.000047182 0.000366780 23 1 -0.001026616 0.000059190 -0.000549191 ------------------------------------------------------------------- Cartesian Forces: Max 0.004575594 RMS 0.001307441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001563137 RMS 0.000472796 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -8.94D-04 DEPred=-8.52D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-01 DXNew= 8.4853D-01 8.2913D-01 Trust test= 1.05D+00 RLast= 2.76D-01 DXMaxT set to 8.29D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00345 0.00556 0.00731 0.00943 0.01220 Eigenvalues --- 0.01519 0.01672 0.01880 0.01951 0.02758 Eigenvalues --- 0.03062 0.03662 0.04162 0.04423 0.04564 Eigenvalues --- 0.04793 0.04931 0.04950 0.05022 0.05483 Eigenvalues --- 0.05750 0.06400 0.07483 0.07768 0.07781 Eigenvalues --- 0.08062 0.08137 0.08762 0.09425 0.10521 Eigenvalues --- 0.12145 0.15944 0.16000 0.16348 0.18678 Eigenvalues --- 0.21706 0.24441 0.24523 0.24986 0.26183 Eigenvalues --- 0.26306 0.26532 0.27329 0.28332 0.28538 Eigenvalues --- 0.29587 0.30789 0.31026 0.31885 0.31892 Eigenvalues --- 0.31895 0.31916 0.31924 0.31965 0.31969 Eigenvalues --- 0.33098 0.33391 0.36906 0.44148 0.50840 Eigenvalues --- 0.50840 0.98159 0.99283 RFO step: Lambda=-1.24578056D-03 EMin= 3.45182544D-03 Quartic linear search produced a step of 0.15782. Iteration 1 RMS(Cart)= 0.01783912 RMS(Int)= 0.00150722 Iteration 2 RMS(Cart)= 0.00117804 RMS(Int)= 0.00061471 Iteration 3 RMS(Cart)= 0.00000453 RMS(Int)= 0.00061470 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061470 ClnCor: largest displacement from symmetrization is 1.88D-08 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86509 -0.00111 -0.00052 -0.00488 -0.00542 2.85967 R2 2.93905 0.00009 0.00076 0.00441 0.00528 2.94432 R3 2.93484 0.00143 0.00119 0.01107 0.01218 2.94702 R4 2.06156 0.00116 -0.00070 -0.00118 -0.00188 2.05968 R5 2.53062 0.00004 -0.00008 -0.00066 -0.00081 2.52981 R6 2.05034 0.00085 -0.00040 -0.00048 -0.00088 2.04946 R7 2.86509 -0.00111 -0.00052 -0.00488 -0.00542 2.85967 R8 2.05034 0.00085 -0.00040 -0.00048 -0.00088 2.04946 R9 2.93905 0.00009 0.00076 0.00441 0.00528 2.94432 R10 2.93484 0.00143 0.00119 0.01107 0.01218 2.94702 R11 2.06156 0.00116 -0.00070 -0.00118 -0.00188 2.05968 R12 2.94393 -0.00060 0.00030 0.00022 0.00083 2.94476 R13 2.06499 0.00097 -0.00067 -0.00151 -0.00219 2.06280 R14 2.07048 0.00075 -0.00084 -0.00250 -0.00334 2.06715 R15 2.06499 0.00097 -0.00067 -0.00151 -0.00219 2.06280 R16 2.07048 0.00075 -0.00084 -0.00250 -0.00334 2.06715 R17 2.91947 -0.00142 0.00035 -0.00498 -0.00474 2.91473 R18 2.87817 -0.00056 -0.00051 -0.00302 -0.00350 2.87467 R19 2.06986 0.00065 -0.00102 -0.00351 -0.00452 2.06534 R20 2.87817 -0.00056 -0.00051 -0.00302 -0.00350 2.87467 R21 2.06986 0.00065 -0.00102 -0.00351 -0.00452 2.06534 R22 2.62347 0.00110 0.00318 0.01655 0.01962 2.64308 R23 2.26300 -0.00010 -0.00075 -0.00419 -0.00494 2.25806 R24 2.62347 0.00110 0.00318 0.01655 0.01962 2.64308 R25 2.26300 -0.00010 -0.00075 -0.00419 -0.00494 2.25806 A1 1.88631 -0.00005 0.00070 0.00370 0.00440 1.89071 A2 1.88556 0.00004 0.00061 0.00429 0.00501 1.89056 A3 1.96397 0.00004 0.00104 0.00436 0.00532 1.96929 A4 1.85851 0.00017 -0.00116 -0.00372 -0.00515 1.85336 A5 1.94648 -0.00009 -0.00004 -0.00149 -0.00144 1.94503 A6 1.91894 -0.00010 -0.00120 -0.00725 -0.00841 1.91052 A7 1.99914 0.00000 0.00011 -0.00058 -0.00041 1.99873 A8 2.11893 -0.00009 -0.00086 -0.00351 -0.00440 2.11453 A9 2.16511 0.00009 0.00075 0.00408 0.00481 2.16992 A10 1.99914 0.00000 0.00011 -0.00058 -0.00041 1.99873 A11 2.16511 0.00009 0.00075 0.00408 0.00481 2.16992 A12 2.11893 -0.00009 -0.00086 -0.00351 -0.00440 2.11453 A13 1.88631 -0.00005 0.00070 0.00370 0.00440 1.89071 A14 1.88556 0.00004 0.00061 0.00429 0.00501 1.89056 A15 1.96397 0.00004 0.00104 0.00436 0.00532 1.96929 A16 1.85851 0.00017 -0.00116 -0.00372 -0.00515 1.85336 A17 1.94648 -0.00009 -0.00004 -0.00149 -0.00144 1.94503 A18 1.91894 -0.00010 -0.00120 -0.00725 -0.00841 1.91052 A19 1.91198 -0.00006 -0.00014 -0.00196 -0.00213 1.90985 A20 1.90241 0.00014 -0.00008 0.00070 0.00063 1.90304 A21 1.91219 -0.00010 -0.00074 -0.00386 -0.00459 1.90760 A22 1.93561 -0.00010 -0.00015 -0.00120 -0.00136 1.93424 A23 1.93578 0.00004 -0.00007 0.00033 0.00028 1.93606 A24 1.86510 0.00008 0.00118 0.00611 0.00729 1.87239 A25 1.91198 -0.00006 -0.00014 -0.00196 -0.00213 1.90985 A26 1.90241 0.00014 -0.00008 0.00070 0.00063 1.90304 A27 1.91219 -0.00010 -0.00074 -0.00386 -0.00459 1.90760 A28 1.93561 -0.00010 -0.00015 -0.00120 -0.00136 1.93424 A29 1.93578 0.00004 -0.00007 0.00033 0.00028 1.93606 A30 1.86510 0.00008 0.00118 0.00611 0.00729 1.87239 A31 1.91691 -0.00008 -0.00020 -0.00186 -0.00198 1.91493 A32 1.97354 -0.00023 -0.00155 -0.00851 -0.00937 1.96417 A33 1.91674 -0.00013 -0.00118 -0.00910 -0.01048 1.90626 A34 1.81975 0.00031 0.00131 0.00741 0.00771 1.82745 A35 1.95965 0.00018 0.00115 0.01042 0.01176 1.97141 A36 1.87611 -0.00002 0.00064 0.00271 0.00338 1.87949 A37 1.91691 -0.00008 -0.00020 -0.00186 -0.00198 1.91493 A38 1.97354 -0.00023 -0.00155 -0.00851 -0.00937 1.96417 A39 1.91674 -0.00013 -0.00118 -0.00910 -0.01048 1.90626 A40 1.81975 0.00031 0.00131 0.00741 0.00771 1.82745 A41 1.95965 0.00018 0.00115 0.01042 0.01176 1.97141 A42 1.87611 -0.00002 0.00064 0.00271 0.00338 1.87949 A43 1.91368 0.00043 -0.00127 0.00214 -0.00342 1.91026 A44 2.24722 -0.00036 0.00134 0.00566 0.00638 2.25360 A45 2.12184 -0.00003 -0.00013 -0.00449 -0.00522 2.11662 A46 1.94651 -0.00123 0.00147 0.00510 0.00270 1.94920 A47 1.91368 0.00043 -0.00127 0.00214 -0.00342 1.91026 A48 2.24722 -0.00036 0.00134 0.00566 0.00638 2.25360 A49 2.12184 -0.00003 -0.00013 -0.00449 -0.00522 2.11662 D1 1.00513 0.00012 -0.00042 0.00016 -0.00027 1.00486 D2 -2.13407 0.00013 -0.00016 0.00222 0.00197 -2.13210 D3 -0.99932 -0.00007 0.00027 0.00044 0.00093 -0.99839 D4 2.14466 -0.00007 0.00054 0.00249 0.00316 2.14783 D5 -3.12102 0.00000 0.00071 0.00382 0.00465 -3.11637 D6 0.02296 0.00001 0.00097 0.00588 0.00689 0.02985 D7 -0.95261 -0.00008 0.00051 0.00047 0.00103 -0.95158 D8 1.16816 -0.00014 0.00020 -0.00178 -0.00157 1.16659 D9 -3.07979 -0.00002 0.00116 0.00378 0.00495 -3.07484 D10 1.06958 0.00003 0.00098 0.00536 0.00636 1.07593 D11 -3.09284 -0.00004 0.00066 0.00311 0.00375 -3.08908 D12 -1.05760 0.00009 0.00162 0.00867 0.01028 -1.04732 D13 -3.12019 -0.00003 -0.00125 -0.00663 -0.00783 -3.12801 D14 -0.99941 -0.00010 -0.00157 -0.00889 -0.01043 -1.00984 D15 1.03582 0.00002 -0.00061 -0.00332 -0.00391 1.03192 D16 0.94989 0.00003 -0.00042 -0.00096 -0.00157 0.94832 D17 -1.07466 -0.00016 -0.00097 -0.00381 -0.00419 -1.07885 D18 3.11313 0.00011 0.00010 0.00476 0.00483 3.11795 D19 -1.07281 -0.00002 -0.00094 -0.00545 -0.00649 -1.07930 D20 -3.09736 -0.00021 -0.00150 -0.00830 -0.00911 -3.10647 D21 1.09043 0.00006 -0.00043 0.00027 -0.00009 1.09034 D22 3.09921 0.00003 0.00051 0.00265 0.00294 3.10215 D23 1.07467 -0.00015 -0.00005 -0.00019 0.00031 1.07498 D24 -1.02073 0.00012 0.00102 0.00837 0.00933 -1.01140 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.13913 0.00001 0.00027 0.00213 0.00233 -3.13680 D27 3.13913 -0.00001 -0.00027 -0.00213 -0.00233 3.13680 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -1.00513 -0.00012 0.00042 -0.00016 0.00027 -1.00486 D30 0.99932 0.00007 -0.00027 -0.00044 -0.00093 0.99839 D31 3.12102 0.00000 -0.00071 -0.00382 -0.00465 3.11637 D32 2.13407 -0.00013 0.00016 -0.00222 -0.00197 2.13210 D33 -2.14466 0.00007 -0.00054 -0.00249 -0.00316 -2.14783 D34 -0.02296 -0.00001 -0.00097 -0.00588 -0.00689 -0.02985 D35 0.95261 0.00008 -0.00051 -0.00047 -0.00103 0.95158 D36 -1.16816 0.00014 -0.00020 0.00178 0.00157 -1.16659 D37 3.07979 0.00002 -0.00116 -0.00378 -0.00495 3.07484 D38 -1.06958 -0.00003 -0.00098 -0.00536 -0.00636 -1.07593 D39 3.09284 0.00004 -0.00066 -0.00311 -0.00375 3.08908 D40 1.05760 -0.00009 -0.00162 -0.00867 -0.01028 1.04732 D41 3.12019 0.00003 0.00125 0.00663 0.00783 3.12801 D42 0.99941 0.00010 0.00157 0.00889 0.01043 1.00984 D43 -1.03582 -0.00002 0.00061 0.00332 0.00391 -1.03192 D44 -0.94989 -0.00003 0.00042 0.00096 0.00157 -0.94832 D45 1.07466 0.00016 0.00097 0.00381 0.00419 1.07885 D46 -3.11313 -0.00011 -0.00010 -0.00476 -0.00483 -3.11795 D47 1.07281 0.00002 0.00094 0.00545 0.00649 1.07930 D48 3.09736 0.00021 0.00150 0.00830 0.00911 3.10647 D49 -1.09043 -0.00006 0.00043 -0.00027 0.00009 -1.09034 D50 -3.09921 -0.00003 -0.00051 -0.00265 -0.00294 -3.10215 D51 -1.07467 0.00015 0.00005 0.00019 -0.00031 -1.07498 D52 1.02073 -0.00012 -0.00102 -0.00837 -0.00933 1.01140 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10066 -0.00007 0.00028 0.00116 0.00146 -2.09920 D55 2.11297 -0.00014 -0.00106 -0.00590 -0.00695 2.10602 D56 2.10066 0.00007 -0.00028 -0.00116 -0.00146 2.09920 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.06955 -0.00007 -0.00134 -0.00707 -0.00841 -2.07796 D59 -2.11297 0.00014 0.00106 0.00590 0.00695 -2.10602 D60 2.06955 0.00007 0.00134 0.00707 0.00841 2.07796 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.11951 -0.00014 -0.00118 -0.00674 -0.00766 2.11184 D64 -2.13802 0.00010 0.00087 0.00581 0.00677 -2.13125 D65 -2.11951 0.00014 0.00118 0.00674 0.00766 -2.11184 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.02566 0.00024 0.00204 0.01255 0.01444 2.04010 D68 2.13802 -0.00010 -0.00087 -0.00581 -0.00677 2.13125 D69 -2.02566 -0.00024 -0.00204 -0.01255 -0.01444 -2.04010 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -2.16526 0.00085 0.00508 0.09055 0.09589 -2.06938 D72 1.00858 -0.00063 0.01226 -0.02831 -0.01595 0.99263 D73 -0.08377 0.00082 0.00485 0.08847 0.09335 0.00958 D74 3.09007 -0.00065 0.01203 -0.03039 -0.01849 3.07158 D75 1.99944 0.00117 0.00710 0.10546 0.11250 2.11194 D76 -1.10991 -0.00030 0.01428 -0.01340 0.00067 -1.10924 D77 2.16526 -0.00085 -0.00508 -0.09055 -0.09589 2.06938 D78 -1.00858 0.00063 -0.01226 0.02831 0.01595 -0.99263 D79 0.08377 -0.00082 -0.00485 -0.08847 -0.09335 -0.00958 D80 -3.09007 0.00065 -0.01203 0.03039 0.01849 -3.07158 D81 -1.99944 -0.00117 -0.00710 -0.10546 -0.11250 -2.11194 D82 1.10991 0.00030 -0.01428 0.01340 -0.00067 1.10924 D83 -0.14464 0.00156 0.00828 0.15320 0.16114 0.01650 D84 3.02647 0.00022 0.01487 0.04420 0.05939 3.08586 D85 0.14464 -0.00156 -0.00828 -0.15320 -0.16114 -0.01650 D86 -3.02647 -0.00022 -0.01487 -0.04420 -0.05939 -3.08586 Item Value Threshold Converged? Maximum Force 0.001563 0.000450 NO RMS Force 0.000473 0.000300 NO Maximum Displacement 0.161518 0.001800 NO RMS Displacement 0.017763 0.001200 NO Predicted change in Energy=-7.169474D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008912 -0.010683 0.025236 2 6 0 -0.012051 -0.003719 1.538489 3 6 0 1.204794 -0.003719 2.096573 4 6 0 2.349571 -0.010683 1.106912 5 6 0 2.198956 -1.263007 0.192267 6 6 0 0.782521 -1.263007 -0.457355 7 1 0 0.228893 -2.162306 -0.181088 8 1 0 0.853251 -1.247448 -1.548842 9 1 0 2.350785 -2.162306 0.792079 10 1 0 2.979997 -1.247448 -0.573449 11 6 0 2.198605 1.229827 0.173971 12 6 0 0.796615 1.229827 -0.469026 13 6 0 0.170272 2.544636 -0.029653 14 8 0 1.070620 3.240649 0.783480 15 6 0 2.274265 2.544636 0.935305 16 8 0 3.144569 2.957413 1.642419 17 8 0 -0.933424 2.957413 -0.227879 18 1 0 0.828731 1.226022 -1.561478 19 1 0 3.005571 1.226022 -0.563110 20 1 0 3.326325 0.014815 1.589884 21 1 0 1.387329 -0.003482 3.165630 22 1 0 -0.941331 -0.003482 2.097633 23 1 0 -1.012192 0.014815 -0.399899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513272 0.000000 3 C 2.400743 1.338720 0.000000 4 C 2.594698 2.400743 1.513272 0.000000 5 C 2.543795 2.878658 2.490089 1.558068 0.000000 6 C 1.558068 2.490089 2.878658 2.543795 1.558300 7 H 2.174535 2.770288 3.286278 3.284158 2.197562 8 H 2.179595 3.439073 3.867751 3.289618 2.200596 9 H 3.284158 3.286278 2.770288 2.174535 1.091589 10 H 3.289618 3.867751 3.439073 2.179595 1.093887 11 C 2.536556 2.875855 2.491122 1.559497 2.492901 12 C 1.559497 2.491122 2.875855 2.536556 2.935658 13 C 2.562181 2.997736 3.476375 3.545529 4.320063 14 O 3.508772 3.502590 3.502590 3.508772 4.680341 15 C 3.545529 3.476375 2.997736 2.562181 3.880195 16 O 4.622695 4.329359 3.568933 3.119035 4.561695 17 O 3.119035 3.568933 4.329359 4.622695 5.272596 18 H 2.179162 3.439328 3.877503 3.310996 3.338922 19 H 3.310996 3.877503 3.439328 2.179162 2.723323 20 H 3.684098 3.338824 2.181278 1.089937 2.203889 21 H 3.436803 2.146125 1.084529 2.272506 3.329569 22 H 2.272506 1.084529 2.146125 3.436803 3.883068 23 H 1.089937 2.181278 3.338824 3.684098 3.506417 6 7 8 9 10 6 C 0.000000 7 H 1.091589 0.000000 8 H 1.093887 1.759983 0.000000 9 H 2.197562 2.334411 2.925659 0.000000 10 H 2.200596 2.925659 2.339752 1.759983 0.000000 11 C 2.935658 3.938577 3.303778 3.451345 2.702980 12 C 2.492901 3.451345 2.702980 3.938577 3.303778 13 C 3.880195 4.709742 4.141774 5.252159 4.750807 14 O 4.680341 5.552551 5.062607 5.552551 5.062607 15 C 4.320063 5.252159 4.750807 4.709742 4.141774 16 O 5.272596 6.167484 5.754575 5.250208 4.755839 17 O 4.561695 5.250208 4.755839 6.167484 5.754575 18 H 2.723323 3.707566 2.473624 4.397345 3.423770 19 H 3.338922 4.397345 3.423770 3.707566 2.473624 20 H 3.506417 4.179747 4.190585 2.515557 2.528490 21 H 3.883068 4.147652 4.904991 3.350002 4.250265 22 H 3.329569 3.350002 4.250265 4.147652 4.904991 23 H 2.203889 2.515557 2.528490 4.179747 4.190585 11 12 13 14 15 11 C 0.000000 12 C 1.542408 0.000000 13 C 2.425762 1.521209 0.000000 14 O 2.384797 2.384797 1.398659 0.000000 15 C 1.521209 2.425762 2.314721 1.398659 0.000000 16 O 2.456774 3.599395 3.436954 2.262579 1.194916 17 O 3.599395 2.456774 1.194916 2.262579 3.436954 18 H 2.210962 1.092931 2.125747 3.100978 3.172103 19 H 1.092931 2.210962 3.172103 3.100978 2.125747 20 H 2.180095 3.480632 4.357013 4.018022 2.816965 21 H 3.336052 3.883390 4.264266 4.037243 3.500558 22 H 3.883390 3.336052 3.500558 4.037243 4.264266 23 H 3.480632 2.180095 2.816965 4.018022 4.357013 16 17 18 19 20 16 O 0.000000 17 O 4.486429 0.000000 18 H 4.315759 2.807382 0.000000 19 H 2.807382 4.315759 2.394864 0.000000 20 H 2.948673 5.487131 4.199534 2.491042 0.000000 21 H 3.764965 5.066428 4.916225 4.246633 2.498603 22 H 5.066428 3.764965 4.246633 4.916225 4.297794 23 H 5.487131 2.948673 2.491042 4.199534 4.773046 21 22 23 21 H 0.000000 22 H 2.561889 0.000000 23 H 4.297794 2.498603 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100331 1.057970 1.297349 2 6 0 -1.473160 0.953276 0.669360 3 6 0 -1.473160 0.953276 -0.669360 4 6 0 -0.100331 1.057970 -1.297349 5 6 0 0.577409 2.361701 -0.779150 6 6 0 0.577409 2.361701 0.779150 7 1 0 0.032866 3.224517 1.167206 8 1 0 1.597541 2.418712 1.169876 9 1 0 0.032866 3.224517 -1.167206 10 1 0 1.597541 2.418712 -1.169876 11 6 0 0.770832 -0.123672 -0.771204 12 6 0 0.770832 -0.123672 0.771204 13 6 0 0.205363 -1.482054 1.157361 14 8 0 -0.108076 -2.202138 0.000000 15 6 0 0.205363 -1.482054 -1.157361 16 8 0 -0.044553 -1.913664 -2.243214 17 8 0 -0.044553 -1.913664 2.243214 18 1 0 1.774409 -0.048427 1.197432 19 1 0 1.774409 -0.048427 -1.197432 20 1 0 -0.130255 1.030278 -2.386523 21 1 0 -2.366521 0.889453 -1.280944 22 1 0 -2.366521 0.889453 1.280944 23 1 0 -0.130255 1.030278 2.386523 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2797288 0.8957000 0.6633085 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 829.9948276614 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+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= 215 RedAO= T EigKep= 6.07D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 Initial guess from the checkpoint file: "/scratch/webmo-13362/264458/Gau-15693.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.002207 Ang= -0.25 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -612.757608721 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0091 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002085427 0.000004665 0.000232485 2 6 0.000296166 -0.000504144 -0.001437852 3 6 0.000896456 -0.000504144 -0.001162539 4 6 -0.001536772 0.000004665 -0.001428771 5 6 -0.002424402 0.002582443 0.000791479 6 6 0.000981912 0.002582443 0.002353723 7 1 -0.000887884 -0.001344856 0.000178615 8 1 0.000006224 -0.000417305 -0.001732817 9 1 0.000443912 -0.001344856 0.000789420 10 1 0.001309162 -0.000417305 -0.001135248 11 6 -0.000494535 0.001830409 -0.001667890 12 6 0.001586664 0.001830409 -0.000713386 13 6 0.005424080 -0.003136200 0.012184267 14 8 0.002478115 -0.000606745 -0.005403277 15 6 -0.012772698 -0.003136200 0.003838644 16 8 0.004567983 0.002141253 -0.000770667 17 8 -0.002396208 0.002141253 -0.003964667 18 1 0.000592365 -0.000769441 -0.002107444 19 1 0.001210663 -0.000769441 -0.001823874 20 1 0.001417291 -0.000192276 0.001162877 21 1 -0.000231637 0.000108827 0.001184192 22 1 -0.000746319 0.000108827 0.000948142 23 1 -0.001805965 -0.000192276 -0.000315412 ------------------------------------------------------------------- Cartesian Forces: Max 0.012772698 RMS 0.002818307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004054188 RMS 0.000991752 Search for a local minimum. Step number 4 out of a maximum of 138 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 2 3 4 DE= 2.48D-04 DEPred=-7.17D-04 R=-3.46D-01 Trust test=-3.46D-01 RLast= 3.56D-01 DXMaxT set to 4.15D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00344 0.00528 0.00559 0.00948 0.01225 Eigenvalues --- 0.01670 0.01886 0.01967 0.02780 0.03085 Eigenvalues --- 0.03437 0.03664 0.04187 0.04430 0.04576 Eigenvalues --- 0.04824 0.04922 0.04938 0.05013 0.05468 Eigenvalues --- 0.05696 0.06422 0.07477 0.07734 0.07747 Eigenvalues --- 0.08111 0.08158 0.08852 0.09387 0.10506 Eigenvalues --- 0.12169 0.15981 0.15999 0.16286 0.18667 Eigenvalues --- 0.21505 0.24488 0.24801 0.24921 0.26239 Eigenvalues --- 0.26308 0.26838 0.27240 0.28384 0.28543 Eigenvalues --- 0.29652 0.30805 0.31052 0.31892 0.31895 Eigenvalues --- 0.31908 0.31924 0.31941 0.31969 0.32011 Eigenvalues --- 0.33150 0.33391 0.37487 0.46001 0.50827 Eigenvalues --- 0.50945 0.99283 0.99406 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.75700136D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.42246 0.57754 Iteration 1 RMS(Cart)= 0.00981424 RMS(Int)= 0.00045205 Iteration 2 RMS(Cart)= 0.00025884 RMS(Int)= 0.00034197 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00034197 ClnCor: largest displacement from symmetrization is 9.78D-09 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85967 -0.00046 0.00313 -0.00454 -0.00140 2.85827 R2 2.94432 -0.00096 -0.00305 0.00055 -0.00257 2.94175 R3 2.94702 0.00000 -0.00703 0.00746 0.00050 2.94752 R4 2.05968 0.00178 0.00109 0.00382 0.00491 2.06459 R5 2.52981 0.00007 0.00047 -0.00004 0.00045 2.53026 R6 2.04946 0.00113 0.00051 0.00260 0.00311 2.05257 R7 2.85967 -0.00046 0.00313 -0.00454 -0.00140 2.85827 R8 2.04946 0.00113 0.00051 0.00260 0.00311 2.05257 R9 2.94432 -0.00096 -0.00305 0.00055 -0.00257 2.94175 R10 2.94702 0.00000 -0.00703 0.00746 0.00050 2.94752 R11 2.05968 0.00178 0.00109 0.00382 0.00491 2.06459 R12 2.94476 -0.00029 -0.00048 -0.00162 -0.00232 2.94244 R13 2.06280 0.00161 0.00126 0.00313 0.00439 2.06720 R14 2.06715 0.00172 0.00193 0.00246 0.00439 2.07153 R15 2.06280 0.00161 0.00126 0.00313 0.00439 2.06720 R16 2.06715 0.00172 0.00193 0.00246 0.00439 2.07153 R17 2.91473 -0.00302 0.00274 -0.00822 -0.00536 2.90936 R18 2.87467 -0.00033 0.00202 -0.00251 -0.00051 2.87416 R19 2.06534 0.00213 0.00261 0.00245 0.00507 2.07041 R20 2.87467 -0.00033 0.00202 -0.00251 -0.00051 2.87416 R21 2.06534 0.00213 0.00261 0.00245 0.00507 2.07041 R22 2.64308 -0.00405 -0.01133 0.00453 -0.00674 2.63635 R23 2.25806 0.00361 0.00285 -0.00027 0.00259 2.26065 R24 2.64308 -0.00405 -0.01133 0.00453 -0.00674 2.63635 R25 2.25806 0.00361 0.00285 -0.00027 0.00259 2.26065 A1 1.89071 -0.00016 -0.00254 -0.00002 -0.00257 1.88815 A2 1.89056 0.00005 -0.00289 0.00273 -0.00021 1.89036 A3 1.96929 -0.00024 -0.00307 0.00099 -0.00204 1.96725 A4 1.85336 -0.00023 0.00297 -0.00060 0.00254 1.85590 A5 1.94503 0.00018 0.00083 -0.00066 0.00010 1.94513 A6 1.91052 0.00039 0.00486 -0.00241 0.00240 1.91292 A7 1.99873 -0.00010 0.00024 -0.00053 -0.00033 1.99840 A8 2.11453 0.00049 0.00254 -0.00053 0.00203 2.11656 A9 2.16992 -0.00039 -0.00278 0.00106 -0.00170 2.16822 A10 1.99873 -0.00010 0.00024 -0.00053 -0.00033 1.99840 A11 2.16992 -0.00039 -0.00278 0.00106 -0.00170 2.16822 A12 2.11453 0.00049 0.00254 -0.00053 0.00203 2.11656 A13 1.89071 -0.00016 -0.00254 -0.00002 -0.00257 1.88815 A14 1.89056 0.00005 -0.00289 0.00273 -0.00021 1.89036 A15 1.96929 -0.00024 -0.00307 0.00099 -0.00204 1.96725 A16 1.85336 -0.00023 0.00297 -0.00060 0.00254 1.85590 A17 1.94503 0.00018 0.00083 -0.00066 0.00010 1.94513 A18 1.91052 0.00039 0.00486 -0.00241 0.00240 1.91292 A19 1.90985 0.00002 0.00123 -0.00096 0.00029 1.91013 A20 1.90304 -0.00009 -0.00036 0.00036 -0.00001 1.90303 A21 1.90760 0.00020 0.00265 -0.00103 0.00163 1.90922 A22 1.93424 0.00018 0.00079 -0.00118 -0.00038 1.93387 A23 1.93606 -0.00013 -0.00016 0.00069 0.00052 1.93657 A24 1.87239 -0.00018 -0.00421 0.00215 -0.00206 1.87034 A25 1.90985 0.00002 0.00123 -0.00096 0.00029 1.91013 A26 1.90304 -0.00009 -0.00036 0.00036 -0.00001 1.90303 A27 1.90760 0.00020 0.00265 -0.00103 0.00163 1.90922 A28 1.93424 0.00018 0.00079 -0.00118 -0.00038 1.93387 A29 1.93606 -0.00013 -0.00016 0.00069 0.00052 1.93657 A30 1.87239 -0.00018 -0.00421 0.00215 -0.00206 1.87034 A31 1.91493 0.00040 0.00114 -0.00061 0.00047 1.91540 A32 1.96417 0.00005 0.00541 -0.00662 -0.00171 1.96247 A33 1.90626 -0.00011 0.00605 -0.00546 0.00070 1.90696 A34 1.82745 -0.00089 -0.00445 0.00117 -0.00258 1.82487 A35 1.97141 -0.00027 -0.00679 0.00543 -0.00146 1.96995 A36 1.87949 0.00080 -0.00195 0.00644 0.00445 1.88394 A37 1.91493 0.00040 0.00114 -0.00061 0.00047 1.91540 A38 1.96417 0.00005 0.00541 -0.00662 -0.00171 1.96247 A39 1.90626 -0.00011 0.00605 -0.00546 0.00070 1.90696 A40 1.82745 -0.00089 -0.00445 0.00117 -0.00258 1.82487 A41 1.97141 -0.00027 -0.00679 0.00543 -0.00146 1.96995 A42 1.87949 0.00080 -0.00195 0.00644 0.00445 1.88394 A43 1.91026 0.00139 0.00197 0.00187 0.00549 1.91575 A44 2.25360 -0.00149 -0.00368 0.00000 -0.00455 2.24905 A45 2.11662 0.00030 0.00302 -0.00040 0.00175 2.11836 A46 1.94920 -0.00097 -0.00156 -0.00705 -0.00596 1.94324 A47 1.91026 0.00139 0.00197 0.00187 0.00549 1.91575 A48 2.25360 -0.00149 -0.00368 0.00000 -0.00455 2.24905 A49 2.11662 0.00030 0.00302 -0.00040 0.00175 2.11836 D1 1.00486 0.00016 0.00015 0.00161 0.00177 1.00664 D2 -2.13210 -0.00008 -0.00114 0.00130 0.00022 -2.13188 D3 -0.99839 0.00049 -0.00054 0.00092 0.00022 -0.99817 D4 2.14783 0.00025 -0.00183 0.00060 -0.00132 2.14650 D5 -3.11637 0.00011 -0.00269 0.00143 -0.00134 -3.11771 D6 0.02985 -0.00012 -0.00398 0.00111 -0.00289 0.02696 D7 -0.95158 -0.00021 -0.00060 -0.00130 -0.00193 -0.95352 D8 1.16659 -0.00004 0.00091 -0.00312 -0.00222 1.16436 D9 -3.07484 -0.00019 -0.00286 -0.00091 -0.00378 -3.07862 D10 1.07593 -0.00035 -0.00367 0.00155 -0.00213 1.07381 D11 -3.08908 -0.00017 -0.00217 -0.00026 -0.00241 -3.09150 D12 -1.04732 -0.00032 -0.00594 0.00195 -0.00397 -1.05129 D13 -3.12801 0.00008 0.00452 -0.00209 0.00239 -3.12562 D14 -1.00984 0.00026 0.00602 -0.00391 0.00210 -1.00774 D15 1.03192 0.00011 0.00226 -0.00170 0.00054 1.03246 D16 0.94832 -0.00018 0.00090 -0.00079 0.00024 0.94856 D17 -1.07885 0.00064 0.00242 0.00213 0.00417 -1.07468 D18 3.11795 -0.00032 -0.00279 0.00194 -0.00081 3.11714 D19 -1.07930 0.00010 0.00375 -0.00179 0.00202 -1.07728 D20 -3.10647 0.00092 0.00526 0.00114 0.00595 -3.10052 D21 1.09034 -0.00004 0.00005 0.00094 0.00097 1.09130 D22 3.10215 -0.00019 -0.00170 0.00066 -0.00090 3.10126 D23 1.07498 0.00063 -0.00018 0.00359 0.00303 1.07801 D24 -1.01140 -0.00034 -0.00539 0.00339 -0.00195 -1.01335 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.13680 -0.00025 -0.00135 -0.00032 -0.00161 -3.13841 D27 3.13680 0.00025 0.00135 0.00032 0.00161 3.13841 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -1.00486 -0.00016 -0.00015 -0.00161 -0.00177 -1.00664 D30 0.99839 -0.00049 0.00054 -0.00092 -0.00022 0.99817 D31 3.11637 -0.00011 0.00269 -0.00143 0.00134 3.11771 D32 2.13210 0.00008 0.00114 -0.00130 -0.00022 2.13188 D33 -2.14783 -0.00025 0.00183 -0.00060 0.00132 -2.14650 D34 -0.02985 0.00012 0.00398 -0.00111 0.00289 -0.02696 D35 0.95158 0.00021 0.00060 0.00130 0.00193 0.95352 D36 -1.16659 0.00004 -0.00091 0.00312 0.00222 -1.16436 D37 3.07484 0.00019 0.00286 0.00091 0.00378 3.07862 D38 -1.07593 0.00035 0.00367 -0.00155 0.00213 -1.07381 D39 3.08908 0.00017 0.00217 0.00026 0.00241 3.09150 D40 1.04732 0.00032 0.00594 -0.00195 0.00397 1.05129 D41 3.12801 -0.00008 -0.00452 0.00209 -0.00239 3.12562 D42 1.00984 -0.00026 -0.00602 0.00391 -0.00210 1.00774 D43 -1.03192 -0.00011 -0.00226 0.00170 -0.00054 -1.03246 D44 -0.94832 0.00018 -0.00090 0.00079 -0.00024 -0.94856 D45 1.07885 -0.00064 -0.00242 -0.00213 -0.00417 1.07468 D46 -3.11795 0.00032 0.00279 -0.00194 0.00081 -3.11714 D47 1.07930 -0.00010 -0.00375 0.00179 -0.00202 1.07728 D48 3.10647 -0.00092 -0.00526 -0.00114 -0.00595 3.10052 D49 -1.09034 0.00004 -0.00005 -0.00094 -0.00097 -1.09130 D50 -3.10215 0.00019 0.00170 -0.00066 0.00090 -3.10126 D51 -1.07498 -0.00063 0.00018 -0.00359 -0.00303 -1.07801 D52 1.01140 0.00034 0.00539 -0.00339 0.00195 1.01335 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.09920 -0.00002 -0.00084 0.00091 0.00006 -2.09914 D55 2.10602 0.00017 0.00401 -0.00146 0.00255 2.10857 D56 2.09920 0.00002 0.00084 -0.00091 -0.00006 2.09914 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.07796 0.00019 0.00486 -0.00238 0.00248 -2.07548 D59 -2.10602 -0.00017 -0.00401 0.00146 -0.00255 -2.10857 D60 2.07796 -0.00019 -0.00486 0.00238 -0.00248 2.07548 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.11184 -0.00024 0.00443 -0.00747 -0.00326 2.10858 D64 -2.13125 0.00004 -0.00391 0.00373 -0.00023 -2.13148 D65 -2.11184 0.00024 -0.00443 0.00747 0.00326 -2.10858 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.04010 0.00028 -0.00834 0.01120 0.00303 2.04312 D68 2.13125 -0.00004 0.00391 -0.00373 0.00023 2.13148 D69 -2.04010 -0.00028 0.00834 -0.01120 -0.00303 -2.04312 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -2.06938 -0.00104 -0.05538 0.03436 -0.02126 -2.09064 D72 0.99263 0.00199 0.00921 0.05594 0.06500 1.05763 D73 0.00958 -0.00108 -0.05391 0.03084 -0.02320 -0.01362 D74 3.07158 0.00194 0.01068 0.05242 0.06307 3.13465 D75 2.11194 -0.00147 -0.06498 0.04091 -0.02406 2.08788 D76 -1.10924 0.00155 -0.00039 0.06249 0.06220 -1.04704 D77 2.06938 0.00104 0.05538 -0.03436 0.02126 2.09064 D78 -0.99263 -0.00199 -0.00921 -0.05594 -0.06500 -1.05763 D79 -0.00958 0.00108 0.05391 -0.03084 0.02320 0.01362 D80 -3.07158 -0.00194 -0.01068 -0.05242 -0.06307 -3.13465 D81 -2.11194 0.00147 0.06498 -0.04091 0.02406 -2.08788 D82 1.10924 -0.00155 0.00039 -0.06249 -0.06220 1.04704 D83 0.01650 -0.00187 -0.09306 0.05304 -0.03988 -0.02338 D84 3.08586 0.00077 -0.03430 0.07264 0.03844 3.12430 D85 -0.01650 0.00187 0.09306 -0.05304 0.03988 0.02338 D86 -3.08586 -0.00077 0.03430 -0.07264 -0.03844 -3.12430 Item Value Threshold Converged? Maximum Force 0.004054 0.000450 NO RMS Force 0.000992 0.000300 NO Maximum Displacement 0.055920 0.001800 NO RMS Displacement 0.009807 0.001200 NO Predicted change in Energy=-6.673475D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008716 -0.012800 0.026352 2 6 0 -0.012360 -0.012091 1.538880 3 6 0 1.204699 -0.012091 2.097062 4 6 0 2.348598 -0.012800 1.107491 5 6 0 2.198319 -1.262988 0.192182 6 6 0 0.783001 -1.262988 -0.456928 7 1 0 0.228940 -2.164875 -0.180776 8 1 0 0.853325 -1.248783 -1.550786 9 1 0 2.350518 -2.164875 0.792247 10 1 0 2.981422 -1.248783 -0.574773 11 6 0 2.194497 1.231378 0.179523 12 6 0 0.795087 1.231378 -0.462291 13 6 0 0.167777 2.541550 -0.011522 14 8 0 1.072082 3.249754 0.780292 15 6 0 2.262152 2.541550 0.949025 16 8 0 3.157148 2.976802 1.612827 17 8 0 -0.919205 2.976802 -0.256719 18 1 0 0.828886 1.232527 -1.557382 19 1 0 3.002365 1.232527 -0.560555 20 1 0 3.326823 0.011283 1.593421 21 1 0 1.385695 -0.014487 3.168046 22 1 0 -0.942096 -0.014487 2.100447 23 1 0 -1.015198 0.011283 -0.397968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512533 0.000000 3 C 2.400046 1.338955 0.000000 4 C 2.593413 2.400046 1.512533 0.000000 5 C 2.541943 2.874968 2.486079 1.556710 0.000000 6 C 1.556710 2.486079 2.874968 2.541943 1.557071 7 H 2.175043 2.765849 3.282550 3.283902 2.197942 8 H 2.181314 3.438728 3.867773 3.290886 2.201624 9 H 3.283902 3.282550 2.765849 2.175043 1.093913 10 H 3.290886 3.867773 3.438728 2.181314 1.096208 11 C 2.534875 2.874767 2.490556 1.559760 2.494401 12 C 1.559760 2.490556 2.874767 2.534875 2.935856 13 C 2.560720 2.992871 3.470219 3.540180 4.317303 14 O 3.518638 3.520100 3.520100 3.518638 4.688190 15 C 3.540180 3.470219 2.992871 2.560720 3.879613 16 O 4.634363 4.357147 3.602780 3.137967 4.573117 17 O 3.137967 3.602780 4.357147 4.634363 5.281693 18 H 2.181887 3.441454 3.878823 3.310878 3.341244 19 H 3.310878 3.878823 3.441454 2.181887 2.727764 20 H 3.685391 3.339711 2.181195 1.092535 2.204713 21 H 3.437241 2.146799 1.086173 2.274438 3.327894 22 H 2.274438 1.086173 2.146799 3.437241 3.881035 23 H 1.092535 2.181195 3.339711 3.685391 3.506954 6 7 8 9 10 6 C 0.000000 7 H 1.093913 0.000000 8 H 1.096208 1.762388 0.000000 9 H 2.197942 2.334066 2.927561 0.000000 10 H 2.201624 2.927561 2.341239 1.762388 0.000000 11 C 2.935856 3.940529 3.308158 3.454607 2.709134 12 C 2.494401 3.454607 2.709134 3.940529 3.308158 13 C 3.879613 4.709865 4.148003 5.249842 4.753995 14 O 4.688190 5.563520 5.071352 5.563520 5.071352 15 C 4.317303 5.249842 4.753995 4.709865 4.148003 16 O 5.281693 6.182900 5.759480 5.268856 4.761516 17 O 4.573117 5.268856 4.761516 6.182900 5.759480 18 H 2.727764 3.714475 2.481439 4.402098 3.428678 19 H 3.341244 4.402098 3.428678 3.714475 2.481439 20 H 3.506954 4.180947 4.194281 2.516092 2.531429 21 H 3.881035 4.144497 4.906555 3.346561 4.251885 22 H 3.327894 3.346561 4.251885 4.144497 4.906555 23 H 2.204713 2.516092 2.531429 4.180947 4.194281 11 12 13 14 15 11 C 0.000000 12 C 1.539569 0.000000 13 C 2.420877 1.520941 0.000000 14 O 2.386332 2.386332 1.395095 0.000000 15 C 1.520941 2.420877 2.304140 1.395095 0.000000 16 O 2.455109 3.596102 3.429912 2.261663 1.196284 17 O 3.596102 2.455109 1.196284 2.261663 3.429912 18 H 2.209465 1.095613 2.130795 3.097268 3.170153 19 H 1.095613 2.209465 3.170153 3.097268 2.130795 20 H 2.184010 3.481992 4.354040 4.028986 2.819755 21 H 3.337306 3.883342 4.257499 4.056475 3.496506 22 H 3.883342 3.337306 3.496506 4.056475 4.257499 23 H 3.481992 2.184010 2.819755 4.028986 4.354040 16 17 18 19 20 16 O 0.000000 17 O 4.484624 0.000000 18 H 4.302734 2.791064 0.000000 19 H 2.791064 4.302734 2.391166 0.000000 20 H 2.970432 5.499643 4.202223 2.497263 0.000000 21 H 3.808485 5.097978 4.918816 4.251015 2.499617 22 H 5.097978 3.808485 4.251015 4.918816 4.299001 23 H 5.499643 2.970432 2.497263 4.202223 4.776900 21 22 23 21 H 0.000000 22 H 2.560933 0.000000 23 H 4.299001 2.499617 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098152 1.062679 1.296707 2 6 0 -1.471487 0.971636 0.669478 3 6 0 -1.471487 0.971636 -0.669478 4 6 0 -0.098152 1.062679 -1.296707 5 6 0 0.587468 2.360665 -0.778535 6 6 0 0.587468 2.360665 0.778535 7 1 0 0.047325 3.228973 1.167033 8 1 0 1.609785 2.413673 1.170619 9 1 0 0.047325 3.228973 -1.167033 10 1 0 1.609785 2.413673 -1.170619 11 6 0 0.761074 -0.127671 -0.769785 12 6 0 0.761074 -0.127671 0.769785 13 6 0 0.177269 -1.479075 1.152070 14 8 0 -0.118253 -2.208247 0.000000 15 6 0 0.177269 -1.479075 -1.152070 16 8 0 -0.023933 -1.928501 -2.242312 17 8 0 -0.023933 -1.928501 2.242312 18 1 0 1.768459 -0.062562 1.195583 19 1 0 1.768459 -0.062562 -1.195583 20 1 0 -0.130388 1.036423 -2.388450 21 1 0 -2.367738 0.915086 -1.280467 22 1 0 -2.367738 0.915086 1.280467 23 1 0 -0.130388 1.036423 2.388450 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2828022 0.8913710 0.6610204 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 829.6930185622 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+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= 215 RedAO= T EigKep= 5.96D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 Initial guess from the checkpoint file: "/scratch/webmo-13362/264458/Gau-15693.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.001734 Ang= 0.20 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -612.758238739 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000344740 -0.000300497 -0.000563899 2 6 -0.000427327 -0.000057747 -0.000233313 3 6 0.000455615 -0.000057747 0.000171633 4 6 0.000202437 -0.000300497 -0.000629164 5 6 -0.000590328 0.000802076 0.000386089 6 6 0.000092545 0.000802076 0.000699277 7 1 -0.000152112 -0.000110852 -0.000203079 8 1 -0.000062016 -0.000275821 -0.000296768 9 1 0.000253146 -0.000110852 -0.000017215 10 1 0.000265368 -0.000275821 -0.000146619 11 6 -0.000332544 -0.000199640 0.000526287 12 6 -0.000181889 -0.000199640 0.000595382 13 6 0.004102273 0.001827196 0.001318921 14 8 0.000397018 -0.003256693 -0.000865657 15 6 -0.003675970 0.001827196 -0.002248429 16 8 0.001319118 -0.000102682 0.001262825 17 8 -0.001817661 -0.000102682 -0.000175803 18 1 -0.000121497 0.000104800 -0.000153431 19 1 0.000195546 0.000104800 -0.000008025 20 1 0.000042605 -0.000066497 0.000174512 21 1 -0.000250016 0.000008010 0.000081961 22 1 0.000101002 0.000008010 0.000242948 23 1 -0.000160051 -0.000066497 0.000081567 ------------------------------------------------------------------- Cartesian Forces: Max 0.004102273 RMS 0.000988989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002398774 RMS 0.000376418 Search for a local minimum. Step number 5 out of a maximum of 138 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 2 3 4 5 DE= -6.30D-04 DEPred=-6.67D-04 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 6.9721D-01 5.5655D-01 Trust test= 9.44D-01 RLast= 1.86D-01 DXMaxT set to 5.57D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00344 0.00558 0.00669 0.00939 0.01223 Eigenvalues --- 0.01672 0.01885 0.01963 0.02768 0.03077 Eigenvalues --- 0.03662 0.03839 0.04182 0.04434 0.04670 Eigenvalues --- 0.04826 0.04936 0.05003 0.05037 0.05436 Eigenvalues --- 0.05693 0.06434 0.07473 0.07741 0.07754 Eigenvalues --- 0.08111 0.08146 0.08851 0.09402 0.10502 Eigenvalues --- 0.12198 0.16000 0.16030 0.16279 0.18662 Eigenvalues --- 0.21819 0.24491 0.24960 0.24999 0.26249 Eigenvalues --- 0.26305 0.26982 0.27381 0.28312 0.28540 Eigenvalues --- 0.29638 0.30827 0.31103 0.31892 0.31895 Eigenvalues --- 0.31908 0.31924 0.31955 0.31969 0.32013 Eigenvalues --- 0.33112 0.33391 0.36600 0.47385 0.50901 Eigenvalues --- 0.50914 0.98904 0.99283 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.57901139D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.77707 0.08827 0.13466 Iteration 1 RMS(Cart)= 0.00271227 RMS(Int)= 0.00004962 Iteration 2 RMS(Cart)= 0.00001449 RMS(Int)= 0.00004754 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004754 ClnCor: largest displacement from symmetrization is 7.39D-09 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85827 0.00005 0.00104 -0.00011 0.00093 2.85921 R2 2.94175 -0.00042 -0.00014 -0.00159 -0.00174 2.94001 R3 2.94752 -0.00001 -0.00175 0.00032 -0.00142 2.94610 R4 2.06459 0.00011 -0.00084 0.00107 0.00023 2.06482 R5 2.53026 0.00008 0.00001 0.00042 0.00043 2.53069 R6 2.05257 0.00004 -0.00057 0.00061 0.00004 2.05261 R7 2.85827 0.00005 0.00104 -0.00011 0.00093 2.85921 R8 2.05257 0.00004 -0.00057 0.00061 0.00004 2.05261 R9 2.94175 -0.00042 -0.00014 -0.00159 -0.00174 2.94001 R10 2.94752 -0.00001 -0.00175 0.00032 -0.00142 2.94610 R11 2.06459 0.00011 -0.00084 0.00107 0.00023 2.06482 R12 2.94244 0.00013 0.00041 -0.00052 -0.00014 2.94229 R13 2.06720 0.00012 -0.00068 0.00099 0.00031 2.06750 R14 2.07153 0.00028 -0.00053 0.00132 0.00079 2.07232 R15 2.06720 0.00012 -0.00068 0.00099 0.00031 2.06750 R16 2.07153 0.00028 -0.00053 0.00132 0.00079 2.07232 R17 2.90936 -0.00056 0.00183 -0.00156 0.00028 2.90965 R18 2.87416 -0.00030 0.00058 -0.00077 -0.00018 2.87398 R19 2.07041 0.00015 -0.00052 0.00113 0.00061 2.07102 R20 2.87416 -0.00030 0.00058 -0.00077 -0.00018 2.87398 R21 2.07041 0.00015 -0.00052 0.00113 0.00061 2.07102 R22 2.63635 -0.00240 -0.00114 -0.00430 -0.00543 2.63092 R23 2.26065 0.00165 0.00009 0.00159 0.00168 2.26233 R24 2.63635 -0.00240 -0.00114 -0.00430 -0.00543 2.63092 R25 2.26065 0.00165 0.00009 0.00159 0.00168 2.26233 A1 1.88815 -0.00003 -0.00002 -0.00092 -0.00094 1.88720 A2 1.89036 0.00004 -0.00063 -0.00022 -0.00086 1.88950 A3 1.96725 -0.00012 -0.00026 -0.00067 -0.00093 1.96632 A4 1.85590 -0.00010 0.00013 0.00045 0.00059 1.85649 A5 1.94513 0.00010 0.00017 0.00040 0.00056 1.94570 A6 1.91292 0.00010 0.00060 0.00100 0.00159 1.91452 A7 1.99840 -0.00003 0.00013 0.00002 0.00015 1.99854 A8 2.11656 0.00028 0.00014 0.00138 0.00153 2.11809 A9 2.16822 -0.00025 -0.00027 -0.00141 -0.00167 2.16655 A10 1.99840 -0.00003 0.00013 0.00002 0.00015 1.99854 A11 2.16822 -0.00025 -0.00027 -0.00141 -0.00167 2.16655 A12 2.11656 0.00028 0.00014 0.00138 0.00153 2.11809 A13 1.88815 -0.00003 -0.00002 -0.00092 -0.00094 1.88720 A14 1.89036 0.00004 -0.00063 -0.00022 -0.00086 1.88950 A15 1.96725 -0.00012 -0.00026 -0.00067 -0.00093 1.96632 A16 1.85590 -0.00010 0.00013 0.00045 0.00059 1.85649 A17 1.94513 0.00010 0.00017 0.00040 0.00056 1.94570 A18 1.91292 0.00010 0.00060 0.00100 0.00159 1.91452 A19 1.91013 0.00002 0.00022 0.00037 0.00059 1.91073 A20 1.90303 -0.00006 -0.00008 -0.00045 -0.00053 1.90250 A21 1.90922 0.00011 0.00026 0.00122 0.00148 1.91070 A22 1.93387 0.00010 0.00027 0.00053 0.00080 1.93467 A23 1.93657 -0.00003 -0.00015 0.00038 0.00023 1.93680 A24 1.87034 -0.00014 -0.00052 -0.00209 -0.00262 1.86772 A25 1.91013 0.00002 0.00022 0.00037 0.00059 1.91073 A26 1.90303 -0.00006 -0.00008 -0.00045 -0.00053 1.90250 A27 1.90922 0.00011 0.00026 0.00122 0.00148 1.91070 A28 1.93387 0.00010 0.00027 0.00053 0.00080 1.93467 A29 1.93657 -0.00003 -0.00015 0.00038 0.00023 1.93680 A30 1.87034 -0.00014 -0.00052 -0.00209 -0.00262 1.86772 A31 1.91540 0.00009 0.00016 0.00032 0.00048 1.91588 A32 1.96247 0.00028 0.00164 -0.00087 0.00071 1.96317 A33 1.90696 -0.00014 0.00126 -0.00033 0.00094 1.90790 A34 1.82487 -0.00043 -0.00046 -0.00098 -0.00135 1.82352 A35 1.96995 0.00014 -0.00126 0.00125 -0.00002 1.96993 A36 1.88394 0.00005 -0.00145 0.00059 -0.00085 1.88309 A37 1.91540 0.00009 0.00016 0.00032 0.00048 1.91588 A38 1.96247 0.00028 0.00164 -0.00087 0.00071 1.96317 A39 1.90696 -0.00014 0.00126 -0.00033 0.00094 1.90790 A40 1.82487 -0.00043 -0.00046 -0.00098 -0.00135 1.82352 A41 1.96995 0.00014 -0.00126 0.00125 -0.00002 1.96993 A42 1.88394 0.00005 -0.00145 0.00059 -0.00085 1.88309 A43 1.91575 0.00013 -0.00076 0.00117 0.00072 1.91647 A44 2.24905 -0.00069 0.00015 -0.00285 -0.00271 2.24635 A45 2.11836 0.00056 0.00031 0.00170 0.00200 2.12037 A46 1.94324 0.00059 0.00097 -0.00021 0.00109 1.94433 A47 1.91575 0.00013 -0.00076 0.00117 0.00072 1.91647 A48 2.24905 -0.00069 0.00015 -0.00285 -0.00271 2.24635 A49 2.11836 0.00056 0.00031 0.00170 0.00200 2.12037 D1 1.00664 0.00002 -0.00036 0.00020 -0.00016 1.00648 D2 -2.13188 -0.00004 -0.00032 -0.00039 -0.00070 -2.13258 D3 -0.99817 0.00013 -0.00018 0.00027 0.00007 -0.99810 D4 2.14650 0.00007 -0.00013 -0.00033 -0.00047 2.14603 D5 -3.11771 0.00005 -0.00033 -0.00041 -0.00074 -3.11845 D6 0.02696 -0.00001 -0.00028 -0.00100 -0.00128 0.02568 D7 -0.95352 -0.00005 0.00029 -0.00035 -0.00006 -0.95357 D8 1.16436 0.00004 0.00071 0.00025 0.00096 1.16532 D9 -3.07862 -0.00010 0.00018 -0.00183 -0.00165 -3.08027 D10 1.07381 -0.00006 -0.00038 -0.00083 -0.00121 1.07260 D11 -3.09150 0.00003 0.00003 -0.00023 -0.00019 -3.09169 D12 -1.05129 -0.00011 -0.00050 -0.00231 -0.00281 -1.05410 D13 -3.12562 0.00005 0.00052 0.00088 0.00140 -3.12422 D14 -1.00774 0.00014 0.00094 0.00148 0.00241 -1.00533 D15 1.03246 0.00000 0.00040 -0.00060 -0.00020 1.03227 D16 0.94856 -0.00005 0.00016 -0.00009 0.00008 0.94864 D17 -1.07468 0.00025 -0.00037 0.00144 0.00103 -1.07365 D18 3.11714 0.00009 -0.00047 0.00147 0.00101 3.11815 D19 -1.07728 0.00001 0.00042 0.00086 0.00129 -1.07599 D20 -3.10052 0.00031 -0.00010 0.00239 0.00224 -3.09828 D21 1.09130 0.00016 -0.00020 0.00243 0.00222 1.09353 D22 3.10126 -0.00010 -0.00020 -0.00043 -0.00061 3.10064 D23 1.07801 0.00019 -0.00072 0.00110 0.00033 1.07835 D24 -1.01335 0.00004 -0.00082 0.00113 0.00032 -1.01303 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.13841 -0.00006 0.00005 -0.00062 -0.00056 -3.13897 D27 3.13841 0.00006 -0.00005 0.00062 0.00056 3.13897 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -1.00664 -0.00002 0.00036 -0.00020 0.00016 -1.00648 D30 0.99817 -0.00013 0.00018 -0.00027 -0.00007 0.99810 D31 3.11771 -0.00005 0.00033 0.00041 0.00074 3.11845 D32 2.13188 0.00004 0.00032 0.00039 0.00070 2.13258 D33 -2.14650 -0.00007 0.00013 0.00033 0.00047 -2.14603 D34 -0.02696 0.00001 0.00028 0.00100 0.00128 -0.02568 D35 0.95352 0.00005 -0.00029 0.00035 0.00006 0.95357 D36 -1.16436 -0.00004 -0.00071 -0.00025 -0.00096 -1.16532 D37 3.07862 0.00010 -0.00018 0.00183 0.00165 3.08027 D38 -1.07381 0.00006 0.00038 0.00083 0.00121 -1.07260 D39 3.09150 -0.00003 -0.00003 0.00023 0.00019 3.09169 D40 1.05129 0.00011 0.00050 0.00231 0.00281 1.05410 D41 3.12562 -0.00005 -0.00052 -0.00088 -0.00140 3.12422 D42 1.00774 -0.00014 -0.00094 -0.00148 -0.00241 1.00533 D43 -1.03246 0.00000 -0.00040 0.00060 0.00020 -1.03227 D44 -0.94856 0.00005 -0.00016 0.00009 -0.00008 -0.94864 D45 1.07468 -0.00025 0.00037 -0.00144 -0.00103 1.07365 D46 -3.11714 -0.00009 0.00047 -0.00147 -0.00101 -3.11815 D47 1.07728 -0.00001 -0.00042 -0.00086 -0.00129 1.07599 D48 3.10052 -0.00031 0.00010 -0.00239 -0.00224 3.09828 D49 -1.09130 -0.00016 0.00020 -0.00243 -0.00222 -1.09353 D50 -3.10126 0.00010 0.00020 0.00043 0.00061 -3.10064 D51 -1.07801 -0.00019 0.00072 -0.00110 -0.00033 -1.07835 D52 1.01335 -0.00004 0.00082 -0.00113 -0.00032 1.01303 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.09914 0.00000 -0.00021 -0.00001 -0.00022 -2.09937 D55 2.10857 0.00013 0.00037 0.00201 0.00238 2.11095 D56 2.09914 0.00000 0.00021 0.00001 0.00022 2.09937 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.07548 0.00013 0.00058 0.00203 0.00261 -2.07287 D59 -2.10857 -0.00013 -0.00037 -0.00201 -0.00238 -2.11095 D60 2.07548 -0.00013 -0.00058 -0.00203 -0.00261 2.07287 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.10858 0.00014 0.00176 -0.00143 0.00031 2.10889 D64 -2.13148 0.00002 -0.00086 -0.00068 -0.00154 -2.13302 D65 -2.10858 -0.00014 -0.00176 0.00143 -0.00031 -2.10889 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.04312 -0.00012 -0.00262 0.00075 -0.00185 2.04127 D68 2.13148 -0.00002 0.00086 0.00068 0.00154 2.13302 D69 -2.04312 0.00012 0.00262 -0.00075 0.00185 -2.04127 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -2.09064 0.00015 -0.00817 0.00455 -0.00366 -2.09430 D72 1.05763 -0.00027 -0.01234 0.00004 -0.01231 1.04531 D73 -0.01362 0.00014 -0.00740 0.00387 -0.00355 -0.01717 D74 3.13465 -0.00027 -0.01157 -0.00064 -0.01220 3.12244 D75 2.08788 0.00011 -0.00979 0.00510 -0.00470 2.08318 D76 -1.04704 -0.00031 -0.01396 0.00059 -0.01335 -1.06039 D77 2.09064 -0.00015 0.00817 -0.00455 0.00366 2.09430 D78 -1.05763 0.00027 0.01234 -0.00004 0.01231 -1.04531 D79 0.01362 -0.00014 0.00740 -0.00387 0.00355 0.01717 D80 -3.13465 0.00027 0.01157 0.00064 0.01220 -3.12244 D81 -2.08788 -0.00011 0.00979 -0.00510 0.00470 -2.08318 D82 1.04704 0.00031 0.01396 -0.00059 0.01335 1.06039 D83 -0.02338 0.00024 -0.01281 0.00665 -0.00612 -0.02950 D84 3.12430 -0.00014 -0.01657 0.00255 -0.01402 3.11028 D85 0.02338 -0.00024 0.01281 -0.00665 0.00612 0.02950 D86 -3.12430 0.00014 0.01657 -0.00255 0.01402 -3.11028 Item Value Threshold Converged? Maximum Force 0.002399 0.000450 NO RMS Force 0.000376 0.000300 NO Maximum Displacement 0.015336 0.001800 NO RMS Displacement 0.002716 0.001200 NO Predicted change in Energy=-3.655999D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008485 -0.012154 0.024593 2 6 0 -0.011906 -0.010778 1.537615 3 6 0 1.205362 -0.010778 2.095893 4 6 0 2.349780 -0.012154 1.106169 5 6 0 2.198128 -1.262234 0.192506 6 6 0 0.782879 -1.262234 -0.456572 7 1 0 0.227701 -2.163530 -0.180084 8 1 0 0.852998 -1.251654 -1.550903 9 1 0 2.350802 -2.163530 0.793638 10 1 0 2.981724 -1.251654 -0.574602 11 6 0 2.194973 1.231343 0.178666 12 6 0 0.795427 1.231343 -0.463211 13 6 0 0.169945 2.541982 -0.011590 14 8 0 1.074683 3.250226 0.774622 15 6 0 2.260789 2.541982 0.947338 16 8 0 3.152989 2.971107 1.620433 17 8 0 -0.922255 2.971107 -0.248603 18 1 0 0.829253 1.234222 -1.558620 19 1 0 3.003064 1.234222 -0.561641 20 1 0 3.327606 0.011209 1.593206 21 1 0 1.384568 -0.012233 3.167199 22 1 0 -0.940719 -0.012233 2.100748 23 1 0 -1.015545 0.011209 -0.398702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513026 0.000000 3 C 2.400772 1.339185 0.000000 4 C 2.594459 2.400772 1.513026 0.000000 5 C 2.541660 2.873972 2.484876 1.555788 0.000000 6 C 1.555788 2.484876 2.873972 2.541660 1.556995 7 H 2.173958 2.764461 3.281804 3.284217 2.198577 8 H 2.181903 3.439009 3.868211 3.291921 2.202036 9 H 3.284217 3.281804 2.764461 2.173958 1.094076 10 H 3.291921 3.868211 3.439009 2.181903 1.096626 11 C 2.534807 2.874008 2.489569 1.559010 2.493617 12 C 1.559010 2.489569 2.874008 2.534807 2.935211 13 C 2.560617 2.991603 3.468451 3.539022 4.315929 14 O 3.518368 3.520934 3.520934 3.518368 4.686500 15 C 3.539022 3.468451 2.991603 2.560617 3.878886 16 O 4.630493 4.349144 3.593181 3.132005 4.568578 17 O 3.132005 3.593181 4.349144 4.630493 5.277551 18 H 2.182160 3.441547 3.879040 3.311579 3.342537 19 H 3.311579 3.879040 3.441547 2.182160 2.729277 20 H 3.686542 3.340047 2.181078 1.092655 2.204390 21 H 3.437523 2.146086 1.086192 2.275847 3.327639 22 H 2.275847 1.086192 2.146086 3.437523 3.880239 23 H 1.092655 2.181078 3.340047 3.686542 3.506976 6 7 8 9 10 6 C 0.000000 7 H 1.094076 0.000000 8 H 1.096626 1.761153 0.000000 9 H 2.198577 2.335742 2.927765 0.000000 10 H 2.202036 2.927765 2.341930 1.761153 0.000000 11 C 2.935211 3.940053 3.310223 3.453641 2.711394 12 C 2.493617 3.453641 2.711394 3.940053 3.310223 13 C 3.878886 4.708882 4.150629 5.248464 4.755498 14 O 4.686500 5.562157 5.071896 5.562157 5.071896 15 C 4.315929 5.248464 4.755498 4.708882 4.150629 16 O 5.277551 6.177675 5.760125 5.262280 4.762270 17 O 4.568578 5.262280 4.762270 6.177675 5.760125 18 H 2.729277 3.715770 2.486001 4.403742 3.432346 19 H 3.342537 4.403742 3.432346 3.715770 2.486001 20 H 3.506976 4.181322 4.195703 2.514546 2.532557 21 H 3.880239 4.143757 4.907058 3.345965 4.253016 22 H 3.327639 3.345965 4.253016 4.143757 4.907058 23 H 2.204390 2.514546 2.532557 4.181322 4.195703 11 12 13 14 15 11 C 0.000000 12 C 1.539719 0.000000 13 C 2.419651 1.520843 0.000000 14 O 2.384555 2.384555 1.392224 0.000000 15 C 1.520843 2.419651 2.300255 1.392224 0.000000 16 O 2.454234 3.595337 3.427273 2.261119 1.197173 17 O 3.595337 2.454234 1.197173 2.261119 3.427273 18 H 2.209833 1.095935 2.130311 3.093303 3.168495 19 H 1.095935 2.209833 3.168495 3.093303 2.130311 20 H 2.184607 3.482744 4.353275 4.029513 2.821357 21 H 3.336850 3.882453 4.254882 4.057596 3.495648 22 H 3.882453 3.336850 3.495648 4.057596 4.254882 23 H 3.482744 2.184607 2.821357 4.029513 4.353275 16 17 18 19 20 16 O 0.000000 17 O 4.483404 0.000000 18 H 4.303823 2.792972 0.000000 19 H 2.792972 4.303823 2.391531 0.000000 20 H 2.965169 5.496779 4.203752 2.498890 0.000000 21 H 3.797382 5.088168 4.918881 4.251756 2.500680 22 H 5.088168 3.797382 4.251756 4.918881 4.298458 23 H 5.496779 2.965169 2.498890 4.203752 4.778144 21 22 23 21 H 0.000000 22 H 2.558178 0.000000 23 H 4.298458 2.500680 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097156 1.061586 1.297229 2 6 0 -1.470707 0.968428 0.669592 3 6 0 -1.470707 0.968428 -0.669592 4 6 0 -0.097156 1.061586 -1.297229 5 6 0 0.585059 2.360038 -0.778498 6 6 0 0.585059 2.360038 0.778498 7 1 0 0.043284 3.227143 1.167871 8 1 0 1.607422 2.417747 1.170965 9 1 0 0.043284 3.227143 -1.167871 10 1 0 1.607422 2.417747 -1.170965 11 6 0 0.762545 -0.127240 -0.769859 12 6 0 0.762545 -0.127240 0.769859 13 6 0 0.180162 -1.479716 1.150128 14 8 0 -0.109339 -2.208882 0.000000 15 6 0 0.180162 -1.479716 -1.150128 16 8 0 -0.030574 -1.923878 -2.241702 17 8 0 -0.030574 -1.923878 2.241702 18 1 0 1.770277 -0.062790 1.195766 19 1 0 1.770277 -0.062790 -1.195766 20 1 0 -0.130583 1.035937 -2.389072 21 1 0 -2.367872 0.909939 -1.279089 22 1 0 -2.367872 0.909939 1.279089 23 1 0 -0.130583 1.035937 2.389072 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2835296 0.8926833 0.6618116 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 829.9900811225 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+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= 215 RedAO= T EigKep= 5.98D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 Initial guess from the checkpoint file: "/scratch/webmo-13362/264458/Gau-15693.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000291 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (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") 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(RB3LYP) = -612.758283248 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066833 -0.000197011 -0.000049263 2 6 -0.000102803 -0.000025021 -0.000112689 3 6 0.000152473 -0.000025021 0.000004388 4 6 -0.000006269 -0.000197011 -0.000082790 5 6 -0.000185530 0.000226996 0.000097847 6 6 0.000046890 0.000226996 0.000204443 7 1 -0.000022658 -0.000075860 -0.000053475 8 1 -0.000000213 -0.000062249 -0.000069061 9 1 0.000055309 -0.000075860 -0.000017717 10 1 0.000052478 -0.000062249 -0.000044896 11 6 -0.000116659 0.000097475 -0.000106913 12 6 0.000157135 0.000097475 0.000018658 13 6 0.001382257 0.000702301 0.000717538 14 8 0.000149824 -0.001305422 -0.000326675 15 6 -0.001445606 0.000702301 -0.000579410 16 8 0.000373204 0.000008013 0.000274073 17 8 -0.000451194 0.000008013 -0.000104023 18 1 -0.000081272 -0.000027949 0.000005280 19 1 0.000049022 -0.000027949 0.000065037 20 1 0.000003074 0.000010848 0.000026323 21 1 -0.000081342 -0.000004833 0.000034395 22 1 0.000027003 -0.000004833 0.000084086 23 1 -0.000021955 0.000010848 0.000014844 ------------------------------------------------------------------- Cartesian Forces: Max 0.001445606 RMS 0.000352355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001034289 RMS 0.000141578 Search for a local minimum. Step number 6 out of a maximum of 138 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 2 3 4 5 6 DE= -4.45D-05 DEPred=-3.66D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 4.23D-02 DXNew= 9.3600D-01 1.2693D-01 Trust test= 1.22D+00 RLast= 4.23D-02 DXMaxT set to 5.57D-01 ITU= 1 1 -1 1 1 0 Eigenvalues --- 0.00345 0.00557 0.00676 0.00941 0.01221 Eigenvalues --- 0.01672 0.01883 0.01959 0.02751 0.03074 Eigenvalues --- 0.03659 0.03736 0.04176 0.04431 0.04595 Eigenvalues --- 0.04824 0.04931 0.04973 0.05050 0.05399 Eigenvalues --- 0.05702 0.06437 0.07478 0.07752 0.07778 Eigenvalues --- 0.08114 0.08149 0.08840 0.09410 0.10511 Eigenvalues --- 0.12123 0.15734 0.16000 0.16283 0.18661 Eigenvalues --- 0.21128 0.24112 0.24494 0.25000 0.26090 Eigenvalues --- 0.26304 0.26958 0.27533 0.28188 0.28540 Eigenvalues --- 0.29633 0.30821 0.31327 0.31870 0.31892 Eigenvalues --- 0.31895 0.31924 0.31939 0.31969 0.32044 Eigenvalues --- 0.33092 0.33391 0.35138 0.39051 0.50803 Eigenvalues --- 0.50912 0.97886 0.99283 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.96897238D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.55715 -0.43959 -0.04750 -0.07007 Iteration 1 RMS(Cart)= 0.00096385 RMS(Int)= 0.00002438 Iteration 2 RMS(Cart)= 0.00000179 RMS(Int)= 0.00002428 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002428 ClnCor: largest displacement from symmetrization is 8.01D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85921 -0.00003 -0.00002 0.00000 -0.00002 2.85918 R2 2.94001 -0.00010 -0.00090 0.00015 -0.00075 2.93927 R3 2.94610 0.00013 0.00012 0.00050 0.00062 2.94672 R4 2.06482 0.00001 0.00057 -0.00048 0.00009 2.06491 R5 2.53069 -0.00002 0.00024 -0.00011 0.00013 2.53082 R6 2.05261 0.00002 0.00032 -0.00021 0.00011 2.05272 R7 2.85921 -0.00003 -0.00002 0.00000 -0.00002 2.85918 R8 2.05261 0.00002 0.00032 -0.00021 0.00011 2.05272 R9 2.94001 -0.00010 -0.00090 0.00015 -0.00075 2.93927 R10 2.94610 0.00013 0.00012 0.00050 0.00062 2.94672 R11 2.06482 0.00001 0.00057 -0.00048 0.00009 2.06491 R12 2.94229 -0.00002 -0.00029 -0.00027 -0.00055 2.94175 R13 2.06750 0.00007 0.00054 -0.00019 0.00034 2.06785 R14 2.07232 0.00006 0.00072 -0.00040 0.00033 2.07265 R15 2.06750 0.00007 0.00054 -0.00019 0.00034 2.06785 R16 2.07232 0.00006 0.00072 -0.00040 0.00033 2.07265 R17 2.90965 -0.00034 -0.00081 0.00000 -0.00081 2.90884 R18 2.87398 -0.00004 -0.00041 0.00035 -0.00005 2.87392 R19 2.07102 -0.00001 0.00062 -0.00061 0.00001 2.07103 R20 2.87398 -0.00004 -0.00041 0.00035 -0.00005 2.87392 R21 2.07102 -0.00001 0.00062 -0.00061 0.00001 2.07103 R22 2.63092 -0.00103 -0.00244 -0.00109 -0.00354 2.62738 R23 2.26233 0.00043 0.00090 -0.00013 0.00077 2.26310 R24 2.63092 -0.00103 -0.00244 -0.00109 -0.00354 2.62738 R25 2.26233 0.00043 0.00090 -0.00013 0.00077 2.26310 A1 1.88720 -0.00001 -0.00052 0.00017 -0.00035 1.88685 A2 1.88950 0.00002 -0.00015 0.00008 -0.00007 1.88943 A3 1.96632 -0.00004 -0.00038 0.00013 -0.00026 1.96607 A4 1.85649 -0.00003 0.00027 0.00009 0.00034 1.85684 A5 1.94570 0.00004 0.00022 0.00014 0.00037 1.94606 A6 1.91452 0.00001 0.00058 -0.00060 -0.00002 1.91450 A7 1.99854 -0.00001 0.00001 -0.00008 -0.00007 1.99848 A8 2.11809 0.00009 0.00078 0.00013 0.00091 2.11900 A9 2.16655 -0.00008 -0.00079 -0.00005 -0.00085 2.16570 A10 1.99854 -0.00001 0.00001 -0.00008 -0.00007 1.99848 A11 2.16655 -0.00008 -0.00079 -0.00005 -0.00085 2.16570 A12 2.11809 0.00009 0.00078 0.00013 0.00091 2.11900 A13 1.88720 -0.00001 -0.00052 0.00017 -0.00035 1.88685 A14 1.88950 0.00002 -0.00015 0.00008 -0.00007 1.88943 A15 1.96632 -0.00004 -0.00038 0.00013 -0.00026 1.96607 A16 1.85649 -0.00003 0.00027 0.00009 0.00034 1.85684 A17 1.94570 0.00004 0.00022 0.00014 0.00037 1.94606 A18 1.91452 0.00001 0.00058 -0.00060 -0.00002 1.91450 A19 1.91073 0.00000 0.00021 -0.00007 0.00014 1.91087 A20 1.90250 0.00001 -0.00025 0.00058 0.00033 1.90283 A21 1.91070 0.00003 0.00069 -0.00012 0.00057 1.91128 A22 1.93467 0.00001 0.00031 -0.00018 0.00012 1.93479 A23 1.93680 -0.00001 0.00021 -0.00034 -0.00013 1.93667 A24 1.86772 -0.00003 -0.00119 0.00015 -0.00104 1.86668 A25 1.91073 0.00000 0.00021 -0.00007 0.00014 1.91087 A26 1.90250 0.00001 -0.00025 0.00058 0.00033 1.90283 A27 1.91070 0.00003 0.00069 -0.00012 0.00057 1.91128 A28 1.93467 0.00001 0.00031 -0.00018 0.00012 1.93479 A29 1.93680 -0.00001 0.00021 -0.00034 -0.00013 1.93667 A30 1.86772 -0.00003 -0.00119 0.00015 -0.00104 1.86668 A31 1.91588 0.00003 0.00018 -0.00016 0.00003 1.91590 A32 1.96317 0.00012 -0.00046 -0.00007 -0.00050 1.96267 A33 1.90790 -0.00007 -0.00013 -0.00037 -0.00050 1.90740 A34 1.82352 -0.00018 -0.00052 -0.00020 -0.00076 1.82275 A35 1.96993 0.00006 0.00064 0.00059 0.00124 1.97117 A36 1.88309 0.00005 0.00028 0.00024 0.00052 1.88361 A37 1.91588 0.00003 0.00018 -0.00016 0.00003 1.91590 A38 1.96317 0.00012 -0.00046 -0.00007 -0.00050 1.96267 A39 1.90790 -0.00007 -0.00013 -0.00037 -0.00050 1.90740 A40 1.82352 -0.00018 -0.00052 -0.00020 -0.00076 1.82275 A41 1.96993 0.00006 0.00064 0.00059 0.00124 1.97117 A42 1.88309 0.00005 0.00028 0.00024 0.00052 1.88361 A43 1.91647 0.00008 0.00081 -0.00007 0.00057 1.91704 A44 2.24635 -0.00020 -0.00159 0.00015 -0.00145 2.24489 A45 2.12037 0.00013 0.00096 -0.00008 0.00087 2.12124 A46 1.94433 0.00022 0.00010 0.00059 0.00052 1.94485 A47 1.91647 0.00008 0.00081 -0.00007 0.00057 1.91704 A48 2.24635 -0.00020 -0.00159 0.00015 -0.00145 2.24489 A49 2.12037 0.00013 0.00096 -0.00008 0.00087 2.12124 D1 1.00648 0.00002 0.00010 0.00002 0.00012 1.00660 D2 -2.13258 -0.00001 -0.00023 0.00009 -0.00014 -2.13271 D3 -0.99810 0.00005 0.00013 -0.00020 -0.00006 -0.99816 D4 2.14603 0.00002 -0.00019 -0.00014 -0.00032 2.14571 D5 -3.11845 0.00004 -0.00025 0.00041 0.00017 -3.11829 D6 0.02568 0.00001 -0.00057 0.00048 -0.00009 0.02558 D7 -0.95357 -0.00002 -0.00019 -0.00004 -0.00023 -0.95380 D8 1.16532 0.00000 0.00016 0.00006 0.00022 1.16554 D9 -3.08027 -0.00002 -0.00102 0.00050 -0.00052 -3.08079 D10 1.07260 -0.00001 -0.00048 0.00018 -0.00030 1.07230 D11 -3.09169 0.00000 -0.00013 0.00028 0.00015 -3.09155 D12 -1.05410 -0.00001 -0.00131 0.00072 -0.00060 -1.05470 D13 -3.12422 0.00001 0.00051 -0.00041 0.00010 -3.12412 D14 -1.00533 0.00002 0.00086 -0.00032 0.00055 -1.00478 D15 1.03227 0.00001 -0.00032 0.00012 -0.00019 1.03207 D16 0.94864 -0.00002 -0.00004 0.00016 0.00011 0.94875 D17 -1.07365 0.00012 0.00077 0.00055 0.00134 -1.07231 D18 3.11815 0.00003 0.00081 0.00054 0.00135 3.11950 D19 -1.07599 -0.00001 0.00050 -0.00012 0.00038 -1.07561 D20 -3.09828 0.00013 0.00131 0.00027 0.00161 -3.09667 D21 1.09353 0.00005 0.00134 0.00027 0.00161 1.09514 D22 3.10064 -0.00004 -0.00024 -0.00001 -0.00026 3.10039 D23 1.07835 0.00009 0.00056 0.00039 0.00097 1.07932 D24 -1.01303 0.00001 0.00060 0.00038 0.00098 -1.01205 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.13897 -0.00003 -0.00034 0.00007 -0.00027 -3.13925 D27 3.13897 0.00003 0.00034 -0.00007 0.00027 3.13925 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -1.00648 -0.00002 -0.00010 -0.00002 -0.00012 -1.00660 D30 0.99810 -0.00005 -0.00013 0.00020 0.00006 0.99816 D31 3.11845 -0.00004 0.00025 -0.00041 -0.00017 3.11829 D32 2.13258 0.00001 0.00023 -0.00009 0.00014 2.13271 D33 -2.14603 -0.00002 0.00019 0.00014 0.00032 -2.14571 D34 -0.02568 -0.00001 0.00057 -0.00048 0.00009 -0.02558 D35 0.95357 0.00002 0.00019 0.00004 0.00023 0.95380 D36 -1.16532 0.00000 -0.00016 -0.00006 -0.00022 -1.16554 D37 3.08027 0.00002 0.00102 -0.00050 0.00052 3.08079 D38 -1.07260 0.00001 0.00048 -0.00018 0.00030 -1.07230 D39 3.09169 0.00000 0.00013 -0.00028 -0.00015 3.09155 D40 1.05410 0.00001 0.00131 -0.00072 0.00060 1.05470 D41 3.12422 -0.00001 -0.00051 0.00041 -0.00010 3.12412 D42 1.00533 -0.00002 -0.00086 0.00032 -0.00055 1.00478 D43 -1.03227 -0.00001 0.00032 -0.00012 0.00019 -1.03207 D44 -0.94864 0.00002 0.00004 -0.00016 -0.00011 -0.94875 D45 1.07365 -0.00012 -0.00077 -0.00055 -0.00134 1.07231 D46 -3.11815 -0.00003 -0.00081 -0.00054 -0.00135 -3.11950 D47 1.07599 0.00001 -0.00050 0.00012 -0.00038 1.07561 D48 3.09828 -0.00013 -0.00131 -0.00027 -0.00161 3.09667 D49 -1.09353 -0.00005 -0.00134 -0.00027 -0.00161 -1.09514 D50 -3.10064 0.00004 0.00024 0.00001 0.00026 -3.10039 D51 -1.07835 -0.00009 -0.00056 -0.00039 -0.00097 -1.07932 D52 1.01303 -0.00001 -0.00060 -0.00038 -0.00098 1.01205 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.09937 -0.00002 -0.00002 -0.00057 -0.00058 -2.09995 D55 2.11095 0.00002 0.00114 -0.00041 0.00073 2.11167 D56 2.09937 0.00002 0.00002 0.00057 0.00058 2.09995 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.07287 0.00005 0.00115 0.00015 0.00131 -2.07156 D59 -2.11095 -0.00002 -0.00114 0.00041 -0.00073 -2.11167 D60 2.07287 -0.00005 -0.00115 -0.00015 -0.00131 2.07156 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.10889 0.00005 -0.00075 -0.00028 -0.00102 2.10787 D64 -2.13302 0.00003 -0.00041 0.00018 -0.00023 -2.13325 D65 -2.10889 -0.00005 0.00075 0.00028 0.00102 -2.10787 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.04127 -0.00002 0.00034 0.00046 0.00079 2.04206 D68 2.13302 -0.00003 0.00041 -0.00018 0.00023 2.13325 D69 -2.04127 0.00002 -0.00034 -0.00046 -0.00079 -2.04206 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -2.09430 0.00006 0.00218 0.00109 0.00329 -2.09101 D72 1.04531 -0.00002 -0.00034 0.00133 0.00100 1.04632 D73 -0.01717 0.00005 0.00184 0.00074 0.00259 -0.01458 D74 3.12244 -0.00004 -0.00068 0.00098 0.00030 3.12274 D75 2.08318 0.00005 0.00244 0.00143 0.00388 2.08706 D76 -1.06039 -0.00004 -0.00008 0.00167 0.00159 -1.05881 D77 2.09430 -0.00006 -0.00218 -0.00109 -0.00329 2.09101 D78 -1.04531 0.00002 0.00034 -0.00133 -0.00100 -1.04632 D79 0.01717 -0.00005 -0.00184 -0.00074 -0.00259 0.01458 D80 -3.12244 0.00004 0.00068 -0.00098 -0.00030 -3.12274 D81 -2.08318 -0.00005 -0.00244 -0.00143 -0.00388 -2.08706 D82 1.06039 0.00004 0.00008 -0.00167 -0.00159 1.05881 D83 -0.02950 0.00007 0.00319 0.00126 0.00444 -0.02506 D84 3.11028 -0.00001 0.00087 0.00148 0.00234 3.11262 D85 0.02950 -0.00007 -0.00319 -0.00126 -0.00444 0.02506 D86 -3.11028 0.00001 -0.00087 -0.00148 -0.00234 -3.11262 Item Value Threshold Converged? Maximum Force 0.001034 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.005885 0.001800 NO RMS Displacement 0.000964 0.001200 YES Predicted change in Energy=-6.374623D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008150 -0.011917 0.024019 2 6 0 -0.011674 -0.010214 1.537029 3 6 0 1.205655 -0.010214 2.095335 4 6 0 2.349996 -0.011917 1.105541 5 6 0 2.197844 -1.262103 0.192779 6 6 0 0.782857 -1.262103 -0.456179 7 1 0 0.227462 -2.163480 -0.179674 8 1 0 0.853137 -1.252915 -1.550685 9 1 0 2.350647 -2.163480 0.794087 10 1 0 2.981468 -1.252915 -0.574564 11 6 0 2.195182 1.231735 0.177697 12 6 0 0.796025 1.231735 -0.464001 13 6 0 0.171032 2.542006 -0.010735 14 8 0 1.073255 3.247263 0.777736 15 6 0 2.259432 2.542006 0.947072 16 8 0 3.152324 2.970512 1.620363 17 8 0 -0.921769 2.970512 -0.248146 18 1 0 0.828498 1.234722 -1.559456 19 1 0 3.004191 1.234722 -0.561614 20 1 0 3.327773 0.011627 1.592774 21 1 0 1.383965 -0.011212 3.166852 22 1 0 -0.940062 -0.011212 2.100979 23 1 0 -1.015327 0.011627 -0.399110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513015 0.000000 3 C 2.400765 1.339252 0.000000 4 C 2.594329 2.400765 1.513015 0.000000 5 C 2.541232 2.873362 2.484227 1.555394 0.000000 6 C 1.555394 2.484227 2.873362 2.541232 1.556706 7 H 2.173989 2.764201 3.281628 3.284228 2.198547 8 H 2.182105 3.438921 3.868079 3.291838 2.201815 9 H 3.284228 3.281628 2.764201 2.173989 1.094258 10 H 3.291838 3.868079 3.438921 2.182105 1.096798 11 C 2.534750 2.874097 2.489766 1.559337 2.493885 12 C 1.559337 2.489766 2.874097 2.534750 2.935249 13 C 2.560437 2.990449 3.466959 3.537864 4.315163 14 O 3.515648 3.516355 3.516355 3.515648 4.684150 15 C 3.537864 3.466959 2.990449 2.560437 3.878660 16 O 4.629449 4.347708 3.591636 3.131079 4.567719 17 O 3.131079 3.591636 4.347708 4.629449 5.276498 18 H 2.182083 3.441508 3.879383 3.312291 3.343587 19 H 3.312291 3.879383 3.441508 2.182083 2.730099 20 H 3.686452 3.339984 2.180924 1.092702 2.204340 21 H 3.437351 2.145725 1.086252 2.276449 3.327497 22 H 2.276449 1.086252 2.145725 3.437351 3.879744 23 H 1.092702 2.180924 3.339984 3.686452 3.506735 6 7 8 9 10 6 C 0.000000 7 H 1.094258 0.000000 8 H 1.096798 1.760758 0.000000 9 H 2.198547 2.335835 2.927391 0.000000 10 H 2.201815 2.927391 2.341497 1.760758 0.000000 11 C 2.935249 3.940446 3.310872 3.454213 2.712495 12 C 2.493885 3.454213 2.712495 3.940446 3.310872 13 C 3.878660 4.708856 4.151884 5.247862 4.755826 14 O 4.684150 5.559509 5.071646 5.559509 5.071646 15 C 4.315163 5.247862 4.755826 4.708856 4.151884 16 O 5.276498 6.176798 5.760134 5.261491 4.762797 17 O 4.567719 5.261491 4.762797 6.176798 5.760134 18 H 2.730099 3.716561 2.487775 4.404984 3.434186 19 H 3.343587 4.404984 3.434186 3.716561 2.487775 20 H 3.506735 4.181458 4.195739 2.514710 2.533051 21 H 3.879744 4.143548 4.907011 3.346154 4.253473 22 H 3.327497 3.346154 4.253473 4.143548 4.907011 23 H 2.204340 2.514710 2.533051 4.181458 4.195739 11 12 13 14 15 11 C 0.000000 12 C 1.539291 0.000000 13 C 2.418574 1.520815 0.000000 14 O 2.383510 2.383510 1.390351 0.000000 15 C 1.520815 2.418574 2.297565 1.390351 0.000000 16 O 2.453723 3.594450 3.425230 2.260341 1.197579 17 O 3.594450 2.453723 1.197579 2.260341 3.425230 18 H 2.210324 1.095940 2.130679 3.093977 3.168477 19 H 1.095940 2.210324 3.168477 3.093977 2.130679 20 H 2.184919 3.482633 4.351904 4.026969 2.821543 21 H 3.337370 3.882484 4.252904 4.052416 3.494681 22 H 3.882484 3.337370 3.494681 4.052416 4.252904 23 H 3.482633 2.184919 2.821543 4.026969 4.351904 16 17 18 19 20 16 O 0.000000 17 O 4.482138 0.000000 18 H 4.303996 2.792120 0.000000 19 H 2.792120 4.303996 2.393601 0.000000 20 H 2.964210 5.495688 4.204627 2.498411 0.000000 21 H 3.795972 5.086187 4.919236 4.251934 2.501326 22 H 5.086187 3.795972 4.251934 4.919236 4.298047 23 H 5.495688 2.964210 2.498411 4.204627 4.778088 21 22 23 21 H 0.000000 22 H 2.556793 0.000000 23 H 4.298047 2.501326 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096840 1.061191 1.297165 2 6 0 -1.470358 0.967070 0.669626 3 6 0 -1.470358 0.967070 -0.669626 4 6 0 -0.096840 1.061191 -1.297165 5 6 0 0.583741 2.359996 -0.778353 6 6 0 0.583741 2.359996 0.778353 7 1 0 0.041454 3.226924 1.167918 8 1 0 1.606210 2.419581 1.170748 9 1 0 0.041454 3.226924 -1.167918 10 1 0 1.606210 2.419581 -1.170748 11 6 0 0.763726 -0.127371 -0.769645 12 6 0 0.763726 -0.127371 0.769645 13 6 0 0.180656 -1.479836 1.148782 14 8 0 -0.111804 -2.206364 0.000000 15 6 0 0.180656 -1.479836 -1.148782 16 8 0 -0.029805 -1.923470 -2.241069 17 8 0 -0.029805 -1.923470 2.241069 18 1 0 1.770915 -0.062598 1.196801 19 1 0 1.770915 -0.062598 -1.196801 20 1 0 -0.130442 1.035333 -2.389044 21 1 0 -2.368030 0.907672 -1.278396 22 1 0 -2.368030 0.907672 1.278396 23 1 0 -0.130442 1.035333 2.389044 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2841535 0.8931763 0.6622305 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.1680904516 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+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= 215 RedAO= T EigKep= 5.97D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 Initial guess from the checkpoint file: "/scratch/webmo-13362/264458/Gau-15693.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000120 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (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") 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(RB3LYP) = -612.758289993 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078793 -0.000053811 0.000041472 2 6 -0.000015930 -0.000003595 0.000013654 3 6 0.000000045 -0.000003595 0.000020981 4 6 0.000019977 -0.000053811 0.000086771 5 6 0.000073607 -0.000029919 -0.000016207 6 6 -0.000035740 -0.000029919 -0.000066357 7 1 0.000014139 0.000037331 -0.000007900 8 1 -0.000001958 0.000018107 0.000018631 9 1 -0.000003237 0.000037331 -0.000015870 10 1 -0.000012842 0.000018107 0.000013639 11 6 0.000046945 -0.000017957 -0.000098072 12 6 0.000043697 -0.000017957 -0.000099562 13 6 -0.000029025 0.000117213 0.000076613 14 8 0.000016987 -0.000160657 -0.000037039 15 6 -0.000039125 0.000117213 0.000071980 16 8 -0.000029904 0.000017268 -0.000011154 17 8 0.000027963 0.000017268 0.000015386 18 1 -0.000012463 -0.000007292 0.000030469 19 1 -0.000014960 -0.000007292 0.000029324 20 1 -0.000011567 0.000013003 -0.000022062 21 1 0.000004376 -0.000010019 -0.000021637 22 1 0.000013543 -0.000010019 -0.000017433 23 1 0.000024267 0.000013003 -0.000005628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160657 RMS 0.000045157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096475 RMS 0.000019970 Search for a local minimum. Step number 7 out of a maximum of 138 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 2 3 4 5 6 7 DE= -6.74D-06 DEPred=-6.37D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-02 DXNew= 9.3600D-01 4.2963D-02 Trust test= 1.06D+00 RLast= 1.43D-02 DXMaxT set to 5.57D-01 ITU= 1 1 1 -1 1 1 0 Eigenvalues --- 0.00345 0.00557 0.00631 0.00942 0.01220 Eigenvalues --- 0.01672 0.01882 0.01957 0.02754 0.03074 Eigenvalues --- 0.03657 0.03729 0.04173 0.04430 0.04649 Eigenvalues --- 0.04828 0.04930 0.04972 0.05073 0.05374 Eigenvalues --- 0.05702 0.06453 0.07478 0.07755 0.07793 Eigenvalues --- 0.08116 0.08148 0.08849 0.09471 0.10512 Eigenvalues --- 0.12195 0.15746 0.16000 0.16280 0.18658 Eigenvalues --- 0.20873 0.24356 0.24491 0.25000 0.26057 Eigenvalues --- 0.26303 0.26764 0.27452 0.28174 0.28539 Eigenvalues --- 0.29631 0.30777 0.31516 0.31892 0.31895 Eigenvalues --- 0.31911 0.31924 0.31965 0.31969 0.32045 Eigenvalues --- 0.33151 0.33391 0.34610 0.37500 0.50867 Eigenvalues --- 0.50912 0.98835 0.99283 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.25025650D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20710 -0.31406 0.09207 0.00787 0.00702 Iteration 1 RMS(Cart)= 0.00025794 RMS(Int)= 0.00000257 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000256 ClnCor: largest displacement from symmetrization is 1.13D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85918 0.00001 -0.00005 0.00001 -0.00003 2.85915 R2 2.93927 0.00000 0.00003 -0.00006 -0.00003 2.93924 R3 2.94672 0.00004 0.00019 0.00009 0.00028 2.94700 R4 2.06491 -0.00002 -0.00007 0.00004 -0.00003 2.06488 R5 2.53082 0.00002 -0.00002 0.00006 0.00004 2.53085 R6 2.05272 -0.00002 -0.00002 -0.00002 -0.00004 2.05268 R7 2.85918 0.00001 -0.00005 0.00001 -0.00003 2.85915 R8 2.05272 -0.00002 -0.00002 -0.00002 -0.00004 2.05268 R9 2.93927 0.00000 0.00003 -0.00006 -0.00003 2.93924 R10 2.94672 0.00004 0.00019 0.00009 0.00028 2.94700 R11 2.06491 -0.00002 -0.00007 0.00004 -0.00003 2.06488 R12 2.94175 0.00005 -0.00007 0.00029 0.00021 2.94196 R13 2.06785 -0.00004 -0.00001 -0.00008 -0.00009 2.06776 R14 2.07265 -0.00002 -0.00006 0.00001 -0.00005 2.07260 R15 2.06785 -0.00004 -0.00001 -0.00008 -0.00009 2.06776 R16 2.07265 -0.00002 -0.00006 0.00001 -0.00005 2.07260 R17 2.90884 0.00003 -0.00008 0.00019 0.00011 2.90895 R18 2.87392 0.00007 0.00004 0.00020 0.00024 2.87417 R19 2.07103 -0.00003 -0.00011 0.00002 -0.00008 2.07095 R20 2.87392 0.00007 0.00004 0.00020 0.00024 2.87417 R21 2.07103 -0.00003 -0.00011 0.00002 -0.00008 2.07095 R22 2.62738 -0.00010 -0.00019 -0.00012 -0.00031 2.62707 R23 2.26310 -0.00002 -0.00002 0.00003 0.00000 2.26310 R24 2.62738 -0.00010 -0.00019 -0.00012 -0.00031 2.62707 R25 2.26310 -0.00002 -0.00002 0.00003 0.00000 2.26310 A1 1.88685 0.00001 0.00003 0.00005 0.00008 1.88693 A2 1.88943 0.00001 0.00005 0.00006 0.00011 1.88954 A3 1.96607 0.00000 0.00004 0.00010 0.00014 1.96621 A4 1.85684 -0.00002 0.00001 -0.00026 -0.00026 1.85658 A5 1.94606 0.00001 0.00002 0.00005 0.00008 1.94614 A6 1.91450 0.00000 -0.00015 -0.00002 -0.00017 1.91433 A7 1.99848 0.00001 -0.00002 0.00007 0.00004 1.99852 A8 2.11900 -0.00001 0.00003 -0.00008 -0.00005 2.11895 A9 2.16570 0.00000 0.00000 0.00001 0.00001 2.16571 A10 1.99848 0.00001 -0.00002 0.00007 0.00004 1.99852 A11 2.16570 0.00000 0.00000 0.00001 0.00001 2.16571 A12 2.11900 -0.00001 0.00003 -0.00008 -0.00005 2.11895 A13 1.88685 0.00001 0.00003 0.00005 0.00008 1.88693 A14 1.88943 0.00001 0.00005 0.00006 0.00011 1.88954 A15 1.96607 0.00000 0.00004 0.00010 0.00014 1.96621 A16 1.85684 -0.00002 0.00001 -0.00026 -0.00026 1.85658 A17 1.94606 0.00001 0.00002 0.00005 0.00008 1.94614 A18 1.91450 0.00000 -0.00015 -0.00002 -0.00017 1.91433 A19 1.91087 0.00000 -0.00002 0.00003 0.00001 1.91088 A20 1.90283 -0.00001 0.00012 -0.00026 -0.00013 1.90269 A21 1.91128 -0.00001 -0.00003 -0.00005 -0.00008 1.91120 A22 1.93479 0.00000 -0.00004 0.00008 0.00004 1.93483 A23 1.93667 0.00001 -0.00006 0.00013 0.00007 1.93674 A24 1.86668 0.00001 0.00004 0.00005 0.00010 1.86677 A25 1.91087 0.00000 -0.00002 0.00003 0.00001 1.91088 A26 1.90283 -0.00001 0.00012 -0.00026 -0.00013 1.90269 A27 1.91128 -0.00001 -0.00003 -0.00005 -0.00008 1.91120 A28 1.93479 0.00000 -0.00004 0.00008 0.00004 1.93483 A29 1.93667 0.00001 -0.00006 0.00013 0.00007 1.93674 A30 1.86668 0.00001 0.00004 0.00005 0.00010 1.86677 A31 1.91590 0.00000 -0.00004 0.00003 -0.00001 1.91589 A32 1.96267 0.00001 -0.00009 -0.00008 -0.00017 1.96250 A33 1.90740 -0.00001 -0.00014 -0.00003 -0.00017 1.90723 A34 1.82275 -0.00002 -0.00003 -0.00002 -0.00005 1.82270 A35 1.97117 0.00001 0.00020 0.00004 0.00023 1.97140 A36 1.88361 0.00001 0.00011 0.00007 0.00018 1.88379 A37 1.91590 0.00000 -0.00004 0.00003 -0.00001 1.91589 A38 1.96267 0.00001 -0.00009 -0.00008 -0.00017 1.96250 A39 1.90740 -0.00001 -0.00014 -0.00003 -0.00017 1.90723 A40 1.82275 -0.00002 -0.00003 -0.00002 -0.00005 1.82270 A41 1.97117 0.00001 0.00020 0.00004 0.00023 1.97140 A42 1.88361 0.00001 0.00011 0.00007 0.00018 1.88379 A43 1.91704 -0.00002 -0.00002 -0.00009 -0.00009 1.91695 A44 2.24489 0.00004 0.00001 0.00010 0.00012 2.24501 A45 2.12124 -0.00002 -0.00002 -0.00001 -0.00003 2.12122 A46 1.94485 0.00008 0.00006 0.00024 0.00032 1.94516 A47 1.91704 -0.00002 -0.00002 -0.00009 -0.00009 1.91695 A48 2.24489 0.00004 0.00001 0.00010 0.00012 2.24501 A49 2.12124 -0.00002 -0.00002 -0.00001 -0.00003 2.12122 D1 1.00660 -0.00001 0.00002 -0.00012 -0.00010 1.00650 D2 -2.13271 -0.00001 0.00003 -0.00013 -0.00010 -2.13282 D3 -0.99816 0.00001 -0.00003 0.00013 0.00010 -0.99806 D4 2.14571 0.00001 -0.00002 0.00012 0.00010 2.14581 D5 -3.11829 0.00001 0.00010 0.00005 0.00015 -3.11813 D6 0.02558 0.00001 0.00011 0.00004 0.00015 0.02573 D7 -0.95380 0.00001 -0.00002 0.00013 0.00012 -0.95368 D8 1.16554 0.00001 -0.00001 0.00009 0.00008 1.16562 D9 -3.08079 0.00000 0.00009 -0.00002 0.00007 -3.08072 D10 1.07230 0.00001 0.00005 0.00010 0.00015 1.07245 D11 -3.09155 0.00001 0.00006 0.00006 0.00012 -3.09143 D12 -1.05470 0.00001 0.00016 -0.00005 0.00011 -1.05458 D13 -3.12412 0.00000 -0.00011 -0.00006 -0.00017 -3.12429 D14 -1.00478 -0.00001 -0.00010 -0.00010 -0.00021 -1.00499 D15 1.03207 -0.00001 0.00000 -0.00021 -0.00021 1.03186 D16 0.94875 -0.00001 0.00002 -0.00015 -0.00012 0.94863 D17 -1.07231 0.00000 0.00014 -0.00008 0.00005 -1.07226 D18 3.11950 0.00000 0.00015 -0.00010 0.00005 3.11955 D19 -1.07561 -0.00001 -0.00004 -0.00010 -0.00014 -1.07575 D20 -3.09667 0.00001 0.00007 -0.00004 0.00003 -3.09664 D21 1.09514 0.00000 0.00008 -0.00005 0.00003 1.09517 D22 3.10039 -0.00001 0.00001 0.00001 0.00001 3.10040 D23 1.07932 0.00001 0.00012 0.00007 0.00018 1.07950 D24 -1.01205 0.00000 0.00013 0.00005 0.00018 -1.01187 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.13925 0.00000 0.00001 -0.00001 0.00000 -3.13925 D27 3.13925 0.00000 -0.00001 0.00001 0.00000 3.13925 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -1.00660 0.00001 -0.00002 0.00012 0.00010 -1.00650 D30 0.99816 -0.00001 0.00003 -0.00013 -0.00010 0.99806 D31 3.11829 -0.00001 -0.00010 -0.00005 -0.00015 3.11813 D32 2.13271 0.00001 -0.00003 0.00013 0.00010 2.13282 D33 -2.14571 -0.00001 0.00002 -0.00012 -0.00010 -2.14581 D34 -0.02558 -0.00001 -0.00011 -0.00004 -0.00015 -0.02573 D35 0.95380 -0.00001 0.00002 -0.00013 -0.00012 0.95368 D36 -1.16554 -0.00001 0.00001 -0.00009 -0.00008 -1.16562 D37 3.08079 0.00000 -0.00009 0.00002 -0.00007 3.08072 D38 -1.07230 -0.00001 -0.00005 -0.00010 -0.00015 -1.07245 D39 3.09155 -0.00001 -0.00006 -0.00006 -0.00012 3.09143 D40 1.05470 -0.00001 -0.00016 0.00005 -0.00011 1.05458 D41 3.12412 0.00000 0.00011 0.00006 0.00017 3.12429 D42 1.00478 0.00001 0.00010 0.00010 0.00021 1.00499 D43 -1.03207 0.00001 0.00000 0.00021 0.00021 -1.03186 D44 -0.94875 0.00001 -0.00002 0.00015 0.00012 -0.94863 D45 1.07231 0.00000 -0.00014 0.00008 -0.00005 1.07226 D46 -3.11950 0.00000 -0.00015 0.00010 -0.00005 -3.11955 D47 1.07561 0.00001 0.00004 0.00010 0.00014 1.07575 D48 3.09667 -0.00001 -0.00007 0.00004 -0.00003 3.09664 D49 -1.09514 0.00000 -0.00008 0.00005 -0.00003 -1.09517 D50 -3.10039 0.00001 -0.00001 -0.00001 -0.00001 -3.10040 D51 -1.07932 -0.00001 -0.00012 -0.00007 -0.00018 -1.07950 D52 1.01205 0.00000 -0.00013 -0.00005 -0.00018 1.01187 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.09995 0.00001 -0.00011 0.00025 0.00014 -2.09981 D55 2.11167 0.00000 -0.00009 0.00004 -0.00005 2.11163 D56 2.09995 -0.00001 0.00011 -0.00025 -0.00014 2.09981 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.07156 -0.00001 0.00001 -0.00020 -0.00019 -2.07175 D59 -2.11167 0.00000 0.00009 -0.00004 0.00005 -2.11163 D60 2.07156 0.00001 -0.00001 0.00020 0.00019 2.07175 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.10787 0.00000 -0.00014 -0.00010 -0.00024 2.10763 D64 -2.13325 0.00000 0.00007 -0.00001 0.00006 -2.13319 D65 -2.10787 0.00000 0.00014 0.00010 0.00024 -2.10763 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.04206 0.00000 0.00021 0.00009 0.00030 2.04236 D68 2.13325 0.00000 -0.00007 0.00001 -0.00006 2.13319 D69 -2.04206 0.00000 -0.00021 -0.00009 -0.00030 -2.04236 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -2.09101 0.00001 0.00072 0.00021 0.00092 -2.09008 D72 1.04632 0.00001 0.00067 0.00024 0.00091 1.04722 D73 -0.01458 0.00000 0.00061 0.00018 0.00079 -0.01379 D74 3.12274 0.00000 0.00056 0.00021 0.00077 3.12352 D75 2.08706 0.00001 0.00087 0.00025 0.00112 2.08818 D76 -1.05881 0.00001 0.00083 0.00028 0.00111 -1.05770 D77 2.09101 -0.00001 -0.00072 -0.00021 -0.00092 2.09008 D78 -1.04632 -0.00001 -0.00067 -0.00024 -0.00091 -1.04722 D79 0.01458 0.00000 -0.00061 -0.00018 -0.00079 0.01379 D80 -3.12274 0.00000 -0.00056 -0.00021 -0.00077 -3.12352 D81 -2.08706 -0.00001 -0.00087 -0.00025 -0.00112 -2.08818 D82 1.05881 -0.00001 -0.00083 -0.00028 -0.00111 1.05770 D83 -0.02506 0.00000 0.00104 0.00031 0.00135 -0.02371 D84 3.11262 0.00000 0.00099 0.00034 0.00134 3.11395 D85 0.02506 0.00000 -0.00104 -0.00031 -0.00135 0.02371 D86 -3.11262 0.00000 -0.00099 -0.00034 -0.00134 -3.11395 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001484 0.001800 YES RMS Displacement 0.000258 0.001200 YES Predicted change in Energy=-1.644289D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.513 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5554 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5593 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0927 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3393 -DE/DX = 0.0 ! ! R6 R(2,22) 1.0863 -DE/DX = 0.0 ! ! R7 R(3,4) 1.513 -DE/DX = 0.0 ! ! R8 R(3,21) 1.0863 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5554 -DE/DX = 0.0 ! ! R10 R(4,11) 1.5593 -DE/DX = 0.0 ! ! R11 R(4,20) 1.0927 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5567 -DE/DX = 0.0001 ! ! R13 R(5,9) 1.0943 -DE/DX = 0.0 ! ! R14 R(5,10) 1.0968 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0943 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0968 -DE/DX = 0.0 ! ! R17 R(11,12) 1.5393 -DE/DX = 0.0 ! ! R18 R(11,15) 1.5208 -DE/DX = 0.0001 ! ! R19 R(11,19) 1.0959 -DE/DX = 0.0 ! ! R20 R(12,13) 1.5208 -DE/DX = 0.0001 ! ! R21 R(12,18) 1.0959 -DE/DX = 0.0 ! ! R22 R(13,14) 1.3904 -DE/DX = -0.0001 ! ! R23 R(13,17) 1.1976 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3904 -DE/DX = -0.0001 ! ! R25 R(15,16) 1.1976 -DE/DX = 0.0 ! ! A1 A(2,1,6) 108.1086 -DE/DX = 0.0 ! ! A2 A(2,1,12) 108.2564 -DE/DX = 0.0 ! ! A3 A(2,1,23) 112.6475 -DE/DX = 0.0 ! ! A4 A(6,1,12) 106.389 -DE/DX = 0.0 ! ! A5 A(6,1,23) 111.5012 -DE/DX = 0.0 ! ! A6 A(12,1,23) 109.6927 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.5042 -DE/DX = 0.0 ! ! A8 A(1,2,22) 121.41 -DE/DX = 0.0 ! ! A9 A(3,2,22) 124.0857 -DE/DX = 0.0 ! ! A10 A(2,3,4) 114.5042 -DE/DX = 0.0 ! ! A11 A(2,3,21) 124.0857 -DE/DX = 0.0 ! ! A12 A(4,3,21) 121.41 -DE/DX = 0.0 ! ! A13 A(3,4,5) 108.1086 -DE/DX = 0.0 ! ! A14 A(3,4,11) 108.2564 -DE/DX = 0.0 ! ! A15 A(3,4,20) 112.6475 -DE/DX = 0.0 ! ! A16 A(5,4,11) 106.389 -DE/DX = 0.0 ! ! A17 A(5,4,20) 111.5012 -DE/DX = 0.0 ! ! A18 A(11,4,20) 109.6927 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.4848 -DE/DX = 0.0 ! ! A20 A(4,5,9) 109.0239 -DE/DX = 0.0 ! ! A21 A(4,5,10) 109.508 -DE/DX = 0.0 ! ! A22 A(6,5,9) 110.8552 -DE/DX = 0.0 ! ! A23 A(6,5,10) 110.963 -DE/DX = 0.0 ! ! A24 A(9,5,10) 106.9527 -DE/DX = 0.0 ! ! A25 A(1,6,5) 109.4848 -DE/DX = 0.0 ! ! A26 A(1,6,7) 109.0239 -DE/DX = 0.0 ! ! A27 A(1,6,8) 109.508 -DE/DX = 0.0 ! ! A28 A(5,6,7) 110.8552 -DE/DX = 0.0 ! ! A29 A(5,6,8) 110.963 -DE/DX = 0.0 ! ! A30 A(7,6,8) 106.9527 -DE/DX = 0.0 ! ! A31 A(4,11,12) 109.7732 -DE/DX = 0.0 ! ! A32 A(4,11,15) 112.4528 -DE/DX = 0.0 ! ! A33 A(4,11,19) 109.286 -DE/DX = 0.0 ! ! A34 A(12,11,15) 104.436 -DE/DX = 0.0 ! ! A35 A(12,11,19) 112.9397 -DE/DX = 0.0 ! ! A36 A(15,11,19) 107.923 -DE/DX = 0.0 ! ! A37 A(1,12,11) 109.7732 -DE/DX = 0.0 ! ! A38 A(1,12,13) 112.4528 -DE/DX = 0.0 ! ! A39 A(1,12,18) 109.286 -DE/DX = 0.0 ! ! A40 A(11,12,13) 104.436 -DE/DX = 0.0 ! ! A41 A(11,12,18) 112.9397 -DE/DX = 0.0 ! ! A42 A(13,12,18) 107.923 -DE/DX = 0.0 ! ! A43 A(12,13,14) 109.8384 -DE/DX = 0.0 ! ! A44 A(12,13,17) 128.623 -DE/DX = 0.0 ! ! A45 A(14,13,17) 121.5382 -DE/DX = 0.0 ! ! A46 A(13,14,15) 111.4315 -DE/DX = 0.0001 ! ! A47 A(11,15,14) 109.8384 -DE/DX = 0.0 ! ! A48 A(11,15,16) 128.623 -DE/DX = 0.0 ! ! A49 A(14,15,16) 121.5382 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 57.674 -DE/DX = 0.0 ! ! D2 D(6,1,2,22) -122.1955 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -57.1903 -DE/DX = 0.0 ! ! D4 D(12,1,2,22) 122.9402 -DE/DX = 0.0 ! ! D5 D(23,1,2,3) -178.6647 -DE/DX = 0.0 ! ! D6 D(23,1,2,22) 1.4658 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -54.6487 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 66.7807 -DE/DX = 0.0 ! ! D9 D(2,1,6,8) -176.5164 -DE/DX = 0.0 ! ! D10 D(12,1,6,5) 61.4381 -DE/DX = 0.0 ! ! D11 D(12,1,6,7) -177.1325 -DE/DX = 0.0 ! ! D12 D(12,1,6,8) -60.4296 -DE/DX = 0.0 ! ! D13 D(23,1,6,5) -178.999 -DE/DX = 0.0 ! ! D14 D(23,1,6,7) -57.5696 -DE/DX = 0.0 ! ! D15 D(23,1,6,8) 59.1333 -DE/DX = 0.0 ! ! D16 D(2,1,12,11) 54.3596 -DE/DX = 0.0 ! ! D17 D(2,1,12,13) -61.4389 -DE/DX = 0.0 ! ! D18 D(2,1,12,18) 178.7342 -DE/DX = 0.0 ! ! D19 D(6,1,12,11) -61.6278 -DE/DX = 0.0 ! ! D20 D(6,1,12,13) -177.4263 -DE/DX = 0.0 ! ! D21 D(6,1,12,18) 62.7468 -DE/DX = 0.0 ! ! D22 D(23,1,12,11) 177.639 -DE/DX = 0.0 ! ! D23 D(23,1,12,13) 61.8405 -DE/DX = 0.0 ! ! D24 D(23,1,12,18) -57.9864 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D26 D(1,2,3,21) -179.8656 -DE/DX = 0.0 ! ! D27 D(22,2,3,4) 179.8656 -DE/DX = 0.0 ! ! D28 D(22,2,3,21) 0.0 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -57.674 -DE/DX = 0.0 ! ! D30 D(2,3,4,11) 57.1903 -DE/DX = 0.0 ! ! D31 D(2,3,4,20) 178.6647 -DE/DX = 0.0 ! ! D32 D(21,3,4,5) 122.1955 -DE/DX = 0.0 ! ! D33 D(21,3,4,11) -122.9402 -DE/DX = 0.0 ! ! D34 D(21,3,4,20) -1.4658 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 54.6487 -DE/DX = 0.0 ! ! D36 D(3,4,5,9) -66.7807 -DE/DX = 0.0 ! ! D37 D(3,4,5,10) 176.5164 -DE/DX = 0.0 ! ! D38 D(11,4,5,6) -61.4381 -DE/DX = 0.0 ! ! D39 D(11,4,5,9) 177.1325 -DE/DX = 0.0 ! ! D40 D(11,4,5,10) 60.4296 -DE/DX = 0.0 ! ! D41 D(20,4,5,6) 178.999 -DE/DX = 0.0 ! ! D42 D(20,4,5,9) 57.5696 -DE/DX = 0.0 ! ! D43 D(20,4,5,10) -59.1333 -DE/DX = 0.0 ! ! D44 D(3,4,11,12) -54.3596 -DE/DX = 0.0 ! ! D45 D(3,4,11,15) 61.4389 -DE/DX = 0.0 ! ! D46 D(3,4,11,19) -178.7342 -DE/DX = 0.0 ! ! D47 D(5,4,11,12) 61.6278 -DE/DX = 0.0 ! ! D48 D(5,4,11,15) 177.4263 -DE/DX = 0.0 ! ! D49 D(5,4,11,19) -62.7468 -DE/DX = 0.0 ! ! D50 D(20,4,11,12) -177.639 -DE/DX = 0.0 ! ! D51 D(20,4,11,15) -61.8405 -DE/DX = 0.0 ! ! D52 D(20,4,11,19) 57.9864 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D54 D(4,5,6,7) -120.3181 -DE/DX = 0.0 ! ! D55 D(4,5,6,8) 120.99 -DE/DX = 0.0 ! ! D56 D(9,5,6,1) 120.3181 -DE/DX = 0.0 ! ! D57 D(9,5,6,7) 0.0 -DE/DX = 0.0 ! ! D58 D(9,5,6,8) -118.6919 -DE/DX = 0.0 ! ! D59 D(10,5,6,1) -120.99 -DE/DX = 0.0 ! ! D60 D(10,5,6,7) 118.6919 -DE/DX = 0.0 ! ! D61 D(10,5,6,8) 0.0 -DE/DX = 0.0 ! ! D62 D(4,11,12,1) 0.0 -DE/DX = 0.0 ! ! D63 D(4,11,12,13) 120.7723 -DE/DX = 0.0 ! ! D64 D(4,11,12,18) -122.2264 -DE/DX = 0.0 ! ! D65 D(15,11,12,1) -120.7723 -DE/DX = 0.0 ! ! D66 D(15,11,12,13) 0.0 -DE/DX = 0.0 ! ! D67 D(15,11,12,18) 117.0013 -DE/DX = 0.0 ! ! D68 D(19,11,12,1) 122.2264 -DE/DX = 0.0 ! ! D69 D(19,11,12,13) -117.0013 -DE/DX = 0.0 ! ! D70 D(19,11,12,18) 0.0 -DE/DX = 0.0 ! ! D71 D(4,11,15,14) -119.8058 -DE/DX = 0.0 ! ! D72 D(4,11,15,16) 59.9495 -DE/DX = 0.0 ! ! D73 D(12,11,15,14) -0.8352 -DE/DX = 0.0 ! ! D74 D(12,11,15,16) 178.9201 -DE/DX = 0.0 ! ! D75 D(19,11,15,14) 119.5796 -DE/DX = 0.0 ! ! D76 D(19,11,15,16) -60.6651 -DE/DX = 0.0 ! ! D77 D(1,12,13,14) 119.8058 -DE/DX = 0.0 ! ! D78 D(1,12,13,17) -59.9495 -DE/DX = 0.0 ! ! D79 D(11,12,13,14) 0.8352 -DE/DX = 0.0 ! ! D80 D(11,12,13,17) -178.9201 -DE/DX = 0.0 ! ! D81 D(18,12,13,14) -119.5796 -DE/DX = 0.0 ! ! D82 D(18,12,13,17) 60.6651 -DE/DX = 0.0 ! ! D83 D(12,13,14,15) -1.4359 -DE/DX = 0.0 ! ! D84 D(17,13,14,15) 178.3397 -DE/DX = 0.0 ! ! D85 D(13,14,15,11) 1.4359 -DE/DX = 0.0 ! ! D86 D(13,14,15,16) -178.3397 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008150 -0.011917 0.024019 2 6 0 -0.011674 -0.010214 1.537029 3 6 0 1.205655 -0.010214 2.095335 4 6 0 2.349996 -0.011917 1.105541 5 6 0 2.197844 -1.262103 0.192779 6 6 0 0.782857 -1.262103 -0.456179 7 1 0 0.227462 -2.163480 -0.179674 8 1 0 0.853137 -1.252915 -1.550685 9 1 0 2.350647 -2.163480 0.794087 10 1 0 2.981468 -1.252915 -0.574564 11 6 0 2.195182 1.231735 0.177697 12 6 0 0.796025 1.231735 -0.464001 13 6 0 0.171032 2.542006 -0.010735 14 8 0 1.073255 3.247263 0.777736 15 6 0 2.259432 2.542006 0.947072 16 8 0 3.152324 2.970512 1.620363 17 8 0 -0.921769 2.970512 -0.248146 18 1 0 0.828498 1.234722 -1.559456 19 1 0 3.004191 1.234722 -0.561614 20 1 0 3.327773 0.011627 1.592774 21 1 0 1.383965 -0.011212 3.166852 22 1 0 -0.940062 -0.011212 2.100979 23 1 0 -1.015327 0.011627 -0.399110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513015 0.000000 3 C 2.400765 1.339252 0.000000 4 C 2.594329 2.400765 1.513015 0.000000 5 C 2.541232 2.873362 2.484227 1.555394 0.000000 6 C 1.555394 2.484227 2.873362 2.541232 1.556706 7 H 2.173989 2.764201 3.281628 3.284228 2.198547 8 H 2.182105 3.438921 3.868079 3.291838 2.201815 9 H 3.284228 3.281628 2.764201 2.173989 1.094258 10 H 3.291838 3.868079 3.438921 2.182105 1.096798 11 C 2.534750 2.874097 2.489766 1.559337 2.493885 12 C 1.559337 2.489766 2.874097 2.534750 2.935249 13 C 2.560437 2.990449 3.466959 3.537864 4.315163 14 O 3.515648 3.516355 3.516355 3.515648 4.684150 15 C 3.537864 3.466959 2.990449 2.560437 3.878660 16 O 4.629449 4.347708 3.591636 3.131079 4.567719 17 O 3.131079 3.591636 4.347708 4.629449 5.276498 18 H 2.182083 3.441508 3.879383 3.312291 3.343587 19 H 3.312291 3.879383 3.441508 2.182083 2.730099 20 H 3.686452 3.339984 2.180924 1.092702 2.204340 21 H 3.437351 2.145725 1.086252 2.276449 3.327497 22 H 2.276449 1.086252 2.145725 3.437351 3.879744 23 H 1.092702 2.180924 3.339984 3.686452 3.506735 6 7 8 9 10 6 C 0.000000 7 H 1.094258 0.000000 8 H 1.096798 1.760758 0.000000 9 H 2.198547 2.335835 2.927391 0.000000 10 H 2.201815 2.927391 2.341497 1.760758 0.000000 11 C 2.935249 3.940446 3.310872 3.454213 2.712495 12 C 2.493885 3.454213 2.712495 3.940446 3.310872 13 C 3.878660 4.708856 4.151884 5.247862 4.755826 14 O 4.684150 5.559509 5.071646 5.559509 5.071646 15 C 4.315163 5.247862 4.755826 4.708856 4.151884 16 O 5.276498 6.176798 5.760134 5.261491 4.762797 17 O 4.567719 5.261491 4.762797 6.176798 5.760134 18 H 2.730099 3.716561 2.487775 4.404984 3.434186 19 H 3.343587 4.404984 3.434186 3.716561 2.487775 20 H 3.506735 4.181458 4.195739 2.514710 2.533051 21 H 3.879744 4.143548 4.907011 3.346154 4.253473 22 H 3.327497 3.346154 4.253473 4.143548 4.907011 23 H 2.204340 2.514710 2.533051 4.181458 4.195739 11 12 13 14 15 11 C 0.000000 12 C 1.539291 0.000000 13 C 2.418574 1.520815 0.000000 14 O 2.383510 2.383510 1.390351 0.000000 15 C 1.520815 2.418574 2.297565 1.390351 0.000000 16 O 2.453723 3.594450 3.425230 2.260341 1.197579 17 O 3.594450 2.453723 1.197579 2.260341 3.425230 18 H 2.210324 1.095940 2.130679 3.093977 3.168477 19 H 1.095940 2.210324 3.168477 3.093977 2.130679 20 H 2.184919 3.482633 4.351904 4.026969 2.821543 21 H 3.337370 3.882484 4.252904 4.052416 3.494681 22 H 3.882484 3.337370 3.494681 4.052416 4.252904 23 H 3.482633 2.184919 2.821543 4.026969 4.351904 16 17 18 19 20 16 O 0.000000 17 O 4.482138 0.000000 18 H 4.303996 2.792120 0.000000 19 H 2.792120 4.303996 2.393601 0.000000 20 H 2.964210 5.495688 4.204627 2.498411 0.000000 21 H 3.795972 5.086187 4.919236 4.251934 2.501326 22 H 5.086187 3.795972 4.251934 4.919236 4.298047 23 H 5.495688 2.964210 2.498411 4.204627 4.778088 21 22 23 21 H 0.000000 22 H 2.556793 0.000000 23 H 4.298047 2.501326 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096840 1.061191 1.297165 2 6 0 -1.470358 0.967070 0.669626 3 6 0 -1.470358 0.967070 -0.669626 4 6 0 -0.096840 1.061191 -1.297165 5 6 0 0.583741 2.359996 -0.778353 6 6 0 0.583741 2.359996 0.778353 7 1 0 0.041454 3.226924 1.167918 8 1 0 1.606210 2.419581 1.170748 9 1 0 0.041454 3.226924 -1.167918 10 1 0 1.606210 2.419581 -1.170748 11 6 0 0.763726 -0.127371 -0.769645 12 6 0 0.763726 -0.127371 0.769645 13 6 0 0.180656 -1.479836 1.148782 14 8 0 -0.111804 -2.206364 0.000000 15 6 0 0.180656 -1.479836 -1.148782 16 8 0 -0.029805 -1.923470 -2.241069 17 8 0 -0.029805 -1.923470 2.241069 18 1 0 1.770915 -0.062598 1.196801 19 1 0 1.770915 -0.062598 -1.196801 20 1 0 -0.130442 1.035333 -2.389044 21 1 0 -2.368030 0.907672 -1.278396 22 1 0 -2.368030 0.907672 1.278396 23 1 0 -0.130442 1.035333 2.389044 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2841535 0.8931763 0.6622305 ********************************************************************** 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') 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.21863 -19.15855 -19.15854 -10.33440 -10.33438 Alpha occ. eigenvalues -- -10.22855 -10.22834 -10.21957 -10.21954 -10.20463 Alpha occ. eigenvalues -- -10.20445 -10.20024 -10.19940 -1.13684 -1.07134 Alpha occ. eigenvalues -- -1.03266 -0.89526 -0.79563 -0.78219 -0.76074 Alpha occ. eigenvalues -- -0.68874 -0.63580 -0.63420 -0.61007 -0.57178 Alpha occ. eigenvalues -- -0.54238 -0.51461 -0.50368 -0.48150 -0.46735 Alpha occ. eigenvalues -- -0.46281 -0.43891 -0.43652 -0.43347 -0.42074 Alpha occ. eigenvalues -- -0.41076 -0.40692 -0.39652 -0.37626 -0.37393 Alpha occ. eigenvalues -- -0.34238 -0.33599 -0.32730 -0.31770 -0.30080 Alpha occ. eigenvalues -- -0.27501 -0.26688 Alpha virt. eigenvalues -- -0.02560 -0.00594 -0.00213 0.06353 0.09580 Alpha virt. eigenvalues -- 0.10798 0.12213 0.12774 0.14500 0.14985 Alpha virt. eigenvalues -- 0.15139 0.16189 0.16725 0.17641 0.18463 Alpha virt. eigenvalues -- 0.19496 0.20694 0.21199 0.22588 0.24759 Alpha virt. eigenvalues -- 0.26468 0.26923 0.31848 0.32125 0.34136 Alpha virt. eigenvalues -- 0.37672 0.40316 0.40982 0.43946 0.47278 Alpha virt. eigenvalues -- 0.49228 0.51613 0.54388 0.54932 0.55522 Alpha virt. eigenvalues -- 0.57422 0.59238 0.59728 0.60804 0.61593 Alpha virt. eigenvalues -- 0.61903 0.65362 0.65420 0.65687 0.67677 Alpha virt. eigenvalues -- 0.68375 0.71093 0.72637 0.72683 0.77115 Alpha virt. eigenvalues -- 0.78409 0.79632 0.81193 0.81530 0.83178 Alpha virt. eigenvalues -- 0.83270 0.83635 0.84132 0.85959 0.86012 Alpha virt. eigenvalues -- 0.86836 0.87093 0.90228 0.92201 0.93311 Alpha virt. eigenvalues -- 0.93732 0.95988 0.96657 0.98312 0.99685 Alpha virt. eigenvalues -- 1.00711 1.03831 1.05288 1.08857 1.09467 Alpha virt. eigenvalues -- 1.15508 1.18943 1.19136 1.22726 1.24553 Alpha virt. eigenvalues -- 1.26221 1.33457 1.33844 1.39559 1.40181 Alpha virt. eigenvalues -- 1.42823 1.50636 1.53343 1.54955 1.60568 Alpha virt. eigenvalues -- 1.63220 1.64005 1.67563 1.68950 1.70049 Alpha virt. eigenvalues -- 1.71033 1.71605 1.72602 1.74027 1.74539 Alpha virt. eigenvalues -- 1.76095 1.78012 1.79771 1.80182 1.82496 Alpha virt. eigenvalues -- 1.84845 1.86181 1.87322 1.90043 1.90871 Alpha virt. eigenvalues -- 1.93899 1.96298 1.98095 1.98454 1.98983 Alpha virt. eigenvalues -- 2.01818 2.02797 2.05567 2.08305 2.10845 Alpha virt. eigenvalues -- 2.12830 2.15281 2.22652 2.24266 2.24369 Alpha virt. eigenvalues -- 2.27140 2.27296 2.35809 2.37479 2.40711 Alpha virt. eigenvalues -- 2.42216 2.43186 2.43851 2.46555 2.49499 Alpha virt. eigenvalues -- 2.52521 2.55816 2.61064 2.61480 2.63911 Alpha virt. eigenvalues -- 2.64663 2.68867 2.70889 2.70991 2.73568 Alpha virt. eigenvalues -- 2.74926 2.81117 2.81359 2.85074 2.87283 Alpha virt. eigenvalues -- 2.93675 2.98162 3.00546 3.14347 3.22831 Alpha virt. eigenvalues -- 4.01568 4.08061 4.13603 4.20164 4.28862 Alpha virt. eigenvalues -- 4.37328 4.43861 4.43926 4.54884 4.59470 Alpha virt. eigenvalues -- 4.60463 4.88952 4.94496 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928553 0.386717 -0.049134 -0.002052 -0.037337 0.370132 2 C 0.386717 4.953989 0.660281 -0.049134 -0.029240 -0.037970 3 C -0.049134 0.660281 4.953989 0.386717 -0.037970 -0.029240 4 C -0.002052 -0.049134 0.386717 4.928553 0.370132 -0.037337 5 C -0.037337 -0.029240 -0.037970 0.370132 5.075314 0.351025 6 C 0.370132 -0.037970 -0.029240 -0.037337 0.351025 5.075314 7 H -0.030727 -0.003731 0.001975 0.001292 -0.029848 0.371597 8 H -0.034421 0.004975 0.000901 0.001057 -0.032376 0.362642 9 H 0.001292 0.001975 -0.003731 -0.030727 0.371597 -0.029848 10 H 0.001057 0.000901 0.004975 -0.034421 0.362642 -0.032376 11 C -0.035863 -0.031784 -0.035878 0.343045 -0.041338 -0.023828 12 C 0.343045 -0.035878 -0.031784 -0.035863 -0.023828 -0.041338 13 C -0.026498 -0.000091 0.001969 0.000981 -0.000037 0.004052 14 O 0.000165 -0.000177 -0.000177 0.000165 -0.000095 -0.000095 15 C 0.000981 0.001969 -0.000091 -0.026498 0.004052 -0.000037 16 O -0.000019 -0.000037 -0.000994 0.000957 0.000058 -0.000004 17 O 0.000957 -0.000994 -0.000037 -0.000019 -0.000004 0.000058 18 H -0.024775 0.004608 0.000955 0.001756 0.000271 -0.005642 19 H 0.001756 0.000955 0.004608 -0.024775 -0.005642 0.000271 20 H -0.000124 0.006277 -0.034673 0.372722 -0.034553 0.004968 21 H 0.005372 -0.044425 0.370510 -0.043099 0.003147 -0.000127 22 H -0.043099 0.370510 -0.044425 0.005372 -0.000127 0.003147 23 H 0.372722 -0.034673 0.006277 -0.000124 0.004968 -0.034553 7 8 9 10 11 12 1 C -0.030727 -0.034421 0.001292 0.001057 -0.035863 0.343045 2 C -0.003731 0.004975 0.001975 0.000901 -0.031784 -0.035878 3 C 0.001975 0.000901 -0.003731 0.004975 -0.035878 -0.031784 4 C 0.001292 0.001057 -0.030727 -0.034421 0.343045 -0.035863 5 C -0.029848 -0.032376 0.371597 0.362642 -0.041338 -0.023828 6 C 0.371597 0.362642 -0.029848 -0.032376 -0.023828 -0.041338 7 H 0.572877 -0.035079 -0.009704 0.004099 0.000343 0.004845 8 H -0.035079 0.597769 0.004099 -0.008288 0.001311 -0.005682 9 H -0.009704 0.004099 0.572877 -0.035079 0.004845 0.000343 10 H 0.004099 -0.008288 -0.035079 0.597769 -0.005682 0.001311 11 C 0.000343 0.001311 0.004845 -0.005682 5.434793 0.243285 12 C 0.004845 -0.005682 0.000343 0.001311 0.243285 5.434793 13 C -0.000107 0.000096 0.000009 -0.000015 -0.041766 0.293251 14 O 0.000001 0.000001 0.000001 0.000001 -0.092882 -0.092882 15 C 0.000009 -0.000015 -0.000107 0.000096 0.293251 -0.041766 16 O 0.000000 0.000000 0.000000 0.000000 -0.076055 0.003298 17 O 0.000000 0.000000 0.000000 0.000000 0.003298 -0.076055 18 H 0.000042 0.004893 0.000011 -0.000438 -0.027234 0.346882 19 H 0.000011 -0.000438 0.000042 0.004893 0.346882 -0.027234 20 H -0.000124 -0.000141 -0.002220 -0.001828 -0.042512 0.005754 21 H -0.000011 0.000017 0.000454 -0.000160 0.003275 -0.000147 22 H 0.000454 -0.000160 -0.000011 0.000017 -0.000147 0.003275 23 H -0.002220 -0.001828 -0.000124 -0.000141 0.005754 -0.042512 13 14 15 16 17 18 1 C -0.026498 0.000165 0.000981 -0.000019 0.000957 -0.024775 2 C -0.000091 -0.000177 0.001969 -0.000037 -0.000994 0.004608 3 C 0.001969 -0.000177 -0.000091 -0.000994 -0.000037 0.000955 4 C 0.000981 0.000165 -0.026498 0.000957 -0.000019 0.001756 5 C -0.000037 -0.000095 0.004052 0.000058 -0.000004 0.000271 6 C 0.004052 -0.000095 -0.000037 -0.000004 0.000058 -0.005642 7 H -0.000107 0.000001 0.000009 0.000000 0.000000 0.000042 8 H 0.000096 0.000001 -0.000015 0.000000 0.000000 0.004893 9 H 0.000009 0.000001 -0.000107 0.000000 0.000000 0.000011 10 H -0.000015 0.000001 0.000096 0.000000 0.000000 -0.000438 11 C -0.041766 -0.092882 0.293251 -0.076055 0.003298 -0.027234 12 C 0.293251 -0.092882 -0.041766 0.003298 -0.076055 0.346882 13 C 4.354674 0.218452 -0.018455 -0.000100 0.607660 -0.026202 14 O 0.218452 8.318838 0.218452 -0.065056 -0.065056 0.001667 15 C -0.018455 0.218452 4.354674 0.607660 -0.000100 0.003360 16 O -0.000100 -0.065056 0.607660 7.962266 -0.000029 -0.000043 17 O 0.607660 -0.065056 -0.000100 -0.000029 7.962266 -0.000823 18 H -0.026202 0.001667 0.003360 -0.000043 -0.000823 0.549585 19 H 0.003360 0.001667 -0.026202 -0.000823 -0.000043 -0.005476 20 H -0.000063 0.000126 -0.002830 0.004524 0.000001 -0.000150 21 H -0.000019 -0.000021 0.000830 -0.000107 0.000000 0.000018 22 H 0.000830 -0.000021 -0.000019 0.000000 -0.000107 -0.000161 23 H -0.002830 0.000126 -0.000063 0.000001 0.004524 -0.002316 19 20 21 22 23 1 C 0.001756 -0.000124 0.005372 -0.043099 0.372722 2 C 0.000955 0.006277 -0.044425 0.370510 -0.034673 3 C 0.004608 -0.034673 0.370510 -0.044425 0.006277 4 C -0.024775 0.372722 -0.043099 0.005372 -0.000124 5 C -0.005642 -0.034553 0.003147 -0.000127 0.004968 6 C 0.000271 0.004968 -0.000127 0.003147 -0.034553 7 H 0.000011 -0.000124 -0.000011 0.000454 -0.002220 8 H -0.000438 -0.000141 0.000017 -0.000160 -0.001828 9 H 0.000042 -0.002220 0.000454 -0.000011 -0.000124 10 H 0.004893 -0.001828 -0.000160 0.000017 -0.000141 11 C 0.346882 -0.042512 0.003275 -0.000147 0.005754 12 C -0.027234 0.005754 -0.000147 0.003275 -0.042512 13 C 0.003360 -0.000063 -0.000019 0.000830 -0.002830 14 O 0.001667 0.000126 -0.000021 -0.000021 0.000126 15 C -0.026202 -0.002830 0.000830 -0.000019 -0.000063 16 O -0.000823 0.004524 -0.000107 0.000000 0.000001 17 O -0.000043 0.000001 0.000000 -0.000107 0.004524 18 H -0.005476 -0.000150 0.000018 -0.000161 -0.002316 19 H 0.549585 -0.002316 -0.000161 0.000018 -0.000150 20 H -0.002316 0.579099 -0.005465 -0.000120 -0.000001 21 H -0.000161 -0.005465 0.568227 -0.006347 -0.000120 22 H 0.000018 -0.000120 -0.006347 0.568227 -0.005465 23 H -0.000150 -0.000001 -0.000120 -0.005465 0.579099 Mulliken charges: 1 1 C -0.128698 2 C -0.125023 3 C -0.125023 4 C -0.128698 5 C -0.270811 6 C -0.270811 7 H 0.154005 8 H 0.140668 9 H 0.154005 10 H 0.140668 11 C -0.225115 12 C -0.225115 13 C 0.630850 14 O -0.443200 15 C 0.630850 16 O -0.435495 17 O -0.435495 18 H 0.179213 19 H 0.179213 20 H 0.153649 21 H 0.148357 22 H 0.148357 23 H 0.153649 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024951 2 C 0.023334 3 C 0.023334 4 C 0.024951 5 C 0.023862 6 C 0.023862 11 C -0.045902 12 C -0.045902 13 C 0.630850 14 O -0.443200 15 C 0.630850 16 O -0.435495 17 O -0.435495 Electronic spatial extent (au): = 1859.8047 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4375 Y= 4.8095 Z= 0.0000 Tot= 5.0197 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.7939 YY= -82.8080 ZZ= -82.7044 XY= -2.1857 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.3082 YY= -4.7059 ZZ= -4.6023 XY= -2.1857 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6245 YYY= 5.9247 ZZZ= 0.0000 XYY= 5.4769 XXY= -7.8073 XXZ= 0.0000 XZZ= -0.5027 YZZ= 23.7223 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -330.8367 YYYY= -1266.7725 ZZZZ= -841.6110 XXXY= -1.3075 XXXZ= 0.0000 YYYX= -8.4039 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -262.3392 XXZZ= -174.9662 YYZZ= -381.7082 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.8247 N-N= 8.301680904516D+02 E-N=-3.087633154812D+03 KE= 6.072023380645D+02 Symmetry A' KE= 3.420337926284D+02 Symmetry A" KE= 2.651685454361D+02 B after Tr= 0.001616 -0.009162 -0.003523 Rot= 0.999999 -0.001385 0.000000 -0.000635 Ang= -0.17 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,5,B8,6,A7,1,D6,0 H,5,B9,6,A8,1,D7,0 C,4,B10,5,A9,6,D8,0 C,11,B11,4,A10,5,D9,0 C,12,B12,11,A11,4,D10,0 O,13,B13,12,A12,11,D11,0 C,11,B14,4,A13,5,D12,0 O,15,B15,11,A14,4,D13,0 O,13,B16,12,A15,11,D14,0 H,12,B17,11,A16,4,D15,0 H,11,B18,4,A17,5,D16,0 H,4,B19,5,A18,6,D17,0 H,3,B20,2,A19,1,D18,0 H,2,B21,3,A20,4,D19,0 H,1,B22,2,A21,3,D20,0 Variables: B1=1.51301477 B2=1.339252 B3=1.51301477 B4=1.55539355 B5=1.55539355 B6=1.09425765 B7=1.0967983 B8=1.09425765 B9=1.0967983 B10=1.55933682 B11=1.53929067 B12=1.52081489 B13=1.39035141 B14=1.52081489 B15=1.19757912 B16=1.19757912 B17=1.09594041 B18=1.09594041 B19=1.09270205 B20=1.08625241 B21=1.08625241 B22=1.09270205 A1=114.50423103 A2=114.50423103 A3=108.10860021 A4=108.10860021 A5=109.02391161 A6=109.50803068 A7=110.85524168 A8=110.96295583 A9=106.38903147 A10=109.77316633 A11=104.43601218 A12=109.83838347 A13=112.45282613 A14=128.62298617 A15=128.62298617 A16=112.93965349 A17=109.28595844 A18=111.50124532 A19=124.08566318 A20=124.08566318 A21=112.64746127 D1=0. D2=-57.67401934 D3=57.67401934 D4=66.78072193 D5=-176.51638515 D6=120.31810085 D7=-120.99003342 D8=-61.43810167 D9=61.62779534 D10=120.77225609 D11=0.83518089 D12=177.42634144 D13=59.949492 D14=-178.92010396 D15=-122.22641937 D16=-62.74677036 D17=178.99897702 D18=-179.86557838 D19=179.86557838 D20=-178.66467434 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C10H10O3\BESSELMAN\30-Apr-20 18\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C10H10O3 endo D-A product\\0,1\C,-0.0094891286,-0.0119214734,0.0269381877\C,-0.013013194 5,-0.0102188319,1.5399478943\C,1.2043159943,-0.0102188323,2.0982538728 \C,2.3486576776,-0.011921474,1.1084594987\C,2.1965056124,-1.2621074963 ,0.1956978891\C,0.781518794,-1.2621074959,-0.4532601803\H,0.2261229505 ,-2.1634843567,-0.176755162\H,0.8517980591,-1.2529191481,-1.5477659611 \H,2.3493086078,-2.1634843573,0.7970054747\H,2.9801296229,-1.252919148 6,-0.5716452476\C,2.1938428209,1.2317303098,0.1806158109\C,0.794686081 2,1.2317303101,-0.4610820798\C,0.1696937469,2.542002066,-0.0078156659\ O,1.0719158023,3.2472583746,0.7806549777\C,2.2580928503,2.5420020654,0 .9499907481\O,3.1509857122,2.970507554,1.6232820209\O,-0.9231075346,2. 970507555,-0.2452270379\H,0.8271593102,1.2347179452,-1.5565372121\H,3. 0028518618,1.2347179447,-0.5586952396\H,3.3264343215,0.0116226844,1.59 56927893\H,1.382626504,-0.0112168677,3.1697708605\H,-0.9414009524,-0.0 112168671,2.1038977712\H,-1.0166657792,0.0116226855,-0.3961913895\\Ver sion=EM64L-G09RevD.01\State=1-A'\HF=-612.75829\RMSD=2.866e-09\RMSF=4.5 16e-05\Dipole=0.2881884,-1.8499768,-0.6283653\Quadrupole=-1.6703544,-3 .234059,4.9044135,0.9622605,-3.8186186,-2.0981107\PG=CS [SG(O1),X(C10H 10O2)]\\@ READER, WHETHER YOU BE DILETTANTE OR PROFESSOR ... SHOW YOURSELF TO BE MORE HUMAN THAN CRITICAL, AND THEN YOUR PLEASURE WILL INCREASE. -- DOMENICO SCARLATTI (1738) Job cpu time: 0 days 0 hours 14 minutes 58.5 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 30 19:59:36 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/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=-5,116=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-13362/264458/Gau-15693.chk" ------------------------- C10H10O3 endo D-A product ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0081504249,-0.0119170434,0.0240192818 C,0,-0.0116744908,-0.0102144019,1.5370289884 C,0,1.205654698,-0.0102144023,2.0953349669 C,0,2.3499963813,-0.011917044,1.1055405928 C,0,2.197844316,-1.2621030663,0.1927789832 C,0,0.7828574977,-1.2621030659,-0.4561790862 H,0,0.2274616541,-2.1634799267,-0.179674068 H,0,0.8531367627,-1.2529147181,-1.550684867 H,0,2.3506473114,-2.1634799273,0.7940865688 H,0,2.9814683266,-1.2529147186,-0.5745641535 C,0,2.1951815246,1.2317347398,0.177696905 C,0,0.7960247848,1.2317347401,-0.4640009857 C,0,0.1710324506,2.542006496,-0.0107345718 O,0,1.073254506,3.2472628046,0.7777360718 C,0,2.259431554,2.5420064954,0.9470718422 O,0,3.1523244159,2.970511984,1.620363115 O,0,-0.9217688309,2.970511985,-0.2481459438 H,0,0.8284980139,1.2347223752,-1.559456118 H,0,3.0041905654,1.2347223747,-0.5616141455 H,0,3.3277730251,0.0116271144,1.5927738834 H,0,1.3839652077,-0.0112124377,3.1668519546 H,0,-0.9400622488,-0.0112124371,2.1009788653 H,0,-1.0153270755,0.0116271155,-0.3991102954 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.513 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5554 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5593 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.0927 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3393 calculate D2E/DX2 analytically ! ! R6 R(2,22) 1.0863 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.513 calculate D2E/DX2 analytically ! ! R8 R(3,21) 1.0863 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5554 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.5593 calculate D2E/DX2 analytically ! ! R11 R(4,20) 1.0927 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5567 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0943 calculate D2E/DX2 analytically ! ! R14 R(5,10) 1.0968 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.0943 calculate D2E/DX2 analytically ! ! R16 R(6,8) 1.0968 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.5393 calculate D2E/DX2 analytically ! ! R18 R(11,15) 1.5208 calculate D2E/DX2 analytically ! ! R19 R(11,19) 1.0959 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.5208 calculate D2E/DX2 analytically ! ! R21 R(12,18) 1.0959 calculate D2E/DX2 analytically ! ! R22 R(13,14) 1.3904 calculate D2E/DX2 analytically ! ! R23 R(13,17) 1.1976 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.3904 calculate D2E/DX2 analytically ! ! R25 R(15,16) 1.1976 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 108.1086 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 108.2564 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 112.6475 calculate D2E/DX2 analytically ! ! A4 A(6,1,12) 106.389 calculate D2E/DX2 analytically ! ! A5 A(6,1,23) 111.5012 calculate D2E/DX2 analytically ! ! A6 A(12,1,23) 109.6927 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.5042 calculate D2E/DX2 analytically ! ! A8 A(1,2,22) 121.41 calculate D2E/DX2 analytically ! ! A9 A(3,2,22) 124.0857 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 114.5042 calculate D2E/DX2 analytically ! ! A11 A(2,3,21) 124.0857 calculate D2E/DX2 analytically ! ! A12 A(4,3,21) 121.41 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 108.1086 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 108.2564 calculate D2E/DX2 analytically ! ! A15 A(3,4,20) 112.6475 calculate D2E/DX2 analytically ! ! A16 A(5,4,11) 106.389 calculate D2E/DX2 analytically ! ! A17 A(5,4,20) 111.5012 calculate D2E/DX2 analytically ! ! A18 A(11,4,20) 109.6927 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.4848 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 109.0239 calculate D2E/DX2 analytically ! ! A21 A(4,5,10) 109.508 calculate D2E/DX2 analytically ! ! A22 A(6,5,9) 110.8552 calculate D2E/DX2 analytically ! ! A23 A(6,5,10) 110.963 calculate D2E/DX2 analytically ! ! A24 A(9,5,10) 106.9527 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 109.4848 calculate D2E/DX2 analytically ! ! A26 A(1,6,7) 109.0239 calculate D2E/DX2 analytically ! ! A27 A(1,6,8) 109.508 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 110.8552 calculate D2E/DX2 analytically ! ! A29 A(5,6,8) 110.963 calculate D2E/DX2 analytically ! ! A30 A(7,6,8) 106.9527 calculate D2E/DX2 analytically ! ! A31 A(4,11,12) 109.7732 calculate D2E/DX2 analytically ! ! A32 A(4,11,15) 112.4528 calculate D2E/DX2 analytically ! ! A33 A(4,11,19) 109.286 calculate D2E/DX2 analytically ! ! A34 A(12,11,15) 104.436 calculate D2E/DX2 analytically ! ! A35 A(12,11,19) 112.9397 calculate D2E/DX2 analytically ! ! A36 A(15,11,19) 107.923 calculate D2E/DX2 analytically ! ! A37 A(1,12,11) 109.7732 calculate D2E/DX2 analytically ! ! A38 A(1,12,13) 112.4528 calculate D2E/DX2 analytically ! ! A39 A(1,12,18) 109.286 calculate D2E/DX2 analytically ! ! A40 A(11,12,13) 104.436 calculate D2E/DX2 analytically ! ! A41 A(11,12,18) 112.9397 calculate D2E/DX2 analytically ! ! A42 A(13,12,18) 107.923 calculate D2E/DX2 analytically ! ! A43 A(12,13,14) 109.8384 calculate D2E/DX2 analytically ! ! A44 A(12,13,17) 128.623 calculate D2E/DX2 analytically ! ! A45 A(14,13,17) 121.5382 calculate D2E/DX2 analytically ! ! A46 A(13,14,15) 111.4315 calculate D2E/DX2 analytically ! ! A47 A(11,15,14) 109.8384 calculate D2E/DX2 analytically ! ! A48 A(11,15,16) 128.623 calculate D2E/DX2 analytically ! ! A49 A(14,15,16) 121.5382 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 57.674 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,22) -122.1955 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -57.1903 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,22) 122.9402 calculate D2E/DX2 analytically ! ! D5 D(23,1,2,3) -178.6647 calculate D2E/DX2 analytically ! ! D6 D(23,1,2,22) 1.4658 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -54.6487 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 66.7807 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,8) -176.5164 calculate D2E/DX2 analytically ! ! D10 D(12,1,6,5) 61.4381 calculate D2E/DX2 analytically ! ! D11 D(12,1,6,7) -177.1325 calculate D2E/DX2 analytically ! ! D12 D(12,1,6,8) -60.4296 calculate D2E/DX2 analytically ! ! D13 D(23,1,6,5) -178.999 calculate D2E/DX2 analytically ! ! D14 D(23,1,6,7) -57.5696 calculate D2E/DX2 analytically ! ! D15 D(23,1,6,8) 59.1333 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,11) 54.3596 calculate D2E/DX2 analytically ! ! D17 D(2,1,12,13) -61.4389 calculate D2E/DX2 analytically ! ! D18 D(2,1,12,18) 178.7342 calculate D2E/DX2 analytically ! ! D19 D(6,1,12,11) -61.6278 calculate D2E/DX2 analytically ! ! D20 D(6,1,12,13) -177.4263 calculate D2E/DX2 analytically ! ! D21 D(6,1,12,18) 62.7468 calculate D2E/DX2 analytically ! ! D22 D(23,1,12,11) 177.639 calculate D2E/DX2 analytically ! ! D23 D(23,1,12,13) 61.8405 calculate D2E/DX2 analytically ! ! D24 D(23,1,12,18) -57.9864 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,21) -179.8656 calculate D2E/DX2 analytically ! ! D27 D(22,2,3,4) 179.8656 calculate D2E/DX2 analytically ! ! D28 D(22,2,3,21) 0.0 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -57.674 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,11) 57.1903 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,20) 178.6647 calculate D2E/DX2 analytically ! ! D32 D(21,3,4,5) 122.1955 calculate D2E/DX2 analytically ! ! D33 D(21,3,4,11) -122.9402 calculate D2E/DX2 analytically ! ! D34 D(21,3,4,20) -1.4658 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 54.6487 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,9) -66.7807 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,10) 176.5164 calculate D2E/DX2 analytically ! ! D38 D(11,4,5,6) -61.4381 calculate D2E/DX2 analytically ! ! D39 D(11,4,5,9) 177.1325 calculate D2E/DX2 analytically ! ! D40 D(11,4,5,10) 60.4296 calculate D2E/DX2 analytically ! ! D41 D(20,4,5,6) 178.999 calculate D2E/DX2 analytically ! ! D42 D(20,4,5,9) 57.5696 calculate D2E/DX2 analytically ! ! D43 D(20,4,5,10) -59.1333 calculate D2E/DX2 analytically ! ! D44 D(3,4,11,12) -54.3596 calculate D2E/DX2 analytically ! ! D45 D(3,4,11,15) 61.4389 calculate D2E/DX2 analytically ! ! D46 D(3,4,11,19) -178.7342 calculate D2E/DX2 analytically ! ! D47 D(5,4,11,12) 61.6278 calculate D2E/DX2 analytically ! ! D48 D(5,4,11,15) 177.4263 calculate D2E/DX2 analytically ! ! D49 D(5,4,11,19) -62.7468 calculate D2E/DX2 analytically ! ! D50 D(20,4,11,12) -177.639 calculate D2E/DX2 analytically ! ! D51 D(20,4,11,15) -61.8405 calculate D2E/DX2 analytically ! ! D52 D(20,4,11,19) 57.9864 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,7) -120.3181 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,8) 120.99 calculate D2E/DX2 analytically ! ! D56 D(9,5,6,1) 120.3181 calculate D2E/DX2 analytically ! ! D57 D(9,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D58 D(9,5,6,8) -118.6919 calculate D2E/DX2 analytically ! ! D59 D(10,5,6,1) -120.99 calculate D2E/DX2 analytically ! ! D60 D(10,5,6,7) 118.6919 calculate D2E/DX2 analytically ! ! D61 D(10,5,6,8) 0.0 calculate D2E/DX2 analytically ! ! D62 D(4,11,12,1) 0.0 calculate D2E/DX2 analytically ! ! D63 D(4,11,12,13) 120.7723 calculate D2E/DX2 analytically ! ! D64 D(4,11,12,18) -122.2264 calculate D2E/DX2 analytically ! ! D65 D(15,11,12,1) -120.7723 calculate D2E/DX2 analytically ! ! D66 D(15,11,12,13) 0.0 calculate D2E/DX2 analytically ! ! D67 D(15,11,12,18) 117.0013 calculate D2E/DX2 analytically ! ! D68 D(19,11,12,1) 122.2264 calculate D2E/DX2 analytically ! ! D69 D(19,11,12,13) -117.0013 calculate D2E/DX2 analytically ! ! D70 D(19,11,12,18) 0.0 calculate D2E/DX2 analytically ! ! D71 D(4,11,15,14) -119.8058 calculate D2E/DX2 analytically ! ! D72 D(4,11,15,16) 59.9495 calculate D2E/DX2 analytically ! ! D73 D(12,11,15,14) -0.8352 calculate D2E/DX2 analytically ! ! D74 D(12,11,15,16) 178.9201 calculate D2E/DX2 analytically ! ! D75 D(19,11,15,14) 119.5796 calculate D2E/DX2 analytically ! ! D76 D(19,11,15,16) -60.6651 calculate D2E/DX2 analytically ! ! D77 D(1,12,13,14) 119.8058 calculate D2E/DX2 analytically ! ! D78 D(1,12,13,17) -59.9495 calculate D2E/DX2 analytically ! ! D79 D(11,12,13,14) 0.8352 calculate D2E/DX2 analytically ! ! D80 D(11,12,13,17) -178.9201 calculate D2E/DX2 analytically ! ! D81 D(18,12,13,14) -119.5796 calculate D2E/DX2 analytically ! ! D82 D(18,12,13,17) 60.6651 calculate D2E/DX2 analytically ! ! D83 D(12,13,14,15) -1.4359 calculate D2E/DX2 analytically ! ! D84 D(17,13,14,15) 178.3397 calculate D2E/DX2 analytically ! ! D85 D(13,14,15,11) 1.4359 calculate D2E/DX2 analytically ! ! D86 D(13,14,15,16) -178.3397 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 -0.008150 -0.011917 0.024019 2 6 0 -0.011674 -0.010214 1.537029 3 6 0 1.205655 -0.010214 2.095335 4 6 0 2.349996 -0.011917 1.105541 5 6 0 2.197844 -1.262103 0.192779 6 6 0 0.782857 -1.262103 -0.456179 7 1 0 0.227462 -2.163480 -0.179674 8 1 0 0.853137 -1.252915 -1.550685 9 1 0 2.350647 -2.163480 0.794087 10 1 0 2.981468 -1.252915 -0.574564 11 6 0 2.195182 1.231735 0.177697 12 6 0 0.796025 1.231735 -0.464001 13 6 0 0.171032 2.542006 -0.010735 14 8 0 1.073255 3.247263 0.777736 15 6 0 2.259432 2.542006 0.947072 16 8 0 3.152324 2.970512 1.620363 17 8 0 -0.921769 2.970512 -0.248146 18 1 0 0.828498 1.234722 -1.559456 19 1 0 3.004191 1.234722 -0.561614 20 1 0 3.327773 0.011627 1.592774 21 1 0 1.383965 -0.011212 3.166852 22 1 0 -0.940062 -0.011212 2.100979 23 1 0 -1.015327 0.011627 -0.399110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513015 0.000000 3 C 2.400765 1.339252 0.000000 4 C 2.594329 2.400765 1.513015 0.000000 5 C 2.541232 2.873362 2.484227 1.555394 0.000000 6 C 1.555394 2.484227 2.873362 2.541232 1.556706 7 H 2.173989 2.764201 3.281628 3.284228 2.198547 8 H 2.182105 3.438921 3.868079 3.291838 2.201815 9 H 3.284228 3.281628 2.764201 2.173989 1.094258 10 H 3.291838 3.868079 3.438921 2.182105 1.096798 11 C 2.534750 2.874097 2.489766 1.559337 2.493885 12 C 1.559337 2.489766 2.874097 2.534750 2.935249 13 C 2.560437 2.990449 3.466959 3.537864 4.315163 14 O 3.515648 3.516355 3.516355 3.515648 4.684150 15 C 3.537864 3.466959 2.990449 2.560437 3.878660 16 O 4.629449 4.347708 3.591636 3.131079 4.567719 17 O 3.131079 3.591636 4.347708 4.629449 5.276498 18 H 2.182083 3.441508 3.879383 3.312291 3.343587 19 H 3.312291 3.879383 3.441508 2.182083 2.730099 20 H 3.686452 3.339984 2.180924 1.092702 2.204340 21 H 3.437351 2.145725 1.086252 2.276449 3.327497 22 H 2.276449 1.086252 2.145725 3.437351 3.879744 23 H 1.092702 2.180924 3.339984 3.686452 3.506735 6 7 8 9 10 6 C 0.000000 7 H 1.094258 0.000000 8 H 1.096798 1.760758 0.000000 9 H 2.198547 2.335835 2.927391 0.000000 10 H 2.201815 2.927391 2.341497 1.760758 0.000000 11 C 2.935249 3.940446 3.310872 3.454213 2.712495 12 C 2.493885 3.454213 2.712495 3.940446 3.310872 13 C 3.878660 4.708856 4.151884 5.247862 4.755826 14 O 4.684150 5.559509 5.071646 5.559509 5.071646 15 C 4.315163 5.247862 4.755826 4.708856 4.151884 16 O 5.276498 6.176798 5.760134 5.261491 4.762797 17 O 4.567719 5.261491 4.762797 6.176798 5.760134 18 H 2.730099 3.716561 2.487775 4.404984 3.434186 19 H 3.343587 4.404984 3.434186 3.716561 2.487775 20 H 3.506735 4.181458 4.195739 2.514710 2.533051 21 H 3.879744 4.143548 4.907011 3.346154 4.253473 22 H 3.327497 3.346154 4.253473 4.143548 4.907011 23 H 2.204340 2.514710 2.533051 4.181458 4.195739 11 12 13 14 15 11 C 0.000000 12 C 1.539291 0.000000 13 C 2.418574 1.520815 0.000000 14 O 2.383510 2.383510 1.390351 0.000000 15 C 1.520815 2.418574 2.297565 1.390351 0.000000 16 O 2.453723 3.594450 3.425230 2.260341 1.197579 17 O 3.594450 2.453723 1.197579 2.260341 3.425230 18 H 2.210324 1.095940 2.130679 3.093977 3.168477 19 H 1.095940 2.210324 3.168477 3.093977 2.130679 20 H 2.184919 3.482633 4.351904 4.026969 2.821543 21 H 3.337370 3.882484 4.252904 4.052416 3.494681 22 H 3.882484 3.337370 3.494681 4.052416 4.252904 23 H 3.482633 2.184919 2.821543 4.026969 4.351904 16 17 18 19 20 16 O 0.000000 17 O 4.482138 0.000000 18 H 4.303996 2.792120 0.000000 19 H 2.792120 4.303996 2.393601 0.000000 20 H 2.964210 5.495688 4.204627 2.498411 0.000000 21 H 3.795972 5.086187 4.919236 4.251934 2.501326 22 H 5.086187 3.795972 4.251934 4.919236 4.298047 23 H 5.495688 2.964210 2.498411 4.204627 4.778088 21 22 23 21 H 0.000000 22 H 2.556793 0.000000 23 H 4.298047 2.501326 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096840 1.061191 1.297165 2 6 0 -1.470358 0.967070 0.669626 3 6 0 -1.470358 0.967070 -0.669626 4 6 0 -0.096840 1.061191 -1.297165 5 6 0 0.583741 2.359996 -0.778353 6 6 0 0.583741 2.359996 0.778353 7 1 0 0.041454 3.226924 1.167918 8 1 0 1.606210 2.419581 1.170748 9 1 0 0.041454 3.226924 -1.167918 10 1 0 1.606210 2.419581 -1.170748 11 6 0 0.763726 -0.127371 -0.769645 12 6 0 0.763726 -0.127371 0.769645 13 6 0 0.180656 -1.479836 1.148782 14 8 0 -0.111804 -2.206364 0.000000 15 6 0 0.180656 -1.479836 -1.148782 16 8 0 -0.029805 -1.923470 -2.241069 17 8 0 -0.029805 -1.923470 2.241069 18 1 0 1.770915 -0.062598 1.196801 19 1 0 1.770915 -0.062598 -1.196801 20 1 0 -0.130442 1.035333 -2.389044 21 1 0 -2.368030 0.907672 -1.278396 22 1 0 -2.368030 0.907672 1.278396 23 1 0 -0.130442 1.035333 2.389044 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2841535 0.8931763 0.6622305 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.1680904516 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+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= 215 RedAO= T EigKep= 5.97D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 Initial guess from the checkpoint file: "/scratch/webmo-13362/264458/Gau-15693.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (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") 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(RB3LYP) = -612.758289993 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 3 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. 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=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 2.02D-14 2.56D-09 XBig12= 1.10D+02 5.12D+00. AX will form 39 AO Fock derivatives at one time. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 39 vectors produced by pass 1 Test12= 2.02D-14 2.56D-09 XBig12= 2.84D+01 1.14D+00. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 39 vectors produced by pass 2 Test12= 2.02D-14 2.56D-09 XBig12= 1.08D+00 1.59D-01. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 39 vectors produced by pass 3 Test12= 2.02D-14 2.56D-09 XBig12= 1.23D-02 2.90D-02. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 39 vectors produced by pass 4 Test12= 2.02D-14 2.56D-09 XBig12= 5.85D-05 1.69D-03. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 39 vectors produced by pass 5 Test12= 2.02D-14 2.56D-09 XBig12= 1.41D-07 5.01D-05. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 21 vectors produced by pass 6 Test12= 2.02D-14 2.56D-09 XBig12= 2.13D-10 1.35D-06. 3 vectors produced by pass 7 Test12= 2.02D-14 2.56D-09 XBig12= 3.07D-13 5.07D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 258 with 39 vectors. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. Isotropic polarizability for W= 0.000000 95.91 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') 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.21863 -19.15855 -19.15854 -10.33440 -10.33438 Alpha occ. eigenvalues -- -10.22855 -10.22834 -10.21957 -10.21954 -10.20463 Alpha occ. eigenvalues -- -10.20445 -10.20024 -10.19940 -1.13684 -1.07134 Alpha occ. eigenvalues -- -1.03266 -0.89526 -0.79563 -0.78219 -0.76074 Alpha occ. eigenvalues -- -0.68874 -0.63580 -0.63420 -0.61007 -0.57178 Alpha occ. eigenvalues -- -0.54238 -0.51461 -0.50368 -0.48150 -0.46735 Alpha occ. eigenvalues -- -0.46281 -0.43891 -0.43652 -0.43347 -0.42074 Alpha occ. eigenvalues -- -0.41076 -0.40692 -0.39652 -0.37626 -0.37393 Alpha occ. eigenvalues -- -0.34238 -0.33599 -0.32730 -0.31770 -0.30080 Alpha occ. eigenvalues -- -0.27501 -0.26688 Alpha virt. eigenvalues -- -0.02560 -0.00594 -0.00213 0.06353 0.09580 Alpha virt. eigenvalues -- 0.10798 0.12213 0.12774 0.14500 0.14985 Alpha virt. eigenvalues -- 0.15139 0.16189 0.16725 0.17641 0.18463 Alpha virt. eigenvalues -- 0.19496 0.20694 0.21199 0.22588 0.24759 Alpha virt. eigenvalues -- 0.26468 0.26923 0.31848 0.32125 0.34136 Alpha virt. eigenvalues -- 0.37672 0.40316 0.40982 0.43946 0.47278 Alpha virt. eigenvalues -- 0.49228 0.51613 0.54388 0.54932 0.55522 Alpha virt. eigenvalues -- 0.57422 0.59238 0.59728 0.60804 0.61593 Alpha virt. eigenvalues -- 0.61903 0.65362 0.65420 0.65687 0.67677 Alpha virt. eigenvalues -- 0.68375 0.71093 0.72637 0.72683 0.77115 Alpha virt. eigenvalues -- 0.78409 0.79632 0.81193 0.81530 0.83178 Alpha virt. eigenvalues -- 0.83270 0.83635 0.84132 0.85959 0.86012 Alpha virt. eigenvalues -- 0.86836 0.87093 0.90228 0.92201 0.93311 Alpha virt. eigenvalues -- 0.93732 0.95988 0.96657 0.98312 0.99685 Alpha virt. eigenvalues -- 1.00711 1.03831 1.05288 1.08857 1.09467 Alpha virt. eigenvalues -- 1.15508 1.18943 1.19136 1.22726 1.24553 Alpha virt. eigenvalues -- 1.26221 1.33457 1.33844 1.39559 1.40181 Alpha virt. eigenvalues -- 1.42823 1.50636 1.53343 1.54955 1.60568 Alpha virt. eigenvalues -- 1.63220 1.64005 1.67563 1.68950 1.70049 Alpha virt. eigenvalues -- 1.71033 1.71605 1.72602 1.74027 1.74539 Alpha virt. eigenvalues -- 1.76095 1.78012 1.79771 1.80182 1.82496 Alpha virt. eigenvalues -- 1.84845 1.86181 1.87322 1.90043 1.90871 Alpha virt. eigenvalues -- 1.93899 1.96298 1.98095 1.98454 1.98983 Alpha virt. eigenvalues -- 2.01818 2.02797 2.05567 2.08305 2.10845 Alpha virt. eigenvalues -- 2.12830 2.15281 2.22652 2.24266 2.24369 Alpha virt. eigenvalues -- 2.27140 2.27296 2.35809 2.37479 2.40711 Alpha virt. eigenvalues -- 2.42216 2.43186 2.43851 2.46555 2.49499 Alpha virt. eigenvalues -- 2.52521 2.55816 2.61064 2.61480 2.63911 Alpha virt. eigenvalues -- 2.64663 2.68867 2.70889 2.70991 2.73568 Alpha virt. eigenvalues -- 2.74926 2.81117 2.81359 2.85074 2.87283 Alpha virt. eigenvalues -- 2.93675 2.98162 3.00546 3.14347 3.22831 Alpha virt. eigenvalues -- 4.01568 4.08061 4.13603 4.20164 4.28862 Alpha virt. eigenvalues -- 4.37328 4.43861 4.43926 4.54884 4.59470 Alpha virt. eigenvalues -- 4.60463 4.88952 4.94496 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928554 0.386717 -0.049134 -0.002052 -0.037337 0.370132 2 C 0.386717 4.953989 0.660281 -0.049134 -0.029240 -0.037970 3 C -0.049134 0.660281 4.953989 0.386717 -0.037970 -0.029240 4 C -0.002052 -0.049134 0.386717 4.928554 0.370132 -0.037337 5 C -0.037337 -0.029240 -0.037970 0.370132 5.075314 0.351025 6 C 0.370132 -0.037970 -0.029240 -0.037337 0.351025 5.075314 7 H -0.030727 -0.003731 0.001975 0.001292 -0.029848 0.371597 8 H -0.034421 0.004975 0.000901 0.001057 -0.032376 0.362642 9 H 0.001292 0.001975 -0.003731 -0.030727 0.371597 -0.029848 10 H 0.001057 0.000901 0.004975 -0.034421 0.362642 -0.032376 11 C -0.035863 -0.031784 -0.035878 0.343045 -0.041338 -0.023828 12 C 0.343045 -0.035878 -0.031784 -0.035863 -0.023828 -0.041338 13 C -0.026498 -0.000091 0.001969 0.000981 -0.000037 0.004052 14 O 0.000165 -0.000177 -0.000177 0.000165 -0.000095 -0.000095 15 C 0.000981 0.001969 -0.000091 -0.026498 0.004052 -0.000037 16 O -0.000019 -0.000037 -0.000994 0.000957 0.000058 -0.000004 17 O 0.000957 -0.000994 -0.000037 -0.000019 -0.000004 0.000058 18 H -0.024775 0.004608 0.000955 0.001756 0.000271 -0.005642 19 H 0.001756 0.000955 0.004608 -0.024775 -0.005642 0.000271 20 H -0.000124 0.006277 -0.034673 0.372722 -0.034553 0.004968 21 H 0.005372 -0.044425 0.370510 -0.043099 0.003147 -0.000127 22 H -0.043099 0.370510 -0.044425 0.005372 -0.000127 0.003147 23 H 0.372722 -0.034673 0.006277 -0.000124 0.004968 -0.034553 7 8 9 10 11 12 1 C -0.030727 -0.034421 0.001292 0.001057 -0.035863 0.343045 2 C -0.003731 0.004975 0.001975 0.000901 -0.031784 -0.035878 3 C 0.001975 0.000901 -0.003731 0.004975 -0.035878 -0.031784 4 C 0.001292 0.001057 -0.030727 -0.034421 0.343045 -0.035863 5 C -0.029848 -0.032376 0.371597 0.362642 -0.041338 -0.023828 6 C 0.371597 0.362642 -0.029848 -0.032376 -0.023828 -0.041338 7 H 0.572877 -0.035079 -0.009704 0.004099 0.000343 0.004845 8 H -0.035079 0.597769 0.004099 -0.008288 0.001311 -0.005682 9 H -0.009704 0.004099 0.572877 -0.035079 0.004845 0.000343 10 H 0.004099 -0.008288 -0.035079 0.597769 -0.005682 0.001311 11 C 0.000343 0.001311 0.004845 -0.005682 5.434793 0.243285 12 C 0.004845 -0.005682 0.000343 0.001311 0.243285 5.434793 13 C -0.000107 0.000096 0.000009 -0.000015 -0.041766 0.293251 14 O 0.000001 0.000001 0.000001 0.000001 -0.092882 -0.092882 15 C 0.000009 -0.000015 -0.000107 0.000096 0.293251 -0.041766 16 O 0.000000 0.000000 0.000000 0.000000 -0.076055 0.003298 17 O 0.000000 0.000000 0.000000 0.000000 0.003298 -0.076055 18 H 0.000042 0.004893 0.000011 -0.000438 -0.027234 0.346882 19 H 0.000011 -0.000438 0.000042 0.004893 0.346882 -0.027234 20 H -0.000124 -0.000141 -0.002220 -0.001828 -0.042512 0.005754 21 H -0.000011 0.000017 0.000454 -0.000160 0.003275 -0.000147 22 H 0.000454 -0.000160 -0.000011 0.000017 -0.000147 0.003275 23 H -0.002220 -0.001828 -0.000124 -0.000141 0.005754 -0.042512 13 14 15 16 17 18 1 C -0.026498 0.000165 0.000981 -0.000019 0.000957 -0.024775 2 C -0.000091 -0.000177 0.001969 -0.000037 -0.000994 0.004608 3 C 0.001969 -0.000177 -0.000091 -0.000994 -0.000037 0.000955 4 C 0.000981 0.000165 -0.026498 0.000957 -0.000019 0.001756 5 C -0.000037 -0.000095 0.004052 0.000058 -0.000004 0.000271 6 C 0.004052 -0.000095 -0.000037 -0.000004 0.000058 -0.005642 7 H -0.000107 0.000001 0.000009 0.000000 0.000000 0.000042 8 H 0.000096 0.000001 -0.000015 0.000000 0.000000 0.004893 9 H 0.000009 0.000001 -0.000107 0.000000 0.000000 0.000011 10 H -0.000015 0.000001 0.000096 0.000000 0.000000 -0.000438 11 C -0.041766 -0.092882 0.293251 -0.076055 0.003298 -0.027234 12 C 0.293251 -0.092882 -0.041766 0.003298 -0.076055 0.346882 13 C 4.354674 0.218452 -0.018455 -0.000100 0.607660 -0.026202 14 O 0.218452 8.318838 0.218452 -0.065056 -0.065056 0.001667 15 C -0.018455 0.218452 4.354674 0.607660 -0.000100 0.003360 16 O -0.000100 -0.065056 0.607660 7.962266 -0.000029 -0.000043 17 O 0.607660 -0.065056 -0.000100 -0.000029 7.962266 -0.000823 18 H -0.026202 0.001667 0.003360 -0.000043 -0.000823 0.549585 19 H 0.003360 0.001667 -0.026202 -0.000823 -0.000043 -0.005476 20 H -0.000063 0.000126 -0.002830 0.004524 0.000001 -0.000150 21 H -0.000019 -0.000021 0.000830 -0.000107 0.000000 0.000018 22 H 0.000830 -0.000021 -0.000019 0.000000 -0.000107 -0.000161 23 H -0.002830 0.000126 -0.000063 0.000001 0.004524 -0.002316 19 20 21 22 23 1 C 0.001756 -0.000124 0.005372 -0.043099 0.372722 2 C 0.000955 0.006277 -0.044425 0.370510 -0.034673 3 C 0.004608 -0.034673 0.370510 -0.044425 0.006277 4 C -0.024775 0.372722 -0.043099 0.005372 -0.000124 5 C -0.005642 -0.034553 0.003147 -0.000127 0.004968 6 C 0.000271 0.004968 -0.000127 0.003147 -0.034553 7 H 0.000011 -0.000124 -0.000011 0.000454 -0.002220 8 H -0.000438 -0.000141 0.000017 -0.000160 -0.001828 9 H 0.000042 -0.002220 0.000454 -0.000011 -0.000124 10 H 0.004893 -0.001828 -0.000160 0.000017 -0.000141 11 C 0.346882 -0.042512 0.003275 -0.000147 0.005754 12 C -0.027234 0.005754 -0.000147 0.003275 -0.042512 13 C 0.003360 -0.000063 -0.000019 0.000830 -0.002830 14 O 0.001667 0.000126 -0.000021 -0.000021 0.000126 15 C -0.026202 -0.002830 0.000830 -0.000019 -0.000063 16 O -0.000823 0.004524 -0.000107 0.000000 0.000001 17 O -0.000043 0.000001 0.000000 -0.000107 0.004524 18 H -0.005476 -0.000150 0.000018 -0.000161 -0.002316 19 H 0.549585 -0.002316 -0.000161 0.000018 -0.000150 20 H -0.002316 0.579099 -0.005465 -0.000120 -0.000001 21 H -0.000161 -0.005465 0.568227 -0.006347 -0.000120 22 H 0.000018 -0.000120 -0.006347 0.568227 -0.005465 23 H -0.000150 -0.000001 -0.000120 -0.005465 0.579099 Mulliken charges: 1 1 C -0.128699 2 C -0.125023 3 C -0.125023 4 C -0.128699 5 C -0.270811 6 C -0.270811 7 H 0.154005 8 H 0.140668 9 H 0.154005 10 H 0.140668 11 C -0.225115 12 C -0.225115 13 C 0.630850 14 O -0.443200 15 C 0.630850 16 O -0.435495 17 O -0.435495 18 H 0.179213 19 H 0.179213 20 H 0.153649 21 H 0.148357 22 H 0.148357 23 H 0.153649 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024951 2 C 0.023334 3 C 0.023334 4 C 0.024951 5 C 0.023862 6 C 0.023862 11 C -0.045902 12 C -0.045902 13 C 0.630850 14 O -0.443200 15 C 0.630850 16 O -0.435495 17 O -0.435495 APT charges: 1 1 C 0.127541 2 C -0.044334 3 C -0.044334 4 C 0.127541 5 C 0.092558 6 C 0.092558 7 H -0.036140 8 H -0.039177 9 H -0.036140 10 H -0.039177 11 C -0.075247 12 C -0.075247 13 C 1.114177 14 O -0.878912 15 C 1.114177 16 O -0.695265 17 O -0.695265 18 H -0.007460 19 H -0.007460 20 H -0.024462 21 H 0.027265 22 H 0.027265 23 H -0.024462 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.103079 2 C -0.017069 3 C -0.017069 4 C 0.103079 5 C 0.017241 6 C 0.017241 11 C -0.082707 12 C -0.082707 13 C 1.114177 14 O -0.878912 15 C 1.114177 16 O -0.695265 17 O -0.695265 Electronic spatial extent (au): = 1859.8047 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4375 Y= 4.8095 Z= 0.0000 Tot= 5.0197 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.7939 YY= -82.8080 ZZ= -82.7044 XY= -2.1857 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.3082 YY= -4.7059 ZZ= -4.6023 XY= -2.1857 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6245 YYY= 5.9247 ZZZ= 0.0000 XYY= 5.4769 XXY= -7.8073 XXZ= 0.0000 XZZ= -0.5027 YZZ= 23.7223 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -330.8367 YYYY= -1266.7724 ZZZZ= -841.6109 XXXY= -1.3075 XXXZ= 0.0000 YYYX= -8.4039 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -262.3392 XXZZ= -174.9662 YYZZ= -381.7082 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.8247 N-N= 8.301680904516D+02 E-N=-3.087633160662D+03 KE= 6.072023398848D+02 Symmetry A' KE= 3.420337935217D+02 Symmetry A" KE= 2.651685463632D+02 Exact polarizability: 82.899 3.091 93.821 0.000 0.000 111.004 Approx polarizability: 126.746 5.125 127.916 0.000 0.000 190.695 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=1 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 --- -19.8943 -12.0199 0.0004 0.0008 0.0009 10.0194 Low frequencies --- 56.8502 139.8143 157.3352 Diagonal vibrational polarizability: 8.0519040 12.2600768 18.1330841 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 -- 56.7997 139.8035 157.3352 Red. masses -- 5.2178 13.1576 5.9389 Frc consts -- 0.0099 0.1515 0.0866 IR Inten -- 0.1891 5.1495 1.7800 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.04 0.04 0.06 -0.03 0.00 -0.09 0.06 0.00 2 6 0.07 0.04 0.19 0.06 -0.14 0.00 -0.10 0.25 0.00 3 6 -0.07 -0.04 0.19 0.06 -0.14 0.00 -0.10 0.25 0.00 4 6 -0.13 -0.04 0.04 0.06 -0.03 0.00 -0.09 0.06 0.00 5 6 -0.12 0.00 -0.07 -0.03 0.01 0.00 0.08 -0.02 0.00 6 6 0.12 0.00 -0.07 -0.03 0.01 0.00 0.08 -0.02 0.00 7 1 0.24 0.03 0.02 -0.09 -0.03 0.00 0.20 0.05 0.00 8 1 0.19 -0.07 -0.23 -0.04 0.08 0.00 0.09 -0.16 0.00 9 1 -0.24 -0.03 0.02 -0.09 -0.03 0.00 0.20 0.05 0.00 10 1 -0.19 0.07 -0.23 -0.04 0.08 0.00 0.09 -0.16 0.00 11 6 -0.02 0.02 -0.02 0.08 0.00 0.00 -0.16 0.01 0.00 12 6 0.02 -0.02 -0.02 0.08 0.00 0.00 -0.16 0.01 0.00 13 6 -0.10 0.03 -0.04 0.04 0.02 0.00 0.02 -0.07 0.00 14 8 0.00 0.00 -0.05 0.52 -0.18 0.00 0.30 -0.19 0.00 15 6 0.10 -0.03 -0.04 0.04 0.02 0.00 0.02 -0.07 0.00 16 8 0.25 -0.07 -0.05 -0.42 0.21 0.01 0.04 -0.10 0.00 17 8 -0.25 0.07 -0.05 -0.42 0.21 -0.01 0.04 -0.10 0.00 18 1 0.04 -0.12 -0.05 0.09 -0.01 0.00 -0.15 0.04 -0.04 19 1 -0.04 0.12 -0.05 0.09 -0.01 0.00 -0.15 0.04 0.04 20 1 -0.24 -0.07 0.04 0.05 -0.04 0.00 -0.09 0.07 0.00 21 1 -0.13 -0.07 0.28 0.07 -0.23 0.00 -0.11 0.42 0.00 22 1 0.13 0.07 0.28 0.07 -0.23 0.00 -0.11 0.42 0.00 23 1 0.24 0.07 0.04 0.05 -0.04 0.00 -0.09 0.07 0.00 4 5 6 A" A" A' Frequencies -- 184.0071 237.8181 317.4116 Red. masses -- 3.8314 2.0351 4.1819 Frc consts -- 0.0764 0.0678 0.2482 IR Inten -- 0.7928 1.3503 3.7301 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.01 0.03 0.04 0.02 0.10 0.06 0.00 2 6 0.01 -0.08 0.03 0.01 0.00 0.07 0.10 0.06 0.00 3 6 -0.01 0.08 0.03 -0.01 0.00 0.07 0.10 0.06 0.00 4 6 -0.02 0.08 0.01 -0.03 -0.04 0.02 0.10 0.06 0.00 5 6 0.11 -0.01 0.13 0.12 -0.10 -0.07 -0.11 0.19 0.00 6 6 -0.11 0.01 0.13 -0.12 0.10 -0.07 -0.11 0.19 0.00 7 1 -0.33 -0.08 0.04 -0.39 0.02 -0.27 -0.33 0.05 0.00 8 1 -0.18 0.20 0.28 -0.20 0.39 0.09 -0.13 0.44 0.01 9 1 0.33 0.08 0.04 0.39 -0.02 -0.27 -0.33 0.05 0.00 10 1 0.18 -0.20 0.28 0.20 -0.39 0.09 -0.13 0.44 -0.01 11 6 -0.06 -0.01 -0.13 0.00 -0.01 0.03 0.04 -0.02 -0.01 12 6 0.06 0.01 -0.13 0.00 0.01 0.03 0.04 -0.02 0.01 13 6 0.04 0.06 -0.05 -0.01 -0.02 0.00 -0.03 -0.06 0.00 14 8 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 -0.02 0.00 15 6 -0.04 -0.06 -0.05 0.01 0.02 0.00 -0.03 -0.06 0.00 16 8 0.03 -0.20 0.00 0.01 0.07 -0.02 -0.06 -0.20 0.06 17 8 -0.03 0.20 0.00 -0.01 -0.07 -0.02 -0.06 -0.20 -0.06 18 1 0.09 0.02 -0.20 0.01 -0.02 0.02 0.05 -0.09 -0.01 19 1 -0.09 -0.02 -0.20 -0.01 0.02 0.02 0.05 -0.09 0.01 20 1 -0.05 0.22 0.00 -0.07 -0.10 0.02 0.10 0.07 0.00 21 1 -0.03 0.14 0.04 -0.03 -0.01 0.10 0.10 0.10 0.01 22 1 0.03 -0.14 0.04 0.03 0.01 0.10 0.10 0.10 -0.01 23 1 0.05 -0.22 0.00 0.07 0.10 0.02 0.10 0.07 0.00 7 8 9 A' A" A' Frequencies -- 376.2863 385.1429 438.9961 Red. masses -- 2.6767 5.0281 6.5248 Frc consts -- 0.2233 0.4394 0.7409 IR Inten -- 1.2404 0.7241 9.7371 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.11 0.00 -0.07 0.14 0.07 -0.07 -0.07 0.00 2 6 0.01 0.13 0.00 -0.06 0.25 0.05 -0.09 0.05 0.00 3 6 0.01 0.13 0.00 0.06 -0.25 0.05 -0.09 0.05 0.00 4 6 0.02 -0.11 0.00 0.07 -0.14 0.07 -0.07 -0.07 0.00 5 6 -0.11 -0.05 0.00 -0.01 -0.09 0.12 0.00 -0.13 0.00 6 6 -0.11 -0.05 0.00 0.01 0.09 0.12 0.00 -0.13 0.00 7 1 -0.25 -0.13 0.00 0.07 0.15 0.05 0.11 -0.06 0.00 8 1 -0.12 0.12 0.00 0.01 0.04 0.12 0.01 -0.25 -0.01 9 1 -0.25 -0.13 0.00 -0.07 -0.15 0.05 0.11 -0.06 0.00 10 1 -0.12 0.12 0.00 -0.01 -0.04 0.12 0.01 -0.25 0.01 11 6 0.08 -0.07 0.01 0.10 -0.08 -0.03 0.16 0.08 -0.03 12 6 0.08 -0.07 -0.01 -0.10 0.08 -0.03 0.16 0.08 0.03 13 6 0.04 -0.03 0.00 -0.04 0.08 -0.09 0.15 0.07 -0.02 14 8 -0.04 -0.04 0.00 0.00 0.00 -0.07 0.03 0.29 0.00 15 6 0.04 -0.03 0.00 0.04 -0.08 -0.09 0.15 0.07 0.02 16 8 0.01 0.09 -0.04 -0.09 -0.08 -0.08 -0.12 -0.16 0.17 17 8 0.01 0.09 0.04 0.09 0.08 -0.08 -0.12 -0.16 -0.17 18 1 0.06 -0.04 0.02 -0.13 0.05 0.06 0.12 0.28 0.08 19 1 0.06 -0.04 -0.02 0.13 -0.05 0.06 0.12 0.28 -0.08 20 1 0.03 -0.15 0.00 0.05 -0.04 0.07 -0.09 -0.09 0.00 21 1 -0.02 0.54 0.00 0.10 -0.49 0.01 -0.10 0.29 -0.01 22 1 -0.02 0.54 0.00 -0.10 0.49 0.01 -0.10 0.29 0.01 23 1 0.03 -0.15 0.00 -0.05 0.04 0.07 -0.09 -0.09 0.00 10 11 12 A" A" A' Frequencies -- 522.7169 592.4010 596.3222 Red. masses -- 4.6713 4.5345 6.7622 Frc consts -- 0.7520 0.9376 1.4168 IR Inten -- 0.4267 11.8590 5.1181 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.02 -0.06 -0.11 0.07 0.08 0.07 -0.08 0.19 2 6 0.09 0.16 -0.14 -0.09 -0.06 0.04 0.21 -0.02 0.00 3 6 -0.09 -0.16 -0.14 0.09 0.06 0.04 0.21 -0.02 0.00 4 6 -0.12 -0.02 -0.06 0.11 -0.07 0.08 0.07 -0.08 -0.19 5 6 -0.04 -0.06 0.13 0.00 -0.02 -0.03 -0.08 -0.17 -0.03 6 6 0.04 0.06 0.13 0.00 0.02 -0.03 -0.08 -0.17 0.03 7 1 -0.08 -0.01 0.11 0.19 0.15 -0.05 -0.17 -0.18 -0.07 8 1 0.04 0.20 0.12 0.02 -0.16 -0.07 -0.07 0.02 -0.03 9 1 0.08 0.01 0.11 -0.19 -0.15 -0.05 -0.17 -0.18 0.07 10 1 -0.04 -0.20 0.12 -0.02 0.16 -0.07 -0.07 0.02 0.03 11 6 -0.13 -0.02 -0.08 -0.12 -0.10 0.06 -0.18 0.08 -0.01 12 6 0.13 0.02 -0.08 0.12 0.10 0.06 -0.18 0.08 0.01 13 6 0.11 -0.03 0.08 0.27 0.03 0.00 -0.17 0.16 -0.05 14 8 0.00 0.00 0.08 0.00 0.00 0.00 0.14 0.11 0.00 15 6 -0.11 0.03 0.08 -0.27 -0.03 0.00 -0.17 0.16 0.05 16 8 0.09 0.11 0.02 0.08 -0.01 -0.10 0.06 -0.02 0.09 17 8 -0.09 -0.11 0.02 -0.08 0.01 -0.10 0.06 -0.02 -0.09 18 1 0.20 0.10 -0.25 0.15 0.39 -0.08 -0.11 -0.14 -0.12 19 1 -0.20 -0.10 -0.25 -0.15 -0.39 -0.08 -0.11 -0.14 0.12 20 1 0.02 0.11 -0.07 0.08 -0.14 0.08 0.06 -0.11 -0.19 21 1 -0.14 -0.34 -0.04 0.15 0.12 -0.06 0.10 0.22 0.14 22 1 0.14 0.34 -0.04 -0.15 -0.12 -0.06 0.10 0.22 -0.14 23 1 -0.02 -0.11 -0.07 -0.08 0.14 0.08 0.06 -0.11 0.19 13 14 15 A' A" A" Frequencies -- 624.2694 635.8108 668.9397 Red. masses -- 12.9428 4.6105 5.6520 Frc consts -- 2.9718 1.0981 1.4901 IR Inten -- 0.6634 2.5762 0.0654 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.08 0.08 0.13 0.03 0.06 -0.04 0.07 2 6 -0.05 -0.01 0.00 0.11 -0.17 -0.12 0.07 0.08 -0.11 3 6 -0.05 -0.01 0.00 -0.11 0.17 -0.12 -0.07 -0.08 -0.11 4 6 0.00 -0.01 0.08 -0.08 -0.13 0.03 -0.06 0.04 0.07 5 6 0.03 0.05 0.01 -0.08 -0.15 0.10 -0.02 0.02 -0.03 6 6 0.03 0.05 -0.01 0.08 0.15 0.10 0.02 -0.02 -0.03 7 1 0.03 0.04 0.04 0.13 0.21 0.04 -0.15 -0.12 -0.05 8 1 0.02 0.01 0.01 0.12 0.15 0.01 0.01 0.21 -0.04 9 1 0.03 0.04 -0.04 -0.13 -0.21 0.04 0.15 0.12 -0.05 10 1 0.02 0.01 -0.01 -0.12 -0.15 0.01 -0.01 -0.21 -0.04 11 6 0.04 0.02 0.12 -0.03 -0.07 0.09 -0.08 0.14 0.24 12 6 0.04 0.02 -0.12 0.03 0.07 0.09 0.08 -0.14 0.24 13 6 -0.04 -0.01 -0.41 -0.09 0.11 -0.02 0.11 -0.14 -0.09 14 8 -0.11 -0.30 0.00 0.00 0.00 -0.02 0.00 0.00 -0.16 15 6 -0.04 -0.01 0.41 0.09 -0.11 -0.02 -0.11 0.14 -0.09 16 8 0.07 0.12 0.43 -0.04 0.00 -0.06 -0.02 -0.15 0.00 17 8 0.07 0.12 -0.43 0.04 0.00 -0.06 0.02 0.15 0.00 18 1 -0.03 -0.14 0.07 0.05 -0.12 0.08 0.08 -0.19 0.25 19 1 -0.03 -0.14 -0.07 -0.05 0.12 0.08 -0.08 0.19 0.25 20 1 0.04 -0.08 0.09 0.12 -0.09 0.03 0.17 -0.16 0.07 21 1 -0.02 -0.01 -0.06 -0.17 0.40 -0.05 -0.09 -0.19 -0.07 22 1 -0.02 -0.01 0.06 0.17 -0.40 -0.05 0.09 0.19 -0.07 23 1 0.04 -0.08 -0.09 -0.12 0.09 0.03 -0.17 0.16 0.07 16 17 18 A' A' A" Frequencies -- 693.7604 740.5861 786.6089 Red. masses -- 3.2075 1.9312 5.0702 Frc consts -- 0.9096 0.6241 1.8484 IR Inten -- 16.8440 21.2093 12.5826 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 0.18 0.04 -0.01 -0.10 0.04 -0.08 -0.04 2 6 0.08 0.11 0.00 -0.03 0.11 0.00 0.07 0.06 -0.01 3 6 0.08 0.11 0.00 -0.03 0.11 0.00 -0.07 -0.06 -0.01 4 6 -0.05 0.06 -0.18 0.04 -0.01 0.10 -0.04 0.08 -0.04 5 6 -0.05 -0.06 -0.03 -0.01 -0.07 0.02 0.06 0.19 -0.03 6 6 -0.05 -0.06 0.03 -0.01 -0.07 -0.02 -0.06 -0.19 -0.03 7 1 0.00 0.00 -0.04 -0.18 -0.14 -0.08 -0.19 -0.34 0.10 8 1 -0.02 -0.03 -0.04 -0.06 0.10 0.06 -0.11 -0.11 0.07 9 1 0.00 0.00 0.04 -0.18 -0.14 0.08 0.19 0.34 0.10 10 1 -0.02 -0.03 0.04 -0.06 0.10 -0.06 0.11 0.11 0.07 11 6 0.00 0.04 -0.02 0.00 -0.05 0.03 -0.06 -0.08 0.14 12 6 0.00 0.04 0.02 0.00 -0.05 -0.03 0.06 0.08 0.14 13 6 0.13 -0.09 -0.02 -0.04 0.04 0.00 -0.04 0.25 0.02 14 8 -0.10 -0.07 0.00 0.05 0.06 0.00 0.00 0.00 0.09 15 6 0.13 -0.09 0.02 -0.04 0.04 0.00 0.04 -0.25 0.02 16 8 -0.03 0.02 0.01 0.01 0.00 0.01 -0.02 0.03 -0.13 17 8 -0.03 0.02 -0.01 0.01 0.00 -0.01 0.02 -0.03 -0.13 18 1 0.02 0.15 -0.04 -0.02 -0.08 0.03 0.04 0.07 0.21 19 1 0.02 0.15 0.04 -0.02 -0.08 -0.03 -0.04 -0.07 0.21 20 1 -0.08 0.06 -0.18 0.07 -0.02 0.10 0.00 -0.09 -0.04 21 1 0.03 -0.56 0.13 0.06 -0.59 -0.07 -0.14 -0.21 0.11 22 1 0.03 -0.56 -0.13 0.06 -0.59 0.07 0.14 0.21 0.11 23 1 -0.08 0.06 0.18 0.07 -0.02 -0.10 0.00 0.09 -0.04 19 20 21 A' A' A' Frequencies -- 809.4138 844.6398 858.8522 Red. masses -- 2.2491 2.9261 2.2543 Frc consts -- 0.8682 1.2299 0.9797 IR Inten -- 1.7692 2.4371 11.7503 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.02 -0.02 -0.03 0.15 -0.01 -0.08 0.03 2 6 -0.01 -0.03 0.00 -0.12 0.01 0.01 0.00 0.03 0.00 3 6 -0.01 -0.03 0.00 -0.12 0.01 -0.01 0.00 0.03 0.00 4 6 0.01 -0.04 0.02 -0.02 -0.03 -0.15 -0.01 -0.08 -0.03 5 6 0.10 0.02 -0.02 0.10 0.04 -0.11 -0.02 0.12 -0.09 6 6 0.10 0.02 0.02 0.10 0.04 0.11 -0.02 0.12 0.09 7 1 -0.29 -0.12 -0.20 -0.16 0.00 -0.16 0.24 0.15 0.39 8 1 -0.03 0.37 0.30 0.00 0.32 0.33 0.10 -0.16 -0.18 9 1 -0.29 -0.12 0.20 -0.16 0.00 0.16 0.24 0.15 -0.39 10 1 -0.03 0.37 -0.30 0.00 0.32 -0.33 0.10 -0.16 0.18 11 6 -0.14 -0.01 0.04 0.10 -0.03 -0.06 -0.05 -0.10 0.05 12 6 -0.14 -0.01 -0.04 0.10 -0.03 0.06 -0.05 -0.10 -0.05 13 6 0.12 -0.04 -0.01 -0.09 0.03 0.00 0.03 0.00 -0.01 14 8 -0.03 0.07 0.00 0.04 -0.01 0.00 0.03 0.10 0.00 15 6 0.12 -0.04 0.01 -0.09 0.03 0.00 0.03 0.00 0.01 16 8 -0.02 0.02 0.02 0.02 0.00 0.00 0.00 0.01 0.02 17 8 -0.02 0.02 -0.02 0.02 0.00 0.00 0.00 0.01 -0.02 18 1 -0.08 0.13 -0.22 0.06 -0.17 0.19 -0.02 -0.12 -0.11 19 1 -0.08 0.13 0.22 0.06 -0.17 -0.19 -0.02 -0.12 0.11 20 1 0.02 -0.08 0.02 -0.11 -0.14 -0.15 -0.01 -0.30 -0.03 21 1 0.00 0.06 -0.02 -0.15 -0.08 0.03 -0.01 -0.17 0.03 22 1 0.00 0.06 0.02 -0.15 -0.08 -0.03 -0.01 -0.17 -0.03 23 1 0.02 -0.08 -0.02 -0.11 -0.14 0.15 -0.01 -0.30 0.03 22 23 24 A" A' A" Frequencies -- 875.7594 921.3622 926.4333 Red. masses -- 2.7831 3.1004 3.4275 Frc consts -- 1.2576 1.5507 1.7332 IR Inten -- 5.6200 0.4757 39.8242 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.14 -0.01 -0.09 -0.08 0.01 -0.09 0.04 2 6 -0.12 0.02 -0.04 0.05 0.03 -0.02 0.01 0.02 -0.02 3 6 0.12 -0.02 -0.04 0.05 0.03 0.02 -0.01 -0.02 -0.02 4 6 -0.02 0.07 0.14 -0.01 -0.09 0.08 -0.01 0.09 0.04 5 6 -0.03 -0.03 -0.04 0.01 0.01 -0.13 -0.10 -0.05 -0.02 6 6 0.03 0.03 -0.04 0.01 0.01 0.13 0.10 0.05 -0.02 7 1 0.02 0.05 -0.12 -0.02 -0.03 0.15 -0.12 -0.05 -0.10 8 1 0.06 0.15 -0.15 0.00 -0.04 0.17 0.12 0.37 -0.11 9 1 -0.02 -0.05 -0.12 -0.02 -0.03 -0.15 0.12 0.05 -0.10 10 1 -0.06 -0.15 -0.15 0.00 -0.04 -0.17 -0.12 -0.37 -0.11 11 6 -0.12 0.06 -0.02 0.03 0.18 0.07 0.17 0.02 0.00 12 6 0.12 -0.06 -0.02 0.03 0.18 -0.07 -0.17 -0.02 0.00 13 6 -0.09 0.07 0.00 -0.05 0.02 0.04 0.10 0.00 -0.05 14 8 0.00 0.00 0.06 -0.03 -0.12 0.00 0.00 0.00 0.22 15 6 0.09 -0.07 0.00 -0.05 0.02 -0.04 -0.10 0.00 -0.05 16 8 -0.02 0.02 -0.02 -0.01 -0.04 -0.04 0.02 0.00 -0.08 17 8 0.02 -0.02 -0.02 -0.01 -0.04 0.04 -0.02 0.00 -0.08 18 1 0.19 -0.24 -0.17 0.00 0.37 -0.03 -0.26 0.06 0.21 19 1 -0.19 0.24 -0.17 0.00 0.37 0.03 0.26 -0.06 0.21 20 1 -0.04 0.11 0.15 -0.07 -0.42 0.09 0.01 0.26 0.04 21 1 0.30 -0.12 -0.30 0.10 -0.12 -0.03 -0.02 0.16 -0.02 22 1 -0.30 0.12 -0.30 0.10 -0.12 0.03 0.02 -0.16 -0.02 23 1 0.04 -0.11 0.15 -0.07 -0.42 -0.09 -0.01 -0.26 0.04 25 26 27 A' A" A" Frequencies -- 962.4808 972.9374 973.9484 Red. masses -- 2.4690 2.3804 1.6233 Frc consts -- 1.3476 1.3276 0.9072 IR Inten -- 0.5087 107.7035 38.2846 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.01 -0.08 -0.04 0.04 0.00 0.00 -0.05 0.00 2 6 0.15 0.00 -0.04 0.06 -0.07 0.00 0.01 -0.11 0.00 3 6 0.15 0.00 0.04 -0.06 0.07 0.00 -0.01 0.11 0.00 4 6 -0.15 0.01 0.08 0.04 -0.04 0.00 0.00 0.05 0.00 5 6 0.02 0.02 -0.03 0.08 -0.02 0.00 -0.04 -0.03 -0.01 6 6 0.02 0.02 0.03 -0.08 0.02 0.00 0.04 0.03 -0.01 7 1 -0.06 0.02 -0.08 0.17 0.18 0.00 -0.02 0.00 -0.03 8 1 -0.07 -0.04 0.27 -0.07 -0.28 0.02 0.05 0.11 -0.05 9 1 -0.06 0.02 0.08 -0.17 -0.18 0.00 0.02 0.00 -0.03 10 1 -0.07 -0.04 -0.27 0.07 0.28 0.02 -0.05 -0.11 -0.05 11 6 0.01 -0.07 -0.06 -0.02 0.07 -0.01 0.03 -0.04 0.00 12 6 0.01 -0.07 0.06 0.02 -0.07 -0.01 -0.03 0.04 0.00 13 6 0.00 -0.01 -0.02 -0.01 -0.05 -0.08 0.01 0.02 0.04 14 8 0.02 0.04 0.00 0.00 0.00 0.20 0.00 0.00 -0.09 15 6 0.00 -0.01 0.02 0.01 0.05 -0.08 -0.01 -0.02 0.04 16 8 0.01 0.02 0.01 0.00 0.00 -0.04 0.00 0.00 0.02 17 8 0.01 0.02 -0.01 0.00 0.00 -0.04 0.00 0.00 0.02 18 1 -0.11 -0.01 0.32 0.05 -0.20 -0.05 -0.06 0.14 0.06 19 1 -0.11 -0.01 -0.32 -0.05 0.20 -0.05 0.06 -0.14 0.06 20 1 -0.44 0.04 0.09 0.12 -0.10 0.00 0.00 0.15 0.00 21 1 0.13 0.04 0.09 -0.09 -0.46 0.10 0.03 -0.64 0.01 22 1 0.13 0.04 -0.09 0.09 0.46 0.10 -0.03 0.64 0.01 23 1 -0.44 0.04 -0.09 -0.12 0.10 0.00 0.00 -0.15 0.00 28 29 30 A" A" A' Frequencies -- 1005.3518 1024.6909 1053.2160 Red. masses -- 2.4698 3.7024 3.0036 Frc consts -- 1.4708 2.2904 1.9631 IR Inten -- 14.1525 2.8927 1.6376 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.09 -0.12 0.06 0.12 0.19 -0.04 -0.17 0.03 2 6 -0.14 -0.06 0.03 0.07 -0.05 -0.09 0.02 0.03 0.00 3 6 0.14 0.06 0.03 -0.07 0.05 -0.09 0.02 0.03 0.00 4 6 -0.08 -0.09 -0.12 -0.06 -0.12 0.19 -0.04 -0.17 -0.03 5 6 -0.06 0.03 0.06 0.02 0.15 -0.02 0.05 0.09 0.21 6 6 0.06 -0.03 0.06 -0.02 -0.15 -0.02 0.05 0.09 -0.21 7 1 -0.16 -0.20 0.14 -0.15 -0.25 0.03 0.04 0.06 -0.18 8 1 0.02 0.14 0.14 -0.06 0.02 0.04 0.10 0.20 -0.36 9 1 0.16 0.20 0.14 0.15 0.25 0.03 0.04 0.06 0.18 10 1 -0.02 -0.14 0.14 0.06 -0.02 0.04 0.10 0.20 0.36 11 6 0.00 0.03 0.04 0.12 -0.03 -0.10 -0.01 0.05 -0.05 12 6 0.00 -0.03 0.04 -0.12 0.03 -0.10 -0.01 0.05 0.05 13 6 0.02 -0.03 -0.03 0.05 -0.01 0.02 -0.02 0.01 0.00 14 8 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 -0.01 0.00 15 6 -0.02 0.03 -0.03 -0.05 0.01 0.02 -0.02 0.01 0.00 16 8 0.00 -0.01 -0.02 0.01 0.01 0.01 0.00 0.00 0.00 17 8 0.00 0.01 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 18 1 0.00 -0.10 0.05 -0.05 -0.09 -0.23 -0.11 0.19 0.26 19 1 0.00 0.10 0.05 0.05 0.09 -0.23 -0.11 0.19 -0.26 20 1 -0.28 -0.29 -0.11 -0.15 -0.35 0.21 -0.01 -0.17 -0.03 21 1 0.28 -0.15 -0.15 0.01 -0.08 -0.19 -0.06 -0.15 0.13 22 1 -0.28 0.15 -0.15 -0.01 0.08 -0.19 -0.06 -0.15 -0.13 23 1 0.28 0.29 -0.11 0.15 0.35 0.21 -0.01 -0.17 0.03 31 32 33 A' A" A" Frequencies -- 1071.0099 1105.9895 1113.6992 Red. masses -- 2.1155 2.4077 2.2792 Frc consts -- 1.4297 1.7352 1.6656 IR Inten -- 2.2269 57.6906 87.7800 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 0.03 -0.10 0.04 -0.03 -0.08 0.03 0.01 2 6 0.03 0.00 -0.01 0.01 -0.01 0.03 0.02 -0.01 0.02 3 6 0.03 0.00 0.01 -0.01 0.01 0.03 -0.02 0.01 0.02 4 6 -0.08 0.03 -0.03 0.10 -0.04 -0.03 0.08 -0.03 0.01 5 6 0.00 0.01 0.06 -0.08 0.01 0.01 -0.10 0.07 0.00 6 6 0.00 0.01 -0.06 0.08 -0.01 0.01 0.10 -0.07 0.00 7 1 0.06 0.18 -0.36 -0.12 -0.10 -0.09 -0.19 -0.19 -0.12 8 1 -0.06 -0.03 0.09 0.03 0.18 0.11 0.05 0.27 0.07 9 1 0.06 0.18 0.36 0.12 0.10 -0.09 0.19 0.19 -0.12 10 1 -0.06 -0.03 -0.09 -0.03 -0.18 0.11 -0.05 -0.27 0.07 11 6 0.06 -0.04 0.17 0.00 0.14 -0.05 -0.07 -0.07 0.00 12 6 0.06 -0.04 -0.17 0.00 -0.14 -0.05 0.07 0.07 0.00 13 6 -0.03 0.02 0.01 0.05 0.10 0.07 -0.10 -0.09 -0.07 14 8 0.02 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.06 15 6 -0.03 0.02 -0.01 -0.05 -0.10 0.07 0.10 0.09 -0.07 16 8 0.00 -0.02 -0.01 0.01 0.01 -0.01 -0.01 0.00 0.01 17 8 0.00 -0.02 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.01 18 1 0.16 -0.02 -0.41 0.00 -0.36 -0.02 0.12 0.35 -0.19 19 1 0.16 -0.02 0.41 0.00 0.36 -0.02 -0.12 -0.35 -0.19 20 1 -0.02 -0.16 -0.02 0.39 -0.18 -0.04 0.29 -0.05 0.01 21 1 -0.09 0.02 0.19 -0.10 -0.01 0.18 -0.08 -0.02 0.11 22 1 -0.09 0.02 -0.19 0.10 0.01 0.18 0.08 0.02 0.11 23 1 -0.02 -0.16 0.02 -0.39 0.18 -0.04 -0.29 0.05 0.01 34 35 36 A' A' A' Frequencies -- 1151.8190 1177.0603 1211.0443 Red. masses -- 1.0365 1.1986 1.2505 Frc consts -- 0.8102 0.9784 1.0806 IR Inten -- 0.0157 2.0190 7.4851 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.05 0.02 -0.01 -0.07 0.02 2 6 -0.01 0.00 0.01 0.00 -0.01 0.03 0.00 0.02 0.03 3 6 -0.01 0.00 -0.01 0.00 -0.01 -0.03 0.00 0.02 -0.03 4 6 0.00 -0.01 -0.01 0.00 0.05 -0.02 -0.01 -0.07 -0.02 5 6 0.00 0.00 0.01 -0.02 -0.02 -0.01 -0.02 0.05 0.03 6 6 0.00 0.00 -0.01 -0.02 -0.02 0.01 -0.02 0.05 -0.03 7 1 0.02 0.03 -0.06 0.07 0.15 -0.24 0.06 0.12 -0.09 8 1 0.04 0.08 -0.13 -0.01 0.00 -0.03 -0.16 -0.31 0.41 9 1 0.02 0.03 0.06 0.07 0.15 0.24 0.06 0.12 0.09 10 1 0.04 0.08 0.13 -0.01 0.00 0.03 -0.16 -0.31 -0.41 11 6 0.00 0.01 -0.02 -0.01 0.00 0.04 -0.01 0.02 -0.03 12 6 0.00 0.01 0.02 -0.01 0.00 -0.04 -0.01 0.02 0.03 13 6 0.00 0.01 0.00 0.01 -0.03 -0.01 0.00 -0.01 0.00 14 8 0.00 -0.01 0.00 0.01 0.03 0.00 0.00 0.00 0.00 15 6 0.00 0.01 0.00 0.01 -0.03 0.01 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.11 -0.09 -0.22 -0.18 0.02 0.37 0.04 -0.04 -0.06 19 1 0.11 -0.09 0.22 -0.18 0.02 -0.37 0.04 -0.04 0.06 20 1 -0.35 -0.01 0.00 0.18 -0.34 -0.01 0.26 0.19 -0.03 21 1 0.28 0.01 -0.45 0.15 0.04 -0.26 0.11 -0.04 -0.19 22 1 0.28 0.01 0.45 0.15 0.04 0.26 0.11 -0.04 0.19 23 1 -0.35 -0.01 0.00 0.18 -0.34 0.01 0.26 0.19 0.03 37 38 39 A' A' A" Frequencies -- 1244.3495 1249.6929 1264.1166 Red. masses -- 1.4124 7.7676 1.2205 Frc consts -- 1.2885 7.1473 1.1491 IR Inten -- 15.2882 212.4487 0.1589 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 -0.04 0.00 0.03 -0.01 -0.02 0.05 0.01 2 6 -0.01 0.01 -0.04 0.00 0.00 0.01 0.02 0.00 -0.01 3 6 -0.01 0.01 0.04 0.00 0.00 -0.01 -0.02 0.00 -0.01 4 6 0.06 -0.01 0.04 0.00 0.03 0.01 0.02 -0.05 0.01 5 6 -0.03 0.00 -0.01 -0.02 0.01 -0.01 -0.04 0.04 -0.01 6 6 -0.03 0.00 0.01 -0.02 0.01 0.01 0.04 -0.04 -0.01 7 1 0.10 0.20 -0.27 0.07 0.14 -0.17 0.02 0.09 -0.33 8 1 -0.04 -0.09 0.04 -0.03 -0.06 0.05 -0.09 -0.09 0.36 9 1 0.10 0.20 0.27 0.07 0.14 0.17 -0.02 -0.09 -0.33 10 1 -0.04 -0.09 -0.04 -0.03 -0.06 -0.05 0.09 0.09 0.36 11 6 -0.02 0.07 -0.06 -0.06 -0.16 -0.09 -0.04 0.03 -0.02 12 6 -0.02 0.07 0.06 -0.06 -0.16 0.09 0.04 -0.03 -0.02 13 6 0.03 -0.02 0.00 0.16 0.37 0.18 0.00 0.00 0.00 14 8 -0.01 0.00 0.00 -0.11 -0.27 0.00 0.00 0.00 0.00 15 6 0.03 -0.02 0.00 0.16 0.37 -0.18 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.02 -0.04 0.08 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.02 -0.04 -0.08 0.00 0.00 0.00 18 1 0.06 -0.43 -0.05 -0.06 0.04 0.07 -0.09 0.06 0.28 19 1 0.06 -0.43 0.05 -0.06 0.04 -0.07 0.09 -0.06 0.28 20 1 -0.19 -0.22 0.06 0.22 -0.30 0.01 -0.27 0.26 0.01 21 1 -0.13 -0.03 0.21 0.02 0.02 -0.03 0.00 0.00 -0.05 22 1 -0.13 -0.03 -0.21 0.02 0.02 0.03 0.00 0.00 -0.05 23 1 -0.19 -0.22 -0.06 0.22 -0.30 -0.01 0.27 -0.26 0.01 40 41 42 A" A" A' Frequencies -- 1274.0222 1288.4557 1295.8229 Red. masses -- 1.3841 1.4174 1.5137 Frc consts -- 1.3237 1.3864 1.4975 IR Inten -- 3.5288 0.9723 8.2997 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.02 0.00 -0.10 0.00 0.05 0.01 -0.02 2 6 -0.03 0.00 0.01 0.01 0.01 -0.01 -0.01 0.00 -0.01 3 6 0.03 0.00 0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.01 4 6 -0.02 -0.02 -0.02 0.00 0.10 0.00 0.05 0.01 0.02 5 6 -0.01 0.04 -0.01 -0.05 -0.05 -0.01 -0.03 -0.01 -0.04 6 6 0.01 -0.04 -0.01 0.05 0.05 -0.01 -0.03 -0.01 0.04 7 1 0.00 0.03 -0.17 0.03 0.10 -0.17 0.12 0.20 -0.23 8 1 -0.03 -0.04 0.09 -0.08 -0.17 0.39 0.00 0.00 -0.03 9 1 0.00 -0.03 -0.17 -0.03 -0.10 -0.17 0.12 0.20 0.23 10 1 0.03 0.04 0.09 0.08 0.17 0.39 0.00 0.00 0.03 11 6 0.03 -0.09 0.05 0.04 -0.02 0.02 0.00 -0.06 -0.10 12 6 -0.03 0.09 0.05 -0.04 0.02 0.02 0.00 -0.06 0.10 13 6 0.03 -0.02 0.00 0.00 0.00 0.00 -0.05 -0.03 -0.03 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.00 15 6 -0.03 0.02 0.00 0.00 0.00 0.00 -0.05 -0.03 0.03 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 18 1 0.13 -0.46 -0.24 0.08 0.00 -0.27 0.09 0.55 -0.22 19 1 -0.13 0.46 -0.24 -0.08 0.00 -0.27 0.09 0.55 0.22 20 1 0.14 0.36 -0.03 -0.12 -0.40 0.01 0.00 -0.08 0.02 21 1 -0.01 0.00 0.06 -0.01 0.00 -0.01 -0.04 0.00 0.05 22 1 0.01 0.00 0.06 0.01 0.00 -0.01 -0.04 0.00 -0.05 23 1 -0.14 -0.36 -0.03 0.12 0.40 0.01 0.00 -0.08 -0.02 43 44 45 A" A" A" Frequencies -- 1334.2070 1346.9038 1356.8272 Red. masses -- 1.6056 1.3079 1.3862 Frc consts -- 1.6840 1.3979 1.5036 IR Inten -- 5.1657 0.3505 0.1582 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.01 -0.03 -0.01 -0.01 -0.09 0.01 0.02 2 6 0.00 0.00 0.00 -0.04 0.00 -0.05 0.00 0.00 -0.04 3 6 0.00 0.00 0.00 0.04 0.00 -0.05 0.00 0.00 -0.04 4 6 -0.01 -0.05 -0.01 0.03 0.01 -0.01 0.09 -0.01 0.02 5 6 0.01 0.00 -0.01 0.02 0.05 0.07 -0.03 -0.05 -0.05 6 6 -0.01 0.00 -0.01 -0.02 -0.05 0.07 0.03 0.05 -0.05 7 1 0.00 -0.01 0.03 0.10 0.18 -0.29 -0.13 -0.22 0.37 8 1 -0.02 -0.03 0.04 0.09 0.20 -0.27 -0.01 -0.03 0.05 9 1 0.00 0.01 0.03 -0.10 -0.18 -0.29 0.13 0.22 0.37 10 1 0.02 0.03 0.04 -0.09 -0.20 -0.27 0.01 0.03 0.05 11 6 0.06 0.12 0.07 0.01 0.01 0.01 -0.02 -0.02 0.01 12 6 -0.06 -0.12 0.07 -0.01 -0.01 0.01 0.02 0.02 0.01 13 6 -0.01 0.04 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 14 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.01 0.00 16 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.13 0.37 -0.47 0.03 -0.01 -0.08 0.05 -0.17 -0.04 19 1 -0.13 -0.37 -0.47 -0.03 0.01 -0.08 -0.05 0.17 -0.04 20 1 -0.06 0.29 -0.01 -0.31 -0.12 0.00 -0.40 0.11 0.03 21 1 0.00 0.00 -0.01 -0.19 -0.01 0.30 -0.16 -0.01 0.20 22 1 0.00 0.00 -0.01 0.19 0.01 0.30 0.16 0.01 0.20 23 1 0.06 -0.29 -0.01 0.31 0.12 0.00 0.40 -0.11 0.03 46 47 48 A' A' A" Frequencies -- 1370.0031 1400.5113 1415.6850 Red. masses -- 1.4470 1.5786 1.7532 Frc consts -- 1.6001 1.8242 2.0703 IR Inten -- 1.3393 1.7377 1.4265 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 0.00 0.11 0.02 0.05 0.10 0.00 0.04 2 6 0.01 0.00 0.01 -0.03 0.00 -0.01 -0.13 -0.01 -0.06 3 6 0.01 0.00 -0.01 -0.03 0.00 0.01 0.13 0.01 -0.06 4 6 -0.04 0.07 0.00 0.11 0.02 -0.05 -0.10 0.00 0.04 5 6 0.02 0.01 0.07 -0.01 0.02 0.07 0.00 -0.01 -0.04 6 6 0.02 0.01 -0.07 -0.01 0.02 -0.07 0.00 0.01 -0.04 7 1 -0.14 -0.24 0.25 -0.02 -0.08 0.13 0.03 -0.01 0.07 8 1 -0.05 -0.10 0.12 -0.12 -0.24 0.26 -0.08 -0.12 0.21 9 1 -0.14 -0.24 -0.25 -0.02 -0.08 -0.13 -0.03 0.01 0.07 10 1 -0.05 -0.10 -0.12 -0.12 -0.24 -0.26 0.08 0.12 0.21 11 6 0.01 0.00 -0.08 -0.01 -0.03 0.06 0.00 0.01 -0.02 12 6 0.01 0.00 0.08 -0.01 -0.03 -0.06 0.00 -0.01 -0.02 13 6 -0.01 -0.02 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 14 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 -0.02 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.13 -0.04 -0.19 -0.12 0.21 0.16 -0.07 0.16 0.12 19 1 0.13 -0.04 0.19 -0.12 0.21 -0.16 0.07 -0.16 0.12 20 1 0.13 -0.49 0.00 -0.47 -0.08 -0.03 0.26 0.01 0.04 21 1 0.01 0.01 -0.02 -0.05 0.00 0.03 -0.23 -0.02 0.48 22 1 0.01 0.01 0.02 -0.05 0.00 -0.03 0.23 0.02 0.48 23 1 0.13 -0.49 0.00 -0.47 -0.08 0.03 -0.26 -0.01 0.04 49 50 51 A" A' A' Frequencies -- 1515.7185 1534.5526 1691.3091 Red. masses -- 1.0779 1.0938 5.7062 Frc consts -- 1.4590 1.5176 9.6171 IR Inten -- 0.9489 2.3420 0.2207 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 2 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.05 0.00 0.45 3 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.05 0.00 -0.45 4 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.06 5 6 0.02 0.04 -0.04 -0.02 -0.04 0.04 0.00 -0.01 -0.01 6 6 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 0.00 -0.01 0.01 7 1 0.42 0.13 0.24 0.42 0.13 0.24 0.05 0.02 0.00 8 1 -0.13 0.42 0.23 -0.14 0.41 0.24 -0.01 0.07 0.00 9 1 -0.42 -0.13 0.24 0.42 0.13 -0.24 0.05 0.02 0.00 10 1 0.13 -0.42 0.23 -0.14 0.41 -0.24 -0.01 0.07 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.02 -0.01 0.00 -0.02 0.00 0.01 -0.04 -0.01 19 1 0.00 0.02 -0.01 0.00 -0.02 0.00 0.01 -0.04 0.01 20 1 -0.01 -0.01 -0.01 0.01 -0.02 0.01 -0.29 -0.02 0.07 21 1 0.01 0.00 -0.02 0.01 0.00 0.00 -0.41 -0.02 0.13 22 1 -0.01 0.00 -0.02 0.01 0.00 0.00 -0.41 -0.02 -0.13 23 1 0.01 0.01 -0.01 0.01 -0.02 -0.01 -0.29 -0.02 -0.07 52 53 54 A" A' A" Frequencies -- 1870.9428 1939.9309 3050.7232 Red. masses -- 13.1303 12.9232 1.0656 Frc consts -- 27.0799 28.6546 5.8433 IR Inten -- 503.0834 130.2689 22.6054 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 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 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 -0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.03 7 1 -0.01 -0.01 0.01 -0.01 -0.02 0.02 -0.15 0.22 0.09 8 1 0.00 0.00 0.00 0.00 0.01 0.00 0.61 0.02 0.22 9 1 0.01 0.01 0.01 -0.01 -0.02 -0.02 0.15 -0.22 0.09 10 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.61 -0.02 0.22 11 6 -0.01 -0.03 -0.04 0.02 0.04 0.03 0.00 0.00 0.00 12 6 0.01 0.03 -0.04 0.02 0.04 -0.03 0.00 0.00 0.00 13 6 -0.13 -0.28 0.50 -0.11 -0.24 0.53 0.00 0.00 0.00 14 8 0.00 0.00 0.01 0.01 0.04 0.00 0.00 0.00 0.00 15 6 0.13 0.28 0.50 -0.11 -0.24 -0.53 0.00 0.00 0.00 16 8 -0.07 -0.15 -0.35 0.07 0.14 0.33 0.00 0.00 0.00 17 8 0.07 0.15 -0.35 0.07 0.14 -0.33 0.00 0.00 0.00 18 1 -0.01 -0.03 0.04 0.01 -0.06 0.05 -0.02 0.00 -0.01 19 1 0.01 0.03 0.04 0.01 -0.06 -0.05 0.02 0.00 -0.01 20 1 0.00 0.03 0.01 0.01 -0.03 -0.01 0.00 0.00 -0.04 21 1 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 23 1 0.00 -0.03 0.01 0.01 -0.03 0.01 0.00 0.00 -0.04 55 56 57 A' A" A' Frequencies -- 3063.9022 3072.0766 3084.3603 Red. masses -- 1.0643 1.0850 1.0846 Frc consts -- 5.8868 6.0331 6.0795 IR Inten -- 45.5793 6.3584 11.4665 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 2 6 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 0.00 0.00 0.00 -0.01 5 6 -0.03 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.18 0.26 0.11 -0.01 0.02 0.01 -0.02 0.04 0.02 8 1 0.58 0.02 0.21 0.01 0.00 0.00 0.02 0.00 0.01 9 1 -0.18 0.26 -0.11 0.01 -0.02 0.01 -0.02 0.04 -0.02 10 1 0.58 0.02 -0.21 -0.01 0.00 0.00 0.02 0.00 -0.01 11 6 0.00 0.00 0.00 0.05 0.00 -0.02 -0.05 0.00 0.02 12 6 0.00 0.00 0.00 -0.05 0.00 -0.02 -0.05 0.00 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.05 -0.01 -0.02 0.65 0.05 0.27 0.64 0.05 0.27 19 1 -0.05 -0.01 0.02 -0.65 -0.05 0.27 0.64 0.05 -0.27 20 1 0.00 0.00 0.06 0.00 0.00 -0.05 0.00 0.00 0.09 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 1 0.00 0.00 -0.06 0.00 0.00 -0.05 0.00 0.00 -0.09 58 59 60 A" A' A" Frequencies -- 3097.6251 3115.4382 3116.7460 Red. masses -- 1.1008 1.1005 1.0867 Frc consts -- 6.2231 6.2936 6.2194 IR Inten -- 0.9387 36.1219 37.2584 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.06 2 6 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 -0.02 0.00 0.00 0.06 5 6 -0.05 0.04 -0.01 0.05 -0.03 0.01 0.00 0.00 0.00 6 6 0.05 -0.04 -0.01 0.05 -0.03 -0.01 0.00 0.00 0.00 7 1 -0.32 0.51 0.22 -0.28 0.44 0.19 0.03 -0.06 -0.02 8 1 -0.25 -0.02 -0.10 -0.30 -0.02 -0.12 -0.02 0.00 0.00 9 1 0.32 -0.51 0.22 -0.28 0.44 -0.19 -0.03 0.06 -0.02 10 1 0.25 0.02 -0.10 -0.30 -0.02 0.12 0.02 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 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 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.00 -0.01 -0.06 0.00 -0.02 -0.04 0.00 -0.02 19 1 0.02 0.00 -0.01 -0.06 0.00 0.02 0.04 0.00 -0.02 20 1 0.00 0.00 -0.06 0.01 0.01 0.28 -0.02 -0.01 -0.70 21 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.04 0.00 0.03 22 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.00 0.03 23 1 0.00 0.00 -0.06 0.01 0.01 -0.28 0.02 0.01 -0.70 61 62 63 A' A" A' Frequencies -- 3119.1444 3196.1579 3216.8043 Red. masses -- 1.0898 1.0862 1.1017 Frc consts -- 6.2468 6.5374 6.7170 IR Inten -- 7.8197 3.3469 15.1548 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.05 0.00 -0.03 -0.05 0.00 0.04 3 6 0.00 0.00 0.00 -0.05 0.00 -0.03 -0.05 0.00 -0.04 4 6 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.14 -0.23 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.07 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 -0.23 0.10 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.07 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 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 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.06 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 0.01 0.63 0.00 0.00 0.05 0.00 0.00 0.04 21 1 -0.03 0.00 -0.02 0.58 0.04 0.39 0.58 0.04 0.40 22 1 -0.03 0.00 0.02 -0.58 -0.04 0.39 0.58 0.04 -0.40 23 1 0.02 0.01 -0.63 0.00 0.00 0.05 0.00 0.00 -0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1405.393640 2020.587931 2725.246389 X -0.009142 0.000000 0.999958 Y 0.999958 0.000000 0.009142 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06163 0.04287 0.03178 Rotational constants (GHZ): 1.28415 0.89318 0.66223 Zero-point vibrational energy 488918.3 (Joules/Mol) 116.85427 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 81.72 201.15 226.37 264.74 342.17 (Kelvin) 456.68 541.39 554.13 631.62 752.07 852.33 857.97 898.18 914.79 962.45 998.17 1065.54 1131.75 1164.56 1215.25 1235.70 1260.02 1325.63 1332.93 1384.79 1399.84 1401.29 1446.48 1474.30 1515.34 1540.94 1591.27 1602.36 1657.21 1693.53 1742.42 1790.34 1798.03 1818.78 1833.03 1853.80 1864.40 1919.62 1937.89 1952.17 1971.13 2015.02 2036.85 2180.78 2207.88 2433.41 2691.87 2791.12 4389.30 4408.27 4420.03 4437.70 4456.79 4482.42 4484.30 4487.75 4598.55 4628.26 Zero-point correction= 0.186219 (Hartree/Particle) Thermal correction to Energy= 0.195684 Thermal correction to Enthalpy= 0.196628 Thermal correction to Gibbs Free Energy= 0.151114 Sum of electronic and zero-point Energies= -612.572071 Sum of electronic and thermal Energies= -612.562606 Sum of electronic and thermal Enthalpies= -612.561662 Sum of electronic and thermal Free Energies= -612.607176 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.794 38.748 95.794 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.427 Vibrational 121.016 32.786 23.929 Vibration 1 0.596 1.975 4.565 Vibration 2 0.615 1.914 2.807 Vibration 3 0.621 1.894 2.582 Vibration 4 0.631 1.862 2.287 Vibration 5 0.656 1.783 1.819 Vibration 6 0.704 1.640 1.323 Vibration 7 0.747 1.521 1.054 Vibration 8 0.754 1.502 1.019 Vibration 9 0.799 1.385 0.830 Vibration 10 0.878 1.200 0.604 Vibration 11 0.950 1.048 0.463 Vibration 12 0.954 1.040 0.456 Q Log10(Q) Ln(Q) Total Bot 0.310995D-69 -69.507247 -160.046350 Total V=0 0.140420D+17 16.147428 37.180827 Vib (Bot) 0.334388D-83 -83.475749 -192.210016 Vib (Bot) 1 0.363695D+01 0.560737 1.291145 Vib (Bot) 2 0.145452D+01 0.162719 0.374673 Vib (Bot) 3 0.128598D+01 0.109234 0.251521 Vib (Bot) 4 0.109001D+01 0.037432 0.086190 Vib (Bot) 5 0.825316D+00 -0.083380 -0.191989 Vib (Bot) 6 0.593149D+00 -0.226836 -0.522309 Vib (Bot) 7 0.481744D+00 -0.317184 -0.730343 Vib (Bot) 8 0.467756D+00 -0.329981 -0.759809 Vib (Bot) 9 0.394102D+00 -0.404392 -0.931146 Vib (Bot) 10 0.308028D+00 -0.511410 -1.177565 Vib (Bot) 11 0.254027D+00 -0.595121 -1.370317 Vib (Bot) 12 0.251348D+00 -0.599725 -1.380917 Vib (V=0) 0.150982D+03 2.178925 5.017161 Vib (V=0) 1 0.417116D+01 0.620257 1.428194 Vib (V=0) 2 0.203806D+01 0.309216 0.711997 Vib (V=0) 3 0.187976D+01 0.274103 0.631145 Vib (V=0) 4 0.169922D+01 0.230250 0.530170 Vib (V=0) 5 0.146496D+01 0.165826 0.381827 Vib (V=0) 6 0.127577D+01 0.105774 0.243553 Vib (V=0) 7 0.119432D+01 0.077120 0.177575 Vib (V=0) 8 0.118469D+01 0.073603 0.169478 Vib (V=0) 9 0.113664D+01 0.055625 0.128081 Vib (V=0) 10 0.108727D+01 0.036336 0.083666 Vib (V=0) 11 0.106083D+01 0.025645 0.059051 Vib (V=0) 12 0.105962D+01 0.025151 0.057911 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.995835D+06 5.998187 13.811336 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078812 -0.000053819 0.000041472 2 6 -0.000015929 -0.000003595 0.000013682 3 6 0.000000023 -0.000003595 0.000020998 4 6 0.000019990 -0.000053819 0.000086785 5 6 0.000073609 -0.000029941 -0.000016218 6 6 -0.000035733 -0.000029941 -0.000066366 7 1 0.000014140 0.000037339 -0.000007899 8 1 -0.000001959 0.000018112 0.000018633 9 1 -0.000003239 0.000037339 -0.000015870 10 1 -0.000012843 0.000018112 0.000013641 11 6 0.000046962 -0.000017931 -0.000098085 12 6 0.000043695 -0.000017931 -0.000099584 13 6 -0.000028976 0.000117206 0.000076643 14 8 0.000016992 -0.000160677 -0.000037050 15 6 -0.000039179 0.000117206 0.000071963 16 8 -0.000029883 0.000017277 -0.000011141 17 8 0.000027939 0.000017277 0.000015379 18 1 -0.000012462 -0.000007296 0.000030475 19 1 -0.000014965 -0.000007296 0.000029327 20 1 -0.000011567 0.000013005 -0.000022065 21 1 0.000004380 -0.000010019 -0.000021647 22 1 0.000013548 -0.000010019 -0.000017443 23 1 0.000024268 0.000013005 -0.000005630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160677 RMS 0.000045161 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000096498 RMS 0.000019972 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 --- 0.00169 0.00373 0.00590 0.01047 0.01348 Eigenvalues --- 0.01694 0.01957 0.02302 0.02485 0.02896 Eigenvalues --- 0.03470 0.03554 0.04017 0.04053 0.04161 Eigenvalues --- 0.04333 0.04336 0.04525 0.04709 0.04824 Eigenvalues --- 0.04954 0.05302 0.06728 0.06858 0.07759 Eigenvalues --- 0.07902 0.08161 0.08576 0.09617 0.09883 Eigenvalues --- 0.10814 0.11048 0.11535 0.14794 0.16794 Eigenvalues --- 0.17356 0.19773 0.19961 0.21536 0.22159 Eigenvalues --- 0.22972 0.23581 0.23812 0.24632 0.24746 Eigenvalues --- 0.25257 0.29786 0.30256 0.30628 0.33042 Eigenvalues --- 0.33354 0.33466 0.33487 0.33790 0.34065 Eigenvalues --- 0.34251 0.34405 0.34533 0.36200 0.36295 Eigenvalues --- 0.53111 0.93422 0.94738 Angle between quadratic step and forces= 69.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026379 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 4.26D-10 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85918 0.00001 0.00000 -0.00006 -0.00006 2.85912 R2 2.93927 0.00000 0.00000 0.00003 0.00003 2.93929 R3 2.94672 0.00004 0.00000 0.00031 0.00031 2.94703 R4 2.06491 -0.00002 0.00000 -0.00006 -0.00006 2.06485 R5 2.53082 0.00002 0.00000 0.00002 0.00002 2.53084 R6 2.05272 -0.00002 0.00000 -0.00005 -0.00005 2.05267 R7 2.85918 0.00001 0.00000 -0.00006 -0.00006 2.85912 R8 2.05272 -0.00002 0.00000 -0.00005 -0.00005 2.05267 R9 2.93927 0.00000 0.00000 0.00003 0.00003 2.93929 R10 2.94672 0.00004 0.00000 0.00031 0.00031 2.94703 R11 2.06491 -0.00002 0.00000 -0.00006 -0.00006 2.06485 R12 2.94175 0.00005 0.00000 0.00021 0.00021 2.94196 R13 2.06785 -0.00004 0.00000 -0.00010 -0.00010 2.06774 R14 2.07265 -0.00002 0.00000 -0.00009 -0.00009 2.07256 R15 2.06785 -0.00004 0.00000 -0.00010 -0.00010 2.06774 R16 2.07265 -0.00002 0.00000 -0.00009 -0.00009 2.07256 R17 2.90884 0.00003 0.00000 0.00012 0.00012 2.90895 R18 2.87392 0.00007 0.00000 0.00031 0.00031 2.87424 R19 2.07103 -0.00003 0.00000 -0.00012 -0.00012 2.07091 R20 2.87392 0.00007 0.00000 0.00031 0.00031 2.87424 R21 2.07103 -0.00003 0.00000 -0.00012 -0.00012 2.07091 R22 2.62738 -0.00010 0.00000 -0.00038 -0.00038 2.62701 R23 2.26310 -0.00002 0.00000 -0.00001 -0.00001 2.26308 R24 2.62738 -0.00010 0.00000 -0.00038 -0.00038 2.62701 R25 2.26310 -0.00002 0.00000 -0.00001 -0.00001 2.26308 A1 1.88685 0.00001 0.00000 0.00013 0.00013 1.88698 A2 1.88943 0.00001 0.00000 0.00011 0.00011 1.88954 A3 1.96607 0.00000 0.00000 0.00014 0.00014 1.96621 A4 1.85684 -0.00002 0.00000 -0.00024 -0.00024 1.85660 A5 1.94606 0.00001 0.00000 0.00006 0.00006 1.94612 A6 1.91450 0.00000 0.00000 -0.00021 -0.00021 1.91429 A7 1.99848 0.00001 0.00000 0.00003 0.00003 1.99851 A8 2.11900 -0.00001 0.00000 -0.00007 -0.00007 2.11893 A9 2.16570 0.00000 0.00000 0.00004 0.00004 2.16574 A10 1.99848 0.00001 0.00000 0.00003 0.00003 1.99851 A11 2.16570 0.00000 0.00000 0.00004 0.00004 2.16574 A12 2.11900 -0.00001 0.00000 -0.00007 -0.00007 2.11893 A13 1.88685 0.00001 0.00000 0.00013 0.00013 1.88698 A14 1.88943 0.00001 0.00000 0.00011 0.00011 1.88954 A15 1.96607 0.00000 0.00000 0.00014 0.00014 1.96621 A16 1.85684 -0.00002 0.00000 -0.00024 -0.00024 1.85660 A17 1.94606 0.00001 0.00000 0.00006 0.00006 1.94612 A18 1.91450 0.00000 0.00000 -0.00021 -0.00021 1.91429 A19 1.91087 0.00000 0.00000 -0.00002 -0.00002 1.91085 A20 1.90283 -0.00001 0.00000 -0.00007 -0.00007 1.90276 A21 1.91128 -0.00001 0.00000 -0.00008 -0.00008 1.91120 A22 1.93479 0.00000 0.00000 -0.00002 -0.00002 1.93477 A23 1.93667 0.00001 0.00000 0.00003 0.00003 1.93670 A24 1.86668 0.00001 0.00000 0.00015 0.00015 1.86683 A25 1.91087 0.00000 0.00000 -0.00002 -0.00002 1.91085 A26 1.90283 -0.00001 0.00000 -0.00007 -0.00007 1.90276 A27 1.91128 -0.00001 0.00000 -0.00008 -0.00008 1.91120 A28 1.93479 0.00000 0.00000 -0.00002 -0.00002 1.93477 A29 1.93667 0.00001 0.00000 0.00003 0.00003 1.93670 A30 1.86668 0.00001 0.00000 0.00015 0.00015 1.86683 A31 1.91590 0.00000 0.00000 -0.00003 -0.00003 1.91587 A32 1.96267 0.00001 0.00000 -0.00017 -0.00017 1.96251 A33 1.90740 -0.00001 0.00000 -0.00015 -0.00015 1.90725 A34 1.82275 -0.00002 0.00000 -0.00006 -0.00006 1.82269 A35 1.97117 0.00001 0.00000 0.00023 0.00023 1.97140 A36 1.88361 0.00001 0.00000 0.00020 0.00020 1.88381 A37 1.91590 0.00000 0.00000 -0.00003 -0.00003 1.91587 A38 1.96267 0.00001 0.00000 -0.00017 -0.00017 1.96251 A39 1.90740 -0.00001 0.00000 -0.00015 -0.00015 1.90725 A40 1.82275 -0.00002 0.00000 -0.00006 -0.00006 1.82269 A41 1.97117 0.00001 0.00000 0.00023 0.00023 1.97140 A42 1.88361 0.00001 0.00000 0.00020 0.00020 1.88381 A43 1.91704 -0.00002 0.00000 -0.00010 -0.00010 1.91694 A44 2.24489 0.00004 0.00000 0.00014 0.00014 2.24503 A45 2.12124 -0.00002 0.00000 -0.00003 -0.00003 2.12121 A46 1.94485 0.00008 0.00000 0.00037 0.00037 1.94522 A47 1.91704 -0.00002 0.00000 -0.00010 -0.00010 1.91694 A48 2.24489 0.00004 0.00000 0.00014 0.00014 2.24503 A49 2.12124 -0.00002 0.00000 -0.00003 -0.00003 2.12121 D1 1.00660 -0.00001 0.00000 -0.00010 -0.00010 1.00651 D2 -2.13271 -0.00001 0.00000 -0.00010 -0.00010 -2.13281 D3 -0.99816 0.00001 0.00000 0.00006 0.00006 -0.99810 D4 2.14571 0.00001 0.00000 0.00006 0.00006 2.14577 D5 -3.11829 0.00001 0.00000 0.00016 0.00016 -3.11813 D6 0.02558 0.00001 0.00000 0.00016 0.00016 0.02574 D7 -0.95380 0.00001 0.00000 0.00011 0.00011 -0.95368 D8 1.16554 0.00001 0.00000 0.00004 0.00004 1.16558 D9 -3.08079 0.00000 0.00000 0.00013 0.00013 -3.08066 D10 1.07230 0.00001 0.00000 0.00018 0.00018 1.07248 D11 -3.09155 0.00001 0.00000 0.00010 0.00010 -3.09144 D12 -1.05470 0.00001 0.00000 0.00020 0.00020 -1.05449 D13 -3.12412 0.00000 0.00000 -0.00019 -0.00019 -3.12431 D14 -1.00478 -0.00001 0.00000 -0.00027 -0.00027 -1.00505 D15 1.03207 -0.00001 0.00000 -0.00017 -0.00017 1.03190 D16 0.94875 -0.00001 0.00000 -0.00009 -0.00009 0.94866 D17 -1.07231 0.00000 0.00000 0.00010 0.00010 -1.07221 D18 3.11950 0.00000 0.00000 0.00006 0.00006 3.11956 D19 -1.07561 -0.00001 0.00000 -0.00017 -0.00017 -1.07578 D20 -3.09667 0.00001 0.00000 0.00003 0.00003 -3.09665 D21 1.09514 0.00000 0.00000 -0.00002 -0.00002 1.09512 D22 3.10039 -0.00001 0.00000 0.00002 0.00002 3.10040 D23 1.07932 0.00001 0.00000 0.00022 0.00022 1.07954 D24 -1.01205 0.00000 0.00000 0.00018 0.00018 -1.01188 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.13925 0.00000 0.00000 0.00000 0.00000 -3.13925 D27 3.13925 0.00000 0.00000 0.00000 0.00000 3.13925 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -1.00660 0.00001 0.00000 0.00010 0.00010 -1.00651 D30 0.99816 -0.00001 0.00000 -0.00006 -0.00006 0.99810 D31 3.11829 -0.00001 0.00000 -0.00016 -0.00016 3.11813 D32 2.13271 0.00001 0.00000 0.00010 0.00010 2.13281 D33 -2.14571 -0.00001 0.00000 -0.00006 -0.00006 -2.14577 D34 -0.02558 -0.00001 0.00000 -0.00016 -0.00016 -0.02574 D35 0.95380 -0.00001 0.00000 -0.00011 -0.00011 0.95368 D36 -1.16554 -0.00001 0.00000 -0.00004 -0.00004 -1.16558 D37 3.08079 0.00000 0.00000 -0.00013 -0.00013 3.08066 D38 -1.07230 -0.00001 0.00000 -0.00018 -0.00018 -1.07248 D39 3.09155 -0.00001 0.00000 -0.00010 -0.00010 3.09144 D40 1.05470 -0.00001 0.00000 -0.00020 -0.00020 1.05449 D41 3.12412 0.00000 0.00000 0.00019 0.00019 3.12431 D42 1.00478 0.00001 0.00000 0.00027 0.00027 1.00505 D43 -1.03207 0.00001 0.00000 0.00017 0.00017 -1.03190 D44 -0.94875 0.00001 0.00000 0.00009 0.00009 -0.94866 D45 1.07231 0.00000 0.00000 -0.00010 -0.00010 1.07221 D46 -3.11950 0.00000 0.00000 -0.00006 -0.00006 -3.11956 D47 1.07561 0.00001 0.00000 0.00017 0.00017 1.07578 D48 3.09667 -0.00001 0.00000 -0.00003 -0.00003 3.09665 D49 -1.09514 0.00000 0.00000 0.00002 0.00002 -1.09512 D50 -3.10039 0.00001 0.00000 -0.00002 -0.00002 -3.10040 D51 -1.07932 -0.00001 0.00000 -0.00022 -0.00022 -1.07954 D52 1.01205 0.00000 0.00000 -0.00018 -0.00018 1.01188 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.09995 0.00001 0.00000 0.00011 0.00011 -2.09984 D55 2.11167 0.00000 0.00000 -0.00009 -0.00009 2.11159 D56 2.09995 -0.00001 0.00000 -0.00011 -0.00011 2.09984 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.07156 -0.00001 0.00000 -0.00020 -0.00020 -2.07176 D59 -2.11167 0.00000 0.00000 0.00009 0.00009 -2.11159 D60 2.07156 0.00001 0.00000 0.00020 0.00020 2.07176 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.10787 0.00000 0.00000 -0.00025 -0.00025 2.10762 D64 -2.13325 0.00000 0.00000 0.00007 0.00007 -2.13319 D65 -2.10787 0.00000 0.00000 0.00025 0.00025 -2.10762 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.04206 0.00000 0.00000 0.00032 0.00032 2.04238 D68 2.13325 0.00000 0.00000 -0.00007 -0.00007 2.13319 D69 -2.04206 0.00000 0.00000 -0.00032 -0.00032 -2.04238 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -2.09101 0.00001 0.00000 0.00096 0.00096 -2.09005 D72 1.04632 0.00001 0.00000 0.00098 0.00098 1.04730 D73 -0.01458 0.00000 0.00000 0.00079 0.00079 -0.01378 D74 3.12274 0.00000 0.00000 0.00081 0.00081 3.12356 D75 2.08706 0.00001 0.00000 0.00112 0.00112 2.08818 D76 -1.05881 0.00001 0.00000 0.00114 0.00114 -1.05767 D77 2.09101 -0.00001 0.00000 -0.00096 -0.00096 2.09005 D78 -1.04632 -0.00001 0.00000 -0.00098 -0.00098 -1.04730 D79 0.01458 0.00000 0.00000 -0.00079 -0.00079 0.01378 D80 -3.12274 0.00000 0.00000 -0.00081 -0.00081 -3.12356 D81 -2.08706 -0.00001 0.00000 -0.00112 -0.00112 -2.08818 D82 1.05881 -0.00001 0.00000 -0.00114 -0.00114 1.05767 D83 -0.02506 0.00000 0.00000 0.00136 0.00136 -0.02371 D84 3.11262 0.00000 0.00000 0.00137 0.00137 3.11399 D85 0.02506 0.00000 0.00000 -0.00136 -0.00136 0.02371 D86 -3.11262 0.00000 0.00000 -0.00137 -0.00137 -3.11399 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001503 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-2.084833D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.513 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5554 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5593 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0927 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3393 -DE/DX = 0.0 ! ! R6 R(2,22) 1.0863 -DE/DX = 0.0 ! ! R7 R(3,4) 1.513 -DE/DX = 0.0 ! ! R8 R(3,21) 1.0863 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5554 -DE/DX = 0.0 ! ! R10 R(4,11) 1.5593 -DE/DX = 0.0 ! ! R11 R(4,20) 1.0927 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5567 -DE/DX = 0.0001 ! ! R13 R(5,9) 1.0943 -DE/DX = 0.0 ! ! R14 R(5,10) 1.0968 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0943 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0968 -DE/DX = 0.0 ! ! R17 R(11,12) 1.5393 -DE/DX = 0.0 ! ! R18 R(11,15) 1.5208 -DE/DX = 0.0001 ! ! R19 R(11,19) 1.0959 -DE/DX = 0.0 ! ! R20 R(12,13) 1.5208 -DE/DX = 0.0001 ! ! R21 R(12,18) 1.0959 -DE/DX = 0.0 ! ! R22 R(13,14) 1.3904 -DE/DX = -0.0001 ! ! R23 R(13,17) 1.1976 -DE/DX = 0.0 ! ! R24 R(14,15) 1.3904 -DE/DX = -0.0001 ! ! R25 R(15,16) 1.1976 -DE/DX = 0.0 ! ! A1 A(2,1,6) 108.1086 -DE/DX = 0.0 ! ! A2 A(2,1,12) 108.2564 -DE/DX = 0.0 ! ! A3 A(2,1,23) 112.6475 -DE/DX = 0.0 ! ! A4 A(6,1,12) 106.389 -DE/DX = 0.0 ! ! A5 A(6,1,23) 111.5012 -DE/DX = 0.0 ! ! A6 A(12,1,23) 109.6927 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.5042 -DE/DX = 0.0 ! ! A8 A(1,2,22) 121.41 -DE/DX = 0.0 ! ! A9 A(3,2,22) 124.0857 -DE/DX = 0.0 ! ! A10 A(2,3,4) 114.5042 -DE/DX = 0.0 ! ! A11 A(2,3,21) 124.0857 -DE/DX = 0.0 ! ! A12 A(4,3,21) 121.41 -DE/DX = 0.0 ! ! A13 A(3,4,5) 108.1086 -DE/DX = 0.0 ! ! A14 A(3,4,11) 108.2564 -DE/DX = 0.0 ! ! A15 A(3,4,20) 112.6475 -DE/DX = 0.0 ! ! A16 A(5,4,11) 106.389 -DE/DX = 0.0 ! ! A17 A(5,4,20) 111.5012 -DE/DX = 0.0 ! ! A18 A(11,4,20) 109.6927 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.4848 -DE/DX = 0.0 ! ! A20 A(4,5,9) 109.0239 -DE/DX = 0.0 ! ! A21 A(4,5,10) 109.508 -DE/DX = 0.0 ! ! A22 A(6,5,9) 110.8552 -DE/DX = 0.0 ! ! A23 A(6,5,10) 110.963 -DE/DX = 0.0 ! ! A24 A(9,5,10) 106.9527 -DE/DX = 0.0 ! ! A25 A(1,6,5) 109.4848 -DE/DX = 0.0 ! ! A26 A(1,6,7) 109.0239 -DE/DX = 0.0 ! ! A27 A(1,6,8) 109.508 -DE/DX = 0.0 ! ! A28 A(5,6,7) 110.8552 -DE/DX = 0.0 ! ! A29 A(5,6,8) 110.963 -DE/DX = 0.0 ! ! A30 A(7,6,8) 106.9527 -DE/DX = 0.0 ! ! A31 A(4,11,12) 109.7732 -DE/DX = 0.0 ! ! A32 A(4,11,15) 112.4528 -DE/DX = 0.0 ! ! A33 A(4,11,19) 109.286 -DE/DX = 0.0 ! ! A34 A(12,11,15) 104.436 -DE/DX = 0.0 ! ! A35 A(12,11,19) 112.9397 -DE/DX = 0.0 ! ! A36 A(15,11,19) 107.923 -DE/DX = 0.0 ! ! A37 A(1,12,11) 109.7732 -DE/DX = 0.0 ! ! A38 A(1,12,13) 112.4528 -DE/DX = 0.0 ! ! A39 A(1,12,18) 109.286 -DE/DX = 0.0 ! ! A40 A(11,12,13) 104.436 -DE/DX = 0.0 ! ! A41 A(11,12,18) 112.9397 -DE/DX = 0.0 ! ! A42 A(13,12,18) 107.923 -DE/DX = 0.0 ! ! A43 A(12,13,14) 109.8384 -DE/DX = 0.0 ! ! A44 A(12,13,17) 128.623 -DE/DX = 0.0 ! ! A45 A(14,13,17) 121.5382 -DE/DX = 0.0 ! ! A46 A(13,14,15) 111.4315 -DE/DX = 0.0001 ! ! A47 A(11,15,14) 109.8384 -DE/DX = 0.0 ! ! A48 A(11,15,16) 128.623 -DE/DX = 0.0 ! ! A49 A(14,15,16) 121.5382 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 57.674 -DE/DX = 0.0 ! ! D2 D(6,1,2,22) -122.1955 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -57.1903 -DE/DX = 0.0 ! ! D4 D(12,1,2,22) 122.9402 -DE/DX = 0.0 ! ! D5 D(23,1,2,3) -178.6647 -DE/DX = 0.0 ! ! D6 D(23,1,2,22) 1.4658 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -54.6487 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 66.7807 -DE/DX = 0.0 ! ! D9 D(2,1,6,8) -176.5164 -DE/DX = 0.0 ! ! D10 D(12,1,6,5) 61.4381 -DE/DX = 0.0 ! ! D11 D(12,1,6,7) -177.1325 -DE/DX = 0.0 ! ! D12 D(12,1,6,8) -60.4296 -DE/DX = 0.0 ! ! D13 D(23,1,6,5) -178.999 -DE/DX = 0.0 ! ! D14 D(23,1,6,7) -57.5696 -DE/DX = 0.0 ! ! D15 D(23,1,6,8) 59.1333 -DE/DX = 0.0 ! ! D16 D(2,1,12,11) 54.3596 -DE/DX = 0.0 ! ! D17 D(2,1,12,13) -61.4389 -DE/DX = 0.0 ! ! D18 D(2,1,12,18) 178.7342 -DE/DX = 0.0 ! ! D19 D(6,1,12,11) -61.6278 -DE/DX = 0.0 ! ! D20 D(6,1,12,13) -177.4263 -DE/DX = 0.0 ! ! D21 D(6,1,12,18) 62.7468 -DE/DX = 0.0 ! ! D22 D(23,1,12,11) 177.639 -DE/DX = 0.0 ! ! D23 D(23,1,12,13) 61.8405 -DE/DX = 0.0 ! ! D24 D(23,1,12,18) -57.9864 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D26 D(1,2,3,21) -179.8656 -DE/DX = 0.0 ! ! D27 D(22,2,3,4) 179.8656 -DE/DX = 0.0 ! ! D28 D(22,2,3,21) 0.0 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -57.674 -DE/DX = 0.0 ! ! D30 D(2,3,4,11) 57.1903 -DE/DX = 0.0 ! ! D31 D(2,3,4,20) 178.6647 -DE/DX = 0.0 ! ! D32 D(21,3,4,5) 122.1955 -DE/DX = 0.0 ! ! D33 D(21,3,4,11) -122.9402 -DE/DX = 0.0 ! ! D34 D(21,3,4,20) -1.4658 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 54.6487 -DE/DX = 0.0 ! ! D36 D(3,4,5,9) -66.7807 -DE/DX = 0.0 ! ! D37 D(3,4,5,10) 176.5164 -DE/DX = 0.0 ! ! D38 D(11,4,5,6) -61.4381 -DE/DX = 0.0 ! ! D39 D(11,4,5,9) 177.1325 -DE/DX = 0.0 ! ! D40 D(11,4,5,10) 60.4296 -DE/DX = 0.0 ! ! D41 D(20,4,5,6) 178.999 -DE/DX = 0.0 ! ! D42 D(20,4,5,9) 57.5696 -DE/DX = 0.0 ! ! D43 D(20,4,5,10) -59.1333 -DE/DX = 0.0 ! ! D44 D(3,4,11,12) -54.3596 -DE/DX = 0.0 ! ! D45 D(3,4,11,15) 61.4389 -DE/DX = 0.0 ! ! D46 D(3,4,11,19) -178.7342 -DE/DX = 0.0 ! ! D47 D(5,4,11,12) 61.6278 -DE/DX = 0.0 ! ! D48 D(5,4,11,15) 177.4263 -DE/DX = 0.0 ! ! D49 D(5,4,11,19) -62.7468 -DE/DX = 0.0 ! ! D50 D(20,4,11,12) -177.639 -DE/DX = 0.0 ! ! D51 D(20,4,11,15) -61.8405 -DE/DX = 0.0 ! ! D52 D(20,4,11,19) 57.9864 -DE/DX = 0.0 ! ! D53 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D54 D(4,5,6,7) -120.3181 -DE/DX = 0.0 ! ! D55 D(4,5,6,8) 120.99 -DE/DX = 0.0 ! ! D56 D(9,5,6,1) 120.3181 -DE/DX = 0.0 ! ! D57 D(9,5,6,7) 0.0 -DE/DX = 0.0 ! ! D58 D(9,5,6,8) -118.6919 -DE/DX = 0.0 ! ! D59 D(10,5,6,1) -120.99 -DE/DX = 0.0 ! ! D60 D(10,5,6,7) 118.6919 -DE/DX = 0.0 ! ! D61 D(10,5,6,8) 0.0 -DE/DX = 0.0 ! ! D62 D(4,11,12,1) 0.0 -DE/DX = 0.0 ! ! D63 D(4,11,12,13) 120.7723 -DE/DX = 0.0 ! ! D64 D(4,11,12,18) -122.2264 -DE/DX = 0.0 ! ! D65 D(15,11,12,1) -120.7723 -DE/DX = 0.0 ! ! D66 D(15,11,12,13) 0.0 -DE/DX = 0.0 ! ! D67 D(15,11,12,18) 117.0013 -DE/DX = 0.0 ! ! D68 D(19,11,12,1) 122.2264 -DE/DX = 0.0 ! ! D69 D(19,11,12,13) -117.0013 -DE/DX = 0.0 ! ! D70 D(19,11,12,18) 0.0 -DE/DX = 0.0 ! ! D71 D(4,11,15,14) -119.8058 -DE/DX = 0.0 ! ! D72 D(4,11,15,16) 59.9495 -DE/DX = 0.0 ! ! D73 D(12,11,15,14) -0.8352 -DE/DX = 0.0 ! ! D74 D(12,11,15,16) 178.9201 -DE/DX = 0.0 ! ! D75 D(19,11,15,14) 119.5796 -DE/DX = 0.0 ! ! D76 D(19,11,15,16) -60.6651 -DE/DX = 0.0 ! ! D77 D(1,12,13,14) 119.8058 -DE/DX = 0.0 ! ! D78 D(1,12,13,17) -59.9495 -DE/DX = 0.0 ! ! D79 D(11,12,13,14) 0.8352 -DE/DX = 0.0 ! ! D80 D(11,12,13,17) -178.9201 -DE/DX = 0.0 ! ! D81 D(18,12,13,14) -119.5796 -DE/DX = 0.0 ! ! D82 D(18,12,13,17) 60.6651 -DE/DX = 0.0 ! ! D83 D(12,13,14,15) -1.4359 -DE/DX = 0.0 ! ! D84 D(17,13,14,15) 178.3397 -DE/DX = 0.0 ! ! D85 D(13,14,15,11) 1.4359 -DE/DX = 0.0 ! ! 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UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED AND SO TRANSFORMED IT IS LITERATURE. -- JOHN BURROUGHS Job cpu time: 0 days 0 hours 18 minutes 59.6 seconds. File lengths (MBytes): RWF= 83 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 30 20:01:17 2018.