Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/632218/Gau-10698.inp" -scrdir="/scratch/webmo-13362/632218/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 10699. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 23-Jul-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=ethanol) Geom=Connec tivity ---------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=4,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=4/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=4,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=4/2; 7//1,2,3,16; 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; -------------------------------- C14H12O2 benzoin G (PCM=ethanol) -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 7 A9 8 D8 0 H 5 B11 4 A10 3 D9 0 H 4 B12 5 A11 6 D10 0 O 2 B13 1 A12 3 D11 0 C 1 B14 2 A13 3 D12 0 C 15 B15 1 A14 2 D13 0 C 16 B16 15 A15 1 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 15 B19 16 A18 17 D17 0 H 20 B20 15 A19 16 D18 0 H 19 B21 20 A20 15 D19 0 H 18 B22 19 A21 20 D20 0 H 17 B23 18 A22 19 D21 0 H 16 B24 15 A23 20 D22 0 O 1 B25 2 A24 3 D23 0 H 26 B26 1 A25 2 D24 0 H 1 B27 2 A26 3 D25 0 Variables: B1 1.55055 B2 1.49523 B3 1.40055 B4 1.39081 B5 1.3909 B6 1.3946 B7 1.40116 B8 1.0822 B9 1.0831 B10 1.08327 B11 1.08285 B12 1.08256 B13 1.21558 B14 1.50711 B15 1.39464 B16 1.39196 B17 1.39152 B18 1.39278 B19 1.39536 B20 1.08231 B21 1.08367 B22 1.08352 B23 1.08351 B24 1.08477 B25 1.43508 B26 0.96571 B27 1.09412 A1 117.69631 A2 122.68804 A3 120.35366 A4 120.07643 A5 119.99558 A6 119.03002 A7 118.83559 A8 119.927 A9 120.02123 A10 119.74349 A11 118.69739 A12 121.25731 A13 112.92402 A14 119.49125 A15 120.62373 A16 120.01236 A17 119.63935 A18 119.09366 A19 119.64712 A20 119.71016 A21 120.17993 A22 120.1842 A23 119.77004 A24 107.91087 A25 109.24135 A26 108.64034 D1 -22.24937 D2 -178.87119 D3 -0.56304 D4 0.39969 D5 0.15173 D6 -179.9431 D7 179.40955 D8 -179.77046 D9 179.28414 D10 -178.95499 D11 177.28933 D12 -48.82862 D13 -94.33107 D14 178.75121 D15 0.4539 D16 -0.12286 D17 -0.38029 D18 -179.61892 D19 -179.76226 D20 179.99267 D21 -179.57698 D22 179.45497 D23 71.90767 D24 62.77231 D25 -168.76384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5506 estimate D2E/DX2 ! ! R2 R(1,15) 1.5071 estimate D2E/DX2 ! ! R3 R(1,26) 1.4351 estimate D2E/DX2 ! ! R4 R(1,28) 1.0941 estimate D2E/DX2 ! ! R5 R(2,3) 1.4952 estimate D2E/DX2 ! ! R6 R(2,14) 1.2156 estimate D2E/DX2 ! ! R7 R(3,4) 1.4006 estimate D2E/DX2 ! ! R8 R(3,8) 1.4012 estimate D2E/DX2 ! ! R9 R(4,5) 1.3908 estimate D2E/DX2 ! ! R10 R(4,13) 1.0826 estimate D2E/DX2 ! ! R11 R(5,6) 1.3909 estimate D2E/DX2 ! ! R12 R(5,12) 1.0829 estimate D2E/DX2 ! ! R13 R(6,7) 1.3946 estimate D2E/DX2 ! ! R14 R(6,11) 1.0833 estimate D2E/DX2 ! ! R15 R(7,8) 1.3863 estimate D2E/DX2 ! ! R16 R(7,10) 1.0831 estimate D2E/DX2 ! ! R17 R(8,9) 1.0822 estimate D2E/DX2 ! ! R18 R(15,16) 1.3946 estimate D2E/DX2 ! ! R19 R(15,20) 1.3954 estimate D2E/DX2 ! ! R20 R(16,17) 1.392 estimate D2E/DX2 ! ! R21 R(16,25) 1.0848 estimate D2E/DX2 ! ! R22 R(17,18) 1.3915 estimate D2E/DX2 ! ! R23 R(17,24) 1.0835 estimate D2E/DX2 ! ! R24 R(18,19) 1.3928 estimate D2E/DX2 ! ! R25 R(18,23) 1.0835 estimate D2E/DX2 ! ! R26 R(19,20) 1.3911 estimate D2E/DX2 ! ! R27 R(19,22) 1.0837 estimate D2E/DX2 ! ! R28 R(20,21) 1.0823 estimate D2E/DX2 ! ! R29 R(26,27) 0.9657 estimate D2E/DX2 ! ! A1 A(2,1,15) 112.924 estimate D2E/DX2 ! ! A2 A(2,1,26) 107.9109 estimate D2E/DX2 ! ! A3 A(2,1,28) 108.6403 estimate D2E/DX2 ! ! A4 A(15,1,26) 109.1548 estimate D2E/DX2 ! ! A5 A(15,1,28) 108.1196 estimate D2E/DX2 ! ! A6 A(26,1,28) 110.08 estimate D2E/DX2 ! ! A7 A(1,2,3) 117.6963 estimate D2E/DX2 ! ! A8 A(1,2,14) 121.2573 estimate D2E/DX2 ! ! A9 A(3,2,14) 120.9898 estimate D2E/DX2 ! ! A10 A(2,3,4) 122.688 estimate D2E/DX2 ! ! A11 A(2,3,8) 118.275 estimate D2E/DX2 ! ! A12 A(4,3,8) 119.03 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.3537 estimate D2E/DX2 ! ! A14 A(3,4,13) 120.929 estimate D2E/DX2 ! ! A15 A(5,4,13) 118.6974 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.0764 estimate D2E/DX2 ! ! A17 A(4,5,12) 119.7435 estimate D2E/DX2 ! ! A18 A(6,5,12) 120.1799 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.9956 estimate D2E/DX2 ! ! A20 A(5,6,11) 119.9832 estimate D2E/DX2 ! ! A21 A(7,6,11) 120.0212 estimate D2E/DX2 ! ! A22 A(6,7,8) 120.0144 estimate D2E/DX2 ! ! A23 A(6,7,10) 120.0586 estimate D2E/DX2 ! ! A24 A(8,7,10) 119.927 estimate D2E/DX2 ! ! A25 A(3,8,7) 120.5259 estimate D2E/DX2 ! ! A26 A(3,8,9) 118.8356 estimate D2E/DX2 ! ! A27 A(7,8,9) 120.6374 estimate D2E/DX2 ! ! A28 A(1,15,16) 119.4913 estimate D2E/DX2 ! ! A29 A(1,15,20) 121.4092 estimate D2E/DX2 ! ! A30 A(16,15,20) 119.0937 estimate D2E/DX2 ! ! A31 A(15,16,17) 120.6237 estimate D2E/DX2 ! ! A32 A(15,16,25) 119.77 estimate D2E/DX2 ! ! A33 A(17,16,25) 119.606 estimate D2E/DX2 ! ! A34 A(16,17,18) 120.0124 estimate D2E/DX2 ! ! A35 A(16,17,24) 119.8012 estimate D2E/DX2 ! ! A36 A(18,17,24) 120.1842 estimate D2E/DX2 ! ! A37 A(17,18,19) 119.6393 estimate D2E/DX2 ! ! A38 A(17,18,23) 120.1802 estimate D2E/DX2 ! ! A39 A(19,18,23) 120.1799 estimate D2E/DX2 ! ! A40 A(18,19,20) 120.2742 estimate D2E/DX2 ! ! A41 A(18,19,22) 120.0155 estimate D2E/DX2 ! ! A42 A(20,19,22) 119.7102 estimate D2E/DX2 ! ! A43 A(15,20,19) 120.3546 estimate D2E/DX2 ! ! A44 A(15,20,21) 119.6471 estimate D2E/DX2 ! ! A45 A(19,20,21) 119.9971 estimate D2E/DX2 ! ! A46 A(1,26,27) 109.2414 estimate D2E/DX2 ! ! D1 D(15,1,2,3) -48.8286 estimate D2E/DX2 ! ! D2 D(15,1,2,14) 128.4607 estimate D2E/DX2 ! ! D3 D(26,1,2,3) 71.9077 estimate D2E/DX2 ! ! D4 D(26,1,2,14) -110.803 estimate D2E/DX2 ! ! D5 D(28,1,2,3) -168.7638 estimate D2E/DX2 ! ! D6 D(28,1,2,14) 8.5255 estimate D2E/DX2 ! ! D7 D(2,1,15,16) -94.3311 estimate D2E/DX2 ! ! D8 D(2,1,15,20) 84.7797 estimate D2E/DX2 ! ! D9 D(26,1,15,16) 145.644 estimate D2E/DX2 ! ! D10 D(26,1,15,20) -35.2453 estimate D2E/DX2 ! ! D11 D(28,1,15,16) 25.9028 estimate D2E/DX2 ! ! D12 D(28,1,15,20) -154.9864 estimate D2E/DX2 ! ! D13 D(2,1,26,27) 62.7723 estimate D2E/DX2 ! ! D14 D(15,1,26,27) -174.1617 estimate D2E/DX2 ! ! D15 D(28,1,26,27) -55.6386 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -22.2494 estimate D2E/DX2 ! ! D17 D(1,2,3,8) 158.7207 estimate D2E/DX2 ! ! D18 D(14,2,3,4) 160.4537 estimate D2E/DX2 ! ! D19 D(14,2,3,8) -18.5763 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -178.8712 estimate D2E/DX2 ! ! D21 D(2,3,4,13) -0.5156 estimate D2E/DX2 ! ! D22 D(8,3,4,5) 0.1517 estimate D2E/DX2 ! ! D23 D(8,3,4,13) 178.5074 estimate D2E/DX2 ! ! D24 D(2,3,8,7) 179.4918 estimate D2E/DX2 ! ! D25 D(2,3,8,9) -0.8768 estimate D2E/DX2 ! ! D26 D(4,3,8,7) 0.4256 estimate D2E/DX2 ! ! D27 D(4,3,8,9) -179.9431 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -0.563 estimate D2E/DX2 ! ! D29 D(3,4,5,12) 179.2841 estimate D2E/DX2 ! ! D30 D(13,4,5,6) -178.955 estimate D2E/DX2 ! ! D31 D(13,4,5,12) 0.8922 estimate D2E/DX2 ! ! D32 D(4,5,6,7) 0.3997 estimate D2E/DX2 ! ! D33 D(4,5,6,11) -179.6542 estimate D2E/DX2 ! ! D34 D(12,5,6,7) -179.4468 estimate D2E/DX2 ! ! D35 D(12,5,6,11) 0.4993 estimate D2E/DX2 ! ! D36 D(5,6,7,8) 0.1756 estimate D2E/DX2 ! ! D37 D(5,6,7,10) -179.8243 estimate D2E/DX2 ! ! D38 D(11,6,7,8) -179.7705 estimate D2E/DX2 ! ! D39 D(11,6,7,10) 0.2296 estimate D2E/DX2 ! ! D40 D(6,7,8,3) -0.5904 estimate D2E/DX2 ! ! D41 D(6,7,8,9) 179.7849 estimate D2E/DX2 ! ! D42 D(10,7,8,3) 179.4096 estimate D2E/DX2 ! ! D43 D(10,7,8,9) -0.2151 estimate D2E/DX2 ! ! D44 D(1,15,16,17) 178.7512 estimate D2E/DX2 ! ! D45 D(1,15,16,25) -1.4135 estimate D2E/DX2 ! ! D46 D(20,15,16,17) -0.3803 estimate D2E/DX2 ! ! D47 D(20,15,16,25) 179.455 estimate D2E/DX2 ! ! D48 D(1,15,20,19) -179.1346 estimate D2E/DX2 ! ! D49 D(1,15,20,21) 1.2668 estimate D2E/DX2 ! ! D50 D(16,15,20,19) -0.0204 estimate D2E/DX2 ! ! D51 D(16,15,20,21) -179.6189 estimate D2E/DX2 ! ! D52 D(15,16,17,18) 0.4539 estimate D2E/DX2 ! ! D53 D(15,16,17,24) 179.9101 estimate D2E/DX2 ! ! D54 D(25,16,17,18) -179.3816 estimate D2E/DX2 ! ! D55 D(25,16,17,24) 0.0746 estimate D2E/DX2 ! ! D56 D(16,17,18,19) -0.1229 estimate D2E/DX2 ! ! D57 D(16,17,18,23) 179.6086 estimate D2E/DX2 ! ! D58 D(24,17,18,19) -179.577 estimate D2E/DX2 ! ! D59 D(24,17,18,23) 0.1545 estimate D2E/DX2 ! ! D60 D(17,18,19,20) -0.2758 estimate D2E/DX2 ! ! D61 D(17,18,19,22) 179.8352 estimate D2E/DX2 ! ! D62 D(23,18,19,20) 179.9927 estimate D2E/DX2 ! ! D63 D(23,18,19,22) 0.1037 estimate D2E/DX2 ! ! D64 D(18,19,20,15) 0.3484 estimate D2E/DX2 ! ! D65 D(18,19,20,21) 179.9455 estimate D2E/DX2 ! ! D66 D(22,19,20,15) -179.7623 estimate D2E/DX2 ! ! D67 D(22,19,20,21) -0.1652 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 152 maximum allowed number of steps= 168. 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 1.550553 3 6 0 1.323911 0.000000 2.245513 4 6 0 2.500704 -0.446315 1.631097 5 6 0 3.702489 -0.446796 2.331145 6 6 0 3.744113 0.008182 3.644871 7 6 0 2.578290 0.457728 4.264284 8 6 0 1.377165 0.447829 3.572110 9 1 0 0.465819 0.791126 4.044085 10 1 0 2.610059 0.814904 5.286306 11 1 0 4.682039 0.012386 4.186861 12 1 0 4.604193 -0.804887 1.850245 13 1 0 2.490505 -0.821245 0.615592 14 8 0 -1.037969 0.049143 2.181295 15 6 0 0.913796 1.044873 -0.587036 16 6 0 0.395396 2.290854 -0.938896 17 6 0 1.222959 3.282002 -1.458826 18 6 0 2.579568 3.031331 -1.640789 19 6 0 3.102116 1.786715 -1.297716 20 6 0 2.275213 0.800067 -0.770488 21 1 0 2.685853 -0.165825 -0.506262 22 1 0 4.157195 1.584021 -1.439369 23 1 0 3.225044 3.798746 -2.051213 24 1 0 0.805818 4.244777 -1.729097 25 1 0 -0.663023 2.489986 -0.809202 26 8 0 0.424065 -1.298017 -0.441341 27 1 0 -0.212705 -1.959593 -0.142273 28 1 0 -1.016853 0.202009 -0.349709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550553 0.000000 3 C 2.606736 1.495230 0.000000 4 C 3.018807 2.541497 1.400552 0.000000 5 C 4.397987 3.810167 2.421691 1.390811 0.000000 6 C 5.225278 4.290060 2.795647 2.409962 1.390903 7 C 5.004120 3.771132 2.420417 2.785137 2.412263 8 C 3.854491 2.486730 1.401159 2.414408 2.783429 9 H 4.146986 2.657173 2.144076 3.390358 3.865571 10 H 5.951597 4.629506 3.400686 3.868228 3.393857 11 H 6.281038 5.373244 3.878917 3.391246 2.148033 12 H 5.026912 4.683615 3.400637 2.145056 1.082851 13 H 2.693699 2.784100 2.166109 1.082556 2.133598 14 O 2.416163 1.215578 2.363264 3.615301 4.768684 15 C 1.507115 2.548739 3.046850 3.108382 4.303216 16 C 2.507165 3.406128 4.031205 4.304565 5.396736 17 C 3.794119 4.617740 4.950137 5.008054 5.866505 18 C 4.305268 5.101745 5.086157 4.775509 5.397646 19 C 3.807827 4.574726 4.348430 3.731765 4.303215 20 C 2.531868 3.347227 3.262107 2.715129 3.634819 21 H 2.738176 3.387003 3.074841 2.163622 3.027106 22 H 4.675807 5.360133 4.910700 4.036582 4.306711 23 H 5.388771 6.148504 6.042072 5.666094 6.120265 24 H 4.653736 5.424351 5.838157 6.014141 6.847418 25 H 2.700822 3.494005 4.413527 4.958436 6.127329 26 O 1.435083 2.415020 3.116690 3.054967 4.377136 27 H 1.976231 2.598251 3.450032 3.577351 4.871868 28 H 1.094118 2.164669 3.500738 4.088658 5.466271 6 7 8 9 10 6 C 0.000000 7 C 1.394600 0.000000 8 C 2.408532 1.386328 0.000000 9 H 3.394051 2.149924 1.082203 0.000000 10 H 2.152020 1.083103 2.143185 2.478193 0.000000 11 H 1.083271 2.151762 3.389649 4.289910 2.479096 12 H 2.149768 3.395006 3.866242 4.948367 4.290317 13 H 3.381717 3.867355 3.404566 4.295772 4.950439 14 O 5.001204 4.193223 2.815348 2.506373 4.851349 15 C 5.195619 5.162421 4.227253 4.659652 6.117708 16 C 6.118449 5.932829 4.970894 5.204252 6.770251 17 C 6.566722 6.524372 5.776386 6.087672 7.314877 18 C 6.199500 6.441531 5.940924 6.465620 7.273110 19 C 5.291928 5.742512 5.336973 6.039545 6.673522 20 C 4.720184 5.055490 4.448451 5.143354 6.066061 21 H 4.287434 4.812327 4.326933 5.152665 5.875493 22 H 5.338858 6.024379 5.842467 6.657568 6.944054 23 H 6.861718 7.173994 6.801843 7.335650 7.944854 24 H 7.447271 7.307805 6.545689 6.735944 8.014686 25 H 6.739507 6.354246 5.246777 5.264485 7.118580 26 O 5.424574 5.465001 4.479304 4.948263 6.484516 27 H 5.819880 5.748987 4.703191 5.054943 6.718281 28 H 6.217800 5.854860 4.601349 4.674484 6.730141 11 12 13 14 15 11 H 0.000000 12 H 2.476645 0.000000 13 H 4.272203 2.447920 0.000000 14 O 6.061529 5.716026 3.957162 0.000000 15 C 6.168936 4.793849 2.722999 3.530513 0.000000 16 C 7.059752 5.922575 4.060920 4.100658 1.394636 17 C 7.384402 6.251828 4.769331 5.367835 2.420814 18 C 6.891728 5.568033 4.465594 6.048830 2.798430 19 C 5.977038 4.345376 3.291849 5.680051 2.417466 20 C 5.566736 3.855939 2.143880 4.500454 1.395364 21 H 5.103127 3.105085 1.313885 4.597393 2.147674 22 H 5.865148 4.090018 3.575755 6.515734 3.396585 23 H 7.441298 6.190062 5.384767 7.081449 3.881945 24 H 8.242377 7.262124 5.830979 6.024455 3.399316 25 H 7.724560 6.758136 4.789470 3.878321 2.150364 26 O 6.423998 4.792496 2.369514 3.290989 2.397957 27 H 6.825585 5.339100 3.029446 3.180417 3.239388 28 H 7.286548 6.119624 3.778944 2.535704 2.119941 16 17 18 19 20 16 C 0.000000 17 C 1.391963 0.000000 18 C 2.410719 1.391522 0.000000 19 C 2.776552 2.406880 1.392776 0.000000 20 C 2.405103 2.782274 2.414249 1.391119 0.000000 21 H 3.386537 3.864576 3.394150 2.147577 1.082307 22 H 3.860209 3.390171 2.150392 1.083670 2.145656 23 H 3.393802 2.150882 1.083518 2.152008 3.396250 24 H 2.147250 1.083508 2.150916 3.391334 3.865758 25 H 1.084769 2.146212 3.391015 3.861283 3.389772 26 O 3.623310 4.759210 4.982783 4.173836 2.817276 27 H 4.367000 5.591847 5.911993 5.133996 3.768304 28 H 2.589374 3.966516 4.754597 4.513969 3.372303 21 22 23 24 25 21 H 0.000000 22 H 2.469311 0.000000 23 H 4.288989 2.479570 0.000000 24 H 4.948057 4.288974 2.480999 0.000000 25 H 4.284866 4.944935 4.286316 2.466372 0.000000 26 O 2.530170 4.820629 6.034415 5.703212 3.958036 27 H 3.428080 5.773706 6.972850 6.484567 4.521762 28 H 3.724224 5.465170 5.815954 4.644224 2.360332 26 27 28 26 O 0.000000 27 H 0.965712 0.000000 28 H 2.081999 2.315644 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737029 1.678113 0.483766 2 6 0 0.650200 1.677342 -0.208917 3 6 0 1.469083 0.429225 -0.123211 4 6 0 1.282588 -0.530409 0.879719 5 6 0 2.088041 -1.663265 0.927012 6 6 0 3.077953 -1.855219 -0.031026 7 6 0 3.269192 -0.907007 -1.035631 8 6 0 2.475254 0.228693 -1.077492 9 1 0 2.617226 0.972649 -1.850498 10 1 0 4.037853 -1.056838 -1.783844 11 1 0 3.700736 -2.740878 0.003970 12 1 0 1.942878 -2.393185 1.713594 13 1 0 0.530447 -0.394976 1.646445 14 8 0 1.039257 2.638877 -0.842727 15 6 0 -1.566260 0.467927 0.138485 16 6 0 -2.483039 0.540235 -0.909989 17 6 0 -3.242444 -0.570754 -1.265756 18 6 0 -3.097668 -1.765469 -0.567164 19 6 0 -2.188708 -1.842138 0.485327 20 6 0 -1.424569 -0.733279 0.834236 21 1 0 -0.720209 -0.797597 1.653459 22 1 0 -2.072971 -2.768720 1.035230 23 1 0 -3.691980 -2.630117 -0.837700 24 1 0 -3.951869 -0.499264 -2.081597 25 1 0 -2.608473 1.471161 -1.452546 26 8 0 -0.522029 1.712501 1.902235 27 1 0 -0.070626 2.533625 2.135885 28 1 0 -1.286391 2.569140 0.165387 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7788413 0.4398618 0.3572376 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1031.7086479068 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.01D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Inv3: Mode=1 IEnd= 13280448. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2104. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1142 58. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2104. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-14 for 2045 2031. Error on total polarization charges = 0.01779 SCF Done: E(RB3LYP) = -691.340557227 A.U. after 14 cycles NFock= 14 Conv=0.91D-08 -V/T= 2.0039 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14934 -19.13452 -10.27801 -10.24785 -10.19511 Alpha occ. eigenvalues -- -10.19363 -10.18870 -10.18827 -10.18671 -10.18403 Alpha occ. eigenvalues -- -10.18390 -10.18376 -10.18143 -10.18104 -10.18062 Alpha occ. eigenvalues -- -10.17945 -1.06989 -1.04558 -0.87760 -0.87030 Alpha occ. eigenvalues -- -0.79573 -0.77125 -0.76664 -0.75601 -0.71202 Alpha occ. eigenvalues -- -0.64604 -0.63480 -0.61545 -0.60227 -0.57148 Alpha occ. eigenvalues -- -0.55397 -0.53307 -0.50780 -0.49449 -0.48531 Alpha occ. eigenvalues -- -0.46467 -0.45780 -0.45394 -0.44643 -0.44180 Alpha occ. eigenvalues -- -0.43900 -0.42284 -0.40895 -0.38903 -0.37820 Alpha occ. eigenvalues -- -0.37671 -0.37342 -0.36471 -0.35385 -0.33915 Alpha occ. eigenvalues -- -0.32148 -0.28446 -0.27477 -0.27133 -0.25895 Alpha occ. eigenvalues -- -0.25093 Alpha virt. eigenvalues -- -0.08049 -0.03434 -0.02326 -0.01156 -0.00246 Alpha virt. eigenvalues -- 0.00418 0.01289 0.01621 0.02326 0.03277 Alpha virt. eigenvalues -- 0.03749 0.04058 0.04143 0.04477 0.05397 Alpha virt. eigenvalues -- 0.05916 0.06561 0.06846 0.07630 0.08138 Alpha virt. eigenvalues -- 0.08312 0.09253 0.10041 0.10173 0.10686 Alpha virt. eigenvalues -- 0.11205 0.11681 0.12083 0.12464 0.12709 Alpha virt. eigenvalues -- 0.13149 0.13852 0.14381 0.14654 0.15209 Alpha virt. eigenvalues -- 0.15269 0.15827 0.15943 0.16226 0.16699 Alpha virt. eigenvalues -- 0.17061 0.17488 0.17956 0.18111 0.18630 Alpha virt. eigenvalues -- 0.18903 0.19419 0.19600 0.19769 0.20082 Alpha virt. eigenvalues -- 0.20723 0.21136 0.21401 0.21599 0.21874 Alpha virt. eigenvalues -- 0.22148 0.22371 0.22662 0.23150 0.23575 Alpha virt. eigenvalues -- 0.23687 0.23999 0.24171 0.24660 0.25077 Alpha virt. eigenvalues -- 0.25577 0.26323 0.26666 0.27185 0.27474 Alpha virt. eigenvalues -- 0.27721 0.28336 0.28727 0.28845 0.29196 Alpha virt. eigenvalues -- 0.29718 0.30305 0.30663 0.31343 0.31890 Alpha virt. eigenvalues -- 0.32414 0.33177 0.33550 0.33687 0.34216 Alpha virt. eigenvalues -- 0.35308 0.35828 0.36321 0.36537 0.38466 Alpha virt. eigenvalues -- 0.38723 0.40593 0.40690 0.42237 0.43477 Alpha virt. eigenvalues -- 0.44313 0.46776 0.47259 0.47962 0.48819 Alpha virt. eigenvalues -- 0.49589 0.49955 0.50385 0.51216 0.51644 Alpha virt. eigenvalues -- 0.51767 0.52420 0.52581 0.53208 0.53614 Alpha virt. eigenvalues -- 0.54506 0.55400 0.56985 0.57011 0.57613 Alpha virt. eigenvalues -- 0.58220 0.59372 0.59559 0.60567 0.61369 Alpha virt. eigenvalues -- 0.62191 0.62662 0.62846 0.63396 0.63584 Alpha virt. eigenvalues -- 0.63673 0.64397 0.64738 0.65159 0.65514 Alpha virt. eigenvalues -- 0.66010 0.67246 0.67710 0.68601 0.68922 Alpha virt. eigenvalues -- 0.69422 0.70023 0.70744 0.71056 0.71970 Alpha virt. eigenvalues -- 0.72982 0.73101 0.73907 0.74335 0.74929 Alpha virt. eigenvalues -- 0.76008 0.76645 0.77230 0.78511 0.79054 Alpha virt. eigenvalues -- 0.79472 0.79804 0.80383 0.80998 0.81232 Alpha virt. eigenvalues -- 0.81563 0.81779 0.81933 0.82642 0.83204 Alpha virt. eigenvalues -- 0.83742 0.84427 0.85041 0.86031 0.86636 Alpha virt. eigenvalues -- 0.87123 0.88224 0.89654 0.91385 0.92026 Alpha virt. eigenvalues -- 0.94072 0.96353 0.97904 0.98910 1.00181 Alpha virt. eigenvalues -- 1.02898 1.03482 1.04980 1.06025 1.06087 Alpha virt. eigenvalues -- 1.06613 1.08841 1.09727 1.10509 1.12289 Alpha virt. eigenvalues -- 1.13541 1.16249 1.17057 1.17738 1.18011 Alpha virt. eigenvalues -- 1.19445 1.19898 1.20927 1.21105 1.21955 Alpha virt. eigenvalues -- 1.23267 1.24380 1.24738 1.24957 1.26881 Alpha virt. eigenvalues -- 1.29154 1.30079 1.30767 1.31179 1.31765 Alpha virt. eigenvalues -- 1.32407 1.33591 1.34373 1.34453 1.35298 Alpha virt. eigenvalues -- 1.35653 1.36075 1.36897 1.37379 1.39055 Alpha virt. eigenvalues -- 1.39268 1.40272 1.42128 1.43873 1.44116 Alpha virt. eigenvalues -- 1.45783 1.46475 1.49179 1.49858 1.50525 Alpha virt. eigenvalues -- 1.51397 1.53239 1.55008 1.56030 1.56566 Alpha virt. eigenvalues -- 1.57534 1.59567 1.59792 1.59944 1.60626 Alpha virt. eigenvalues -- 1.62328 1.64649 1.66515 1.67477 1.67572 Alpha virt. eigenvalues -- 1.68779 1.69827 1.73333 1.74122 1.75648 Alpha virt. eigenvalues -- 1.78025 1.79997 1.80782 1.82215 1.85656 Alpha virt. eigenvalues -- 1.86464 1.89751 1.90573 1.93019 1.94953 Alpha virt. eigenvalues -- 1.97192 1.98497 1.99598 2.01498 2.05438 Alpha virt. eigenvalues -- 2.08158 2.12375 2.14310 2.15925 2.19486 Alpha virt. eigenvalues -- 2.21173 2.24274 2.26284 2.28299 2.29363 Alpha virt. eigenvalues -- 2.32649 2.33836 2.35359 2.36578 2.39037 Alpha virt. eigenvalues -- 2.42275 2.45377 2.51806 2.55447 2.57591 Alpha virt. eigenvalues -- 2.59913 2.61885 2.63841 2.64996 2.66320 Alpha virt. eigenvalues -- 2.66546 2.67114 2.67931 2.69408 2.72891 Alpha virt. eigenvalues -- 2.74680 2.75183 2.75683 2.76763 2.77578 Alpha virt. eigenvalues -- 2.78293 2.80794 2.82999 2.83784 2.84522 Alpha virt. eigenvalues -- 2.85489 2.85700 2.88150 2.89555 2.92102 Alpha virt. eigenvalues -- 2.94089 2.94431 2.96206 2.97281 2.98692 Alpha virt. eigenvalues -- 2.99360 3.02165 3.04340 3.06029 3.07289 Alpha virt. eigenvalues -- 3.08570 3.11315 3.12062 3.12713 3.13347 Alpha virt. eigenvalues -- 3.14148 3.14744 3.16231 3.18106 3.20933 Alpha virt. eigenvalues -- 3.21901 3.22881 3.24531 3.25837 3.26924 Alpha virt. eigenvalues -- 3.28472 3.28920 3.29793 3.30179 3.31046 Alpha virt. eigenvalues -- 3.33629 3.33790 3.36185 3.36871 3.37730 Alpha virt. eigenvalues -- 3.38624 3.40780 3.42577 3.44690 3.45713 Alpha virt. eigenvalues -- 3.46754 3.47912 3.48706 3.49960 3.50890 Alpha virt. eigenvalues -- 3.51589 3.53420 3.54902 3.56180 3.56805 Alpha virt. eigenvalues -- 3.57421 3.58544 3.59068 3.60477 3.60851 Alpha virt. eigenvalues -- 3.60984 3.62393 3.64025 3.65404 3.65986 Alpha virt. eigenvalues -- 3.67084 3.67453 3.68658 3.70364 3.71050 Alpha virt. eigenvalues -- 3.72603 3.73704 3.74993 3.75811 3.76598 Alpha virt. eigenvalues -- 3.77191 3.77956 3.79593 3.80661 3.82899 Alpha virt. eigenvalues -- 3.83952 3.86578 3.87541 3.89625 3.90287 Alpha virt. eigenvalues -- 3.90897 3.92006 3.93276 3.94318 3.95079 Alpha virt. eigenvalues -- 3.96296 3.97266 3.98048 4.00552 4.02644 Alpha virt. eigenvalues -- 4.03967 4.07972 4.09064 4.10556 4.14729 Alpha virt. eigenvalues -- 4.16455 4.22119 4.28123 4.35946 4.52949 Alpha virt. eigenvalues -- 4.55060 4.56719 4.59690 4.64532 4.68924 Alpha virt. eigenvalues -- 4.82175 4.83739 4.87312 4.91753 5.10291 Alpha virt. eigenvalues -- 5.18761 5.29198 5.30165 5.39466 5.48662 Alpha virt. eigenvalues -- 5.82143 6.05021 6.81641 6.86264 6.93177 Alpha virt. eigenvalues -- 7.00849 7.04426 7.07739 7.18869 7.24662 Alpha virt. eigenvalues -- 7.27315 7.36408 23.66512 23.69503 23.91877 Alpha virt. eigenvalues -- 23.97455 23.99937 24.01744 24.05289 24.07282 Alpha virt. eigenvalues -- 24.10248 24.11378 24.12883 24.14631 24.17996 Alpha virt. eigenvalues -- 24.21384 50.00989 50.04576 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 11.070655 -3.248897 2.488430 -0.420016 -0.571632 -0.059491 2 C -3.248897 8.661573 -3.034271 0.872528 0.661558 0.070669 3 C 2.488430 -3.034271 11.724243 -0.691255 -0.798924 -1.129307 4 C -0.420016 0.872528 -0.691255 9.803428 -2.301044 0.301959 5 C -0.571632 0.661558 -0.798924 -2.301044 10.275657 -0.205556 6 C -0.059491 0.070669 -1.129307 0.301959 -0.205556 5.808138 7 C -0.196004 0.038592 0.036032 -0.856169 1.057943 -0.092159 8 C -1.008363 0.741254 -2.707947 -0.527378 -2.424296 1.041324 9 H 0.005039 0.001362 -0.097683 0.013071 -0.007820 0.028669 10 H 0.000658 0.000442 0.026912 -0.008559 0.027669 -0.083775 11 H -0.000057 0.000639 -0.005381 0.026435 -0.077612 0.455544 12 H 0.001648 -0.000917 0.031379 -0.094920 0.491113 -0.095897 13 H 0.042355 -0.031347 -0.055447 0.470408 -0.085985 0.032740 14 O 0.077478 0.230638 0.124790 -0.130309 0.004214 -0.015966 15 C -2.983701 1.310560 -1.138718 0.471757 0.463760 -0.038967 16 C 1.521035 -0.734359 0.085642 0.244356 0.276165 -0.038894 17 C -0.309973 0.040703 -0.017326 0.002090 0.001478 0.001780 18 C 0.029343 -0.014583 -0.010183 0.038009 -0.017623 -0.002359 19 C -0.666122 0.182475 -0.149601 0.157021 -0.164275 0.045530 20 C 0.175894 0.077950 0.565145 -0.772128 -0.198371 0.038135 21 H -0.003599 0.020913 0.010235 -0.026760 -0.022616 -0.003848 22 H 0.003314 -0.000519 -0.001146 0.006307 -0.004581 -0.000127 23 H 0.000013 -0.000235 -0.000061 0.000249 -0.000004 -0.000016 24 H 0.002215 0.000197 -0.000413 0.000053 0.000058 -0.000004 25 H -0.003511 0.010062 -0.006265 0.000436 -0.000203 0.000037 26 O -0.457252 0.323947 -0.309973 0.016158 0.126146 -0.000034 27 H 0.230954 -0.079389 0.059910 -0.038926 -0.018684 -0.000411 28 H 0.390193 -0.003181 -0.000008 -0.017822 0.002901 -0.000324 7 8 9 10 11 12 1 C -0.196004 -1.008363 0.005039 0.000658 -0.000057 0.001648 2 C 0.038592 0.741254 0.001362 0.000442 0.000639 -0.000917 3 C 0.036032 -2.707947 -0.097683 0.026912 -0.005381 0.031379 4 C -0.856169 -0.527378 0.013071 -0.008559 0.026435 -0.094920 5 C 1.057943 -2.424296 -0.007820 0.027669 -0.077612 0.491113 6 C -0.092159 1.041324 0.028669 -0.083775 0.455544 -0.095897 7 C 6.249153 -0.422221 -0.062631 0.453587 -0.083648 0.030164 8 C -0.422221 10.978481 0.455848 -0.072722 0.026849 -0.014570 9 H -0.062631 0.455848 0.538786 -0.005400 -0.000330 0.000088 10 H 0.453587 -0.072722 -0.005400 0.556933 -0.005019 -0.000355 11 H -0.083648 0.026849 -0.000330 -0.005019 0.555599 -0.004845 12 H 0.030164 -0.014570 0.000088 -0.000355 -0.004845 0.553213 13 H -0.014563 -0.012939 -0.000241 0.000108 -0.000434 -0.005507 14 O 0.013478 -0.075077 0.009084 0.000135 0.000000 0.000034 15 C 0.070440 0.164131 -0.000777 -0.000025 -0.000034 0.008672 16 C -0.046628 -0.781514 0.004105 0.000166 0.000007 0.001906 17 C 0.009158 0.041183 0.000003 -0.000047 0.000000 -0.000392 18 C -0.004280 -0.032327 0.000155 0.000021 0.000031 0.000125 19 C -0.019263 0.188839 -0.000683 -0.000127 0.000005 -0.010019 20 C 0.013752 0.233750 -0.001847 -0.000341 0.000007 -0.001508 21 H 0.000527 0.006109 -0.000002 -0.000002 0.000022 0.000530 22 H -0.000115 -0.000163 -0.000000 0.000000 -0.000000 0.000033 23 H -0.000008 0.000189 -0.000000 -0.000000 -0.000000 -0.000001 24 H -0.000019 -0.000319 0.000000 0.000000 0.000000 0.000000 25 H 0.000222 0.002050 -0.000000 -0.000000 0.000000 -0.000000 26 O 0.014928 0.103067 -0.000186 -0.000007 0.000007 -0.000198 27 H 0.000935 0.020184 0.000007 -0.000000 0.000000 0.000002 28 H 0.003945 0.022564 -0.000029 -0.000001 0.000000 -0.000001 13 14 15 16 17 18 1 C 0.042355 0.077478 -2.983701 1.521035 -0.309973 0.029343 2 C -0.031347 0.230638 1.310560 -0.734359 0.040703 -0.014583 3 C -0.055447 0.124790 -1.138718 0.085642 -0.017326 -0.010183 4 C 0.470408 -0.130309 0.471757 0.244356 0.002090 0.038009 5 C -0.085985 0.004214 0.463760 0.276165 0.001478 -0.017623 6 C 0.032740 -0.015966 -0.038967 -0.038894 0.001780 -0.002359 7 C -0.014563 0.013478 0.070440 -0.046628 0.009158 -0.004280 8 C -0.012939 -0.075077 0.164131 -0.781514 0.041183 -0.032327 9 H -0.000241 0.009084 -0.000777 0.004105 0.000003 0.000155 10 H 0.000108 0.000135 -0.000025 0.000166 -0.000047 0.000021 11 H -0.000434 0.000000 -0.000034 0.000007 0.000000 0.000031 12 H -0.005507 0.000034 0.008672 0.001906 -0.000392 0.000125 13 H 0.598173 0.000791 -0.034738 0.016942 -0.002066 0.000963 14 O 0.000791 8.259034 0.030144 -0.061677 -0.002972 -0.001096 15 C -0.034738 0.030144 10.176326 -2.877213 0.462162 -0.725949 16 C 0.016942 -0.061677 -2.877213 10.795761 -0.373274 0.550836 17 C -0.002066 -0.002972 0.462162 -0.373274 5.823443 0.163662 18 C 0.000963 -0.001096 -0.725949 0.550836 0.163662 5.463183 19 C 0.017696 0.004111 0.797549 -0.681383 0.498090 0.126127 20 C -0.030947 0.012081 -0.954457 -1.906308 -0.532445 0.183800 21 H -0.015587 -0.000354 -0.118155 -0.023272 -0.007953 0.025992 22 H 0.000123 -0.000001 0.041241 0.001728 0.025451 -0.084651 23 H 0.000002 0.000001 -0.008295 0.034475 -0.093962 0.465553 24 H 0.000000 -0.000008 0.015151 -0.062180 0.452159 -0.080173 25 H 0.000011 -0.000084 -0.096512 0.466231 -0.064788 0.026385 26 O -0.014793 0.001498 0.266379 -0.023649 -0.003656 0.000851 27 H -0.001585 -0.004471 -0.097927 0.000460 0.001417 -0.000664 28 H -0.000377 -0.000761 -0.097350 0.011348 0.018556 0.000377 19 20 21 22 23 24 1 C -0.666122 0.175894 -0.003599 0.003314 0.000013 0.002215 2 C 0.182475 0.077950 0.020913 -0.000519 -0.000235 0.000197 3 C -0.149601 0.565145 0.010235 -0.001146 -0.000061 -0.000413 4 C 0.157021 -0.772128 -0.026760 0.006307 0.000249 0.000053 5 C -0.164275 -0.198371 -0.022616 -0.004581 -0.000004 0.000058 6 C 0.045530 0.038135 -0.003848 -0.000127 -0.000016 -0.000004 7 C -0.019263 0.013752 0.000527 -0.000115 -0.000008 -0.000019 8 C 0.188839 0.233750 0.006109 -0.000163 0.000189 -0.000319 9 H -0.000683 -0.001847 -0.000002 -0.000000 -0.000000 0.000000 10 H -0.000127 -0.000341 -0.000002 0.000000 -0.000000 0.000000 11 H 0.000005 0.000007 0.000022 -0.000000 -0.000000 0.000000 12 H -0.010019 -0.001508 0.000530 0.000033 -0.000001 0.000000 13 H 0.017696 -0.030947 -0.015587 0.000123 0.000002 0.000000 14 O 0.004111 0.012081 -0.000354 -0.000001 0.000001 -0.000008 15 C 0.797549 -0.954457 -0.118155 0.041241 -0.008295 0.015151 16 C -0.681383 -1.906308 -0.023272 0.001728 0.034475 -0.062180 17 C 0.498090 -0.532445 -0.007953 0.025451 -0.093962 0.452159 18 C 0.126127 0.183800 0.025992 -0.084651 0.465553 -0.080173 19 C 6.531372 -0.942457 -0.073841 0.466878 -0.089772 0.030003 20 C -0.942457 9.823054 0.536826 -0.110065 0.034249 -0.013821 21 H -0.073841 0.536826 0.614285 -0.005992 -0.000394 0.000095 22 H 0.466878 -0.110065 -0.005992 0.560125 -0.004920 -0.000371 23 H -0.089772 0.034249 -0.000394 -0.004920 0.561567 -0.004999 24 H 0.030003 -0.013821 0.000095 -0.000371 -0.004999 0.560259 25 H -0.009405 0.013724 -0.000359 0.000090 -0.000375 -0.005279 26 O 0.054409 -0.029585 -0.001103 -0.000046 -0.000002 0.000025 27 H -0.014270 -0.020265 0.000226 -0.000004 0.000000 -0.000001 28 H -0.000830 0.002105 -0.000482 0.000021 -0.000002 -0.000067 25 26 27 28 1 C -0.003511 -0.457252 0.230954 0.390193 2 C 0.010062 0.323947 -0.079389 -0.003181 3 C -0.006265 -0.309973 0.059910 -0.000008 4 C 0.000436 0.016158 -0.038926 -0.017822 5 C -0.000203 0.126146 -0.018684 0.002901 6 C 0.000037 -0.000034 -0.000411 -0.000324 7 C 0.000222 0.014928 0.000935 0.003945 8 C 0.002050 0.103067 0.020184 0.022564 9 H -0.000000 -0.000186 0.000007 -0.000029 10 H -0.000000 -0.000007 -0.000000 -0.000001 11 H 0.000000 0.000007 0.000000 0.000000 12 H -0.000000 -0.000198 0.000002 -0.000001 13 H 0.000011 -0.014793 -0.001585 -0.000377 14 O -0.000084 0.001498 -0.004471 -0.000761 15 C -0.096512 0.266379 -0.097927 -0.097350 16 C 0.466231 -0.023649 0.000460 0.011348 17 C -0.064788 -0.003656 0.001417 0.018556 18 C 0.026385 0.000851 -0.000664 0.000377 19 C -0.009405 0.054409 -0.014270 -0.000830 20 C 0.013724 -0.029585 -0.020265 0.002105 21 H -0.000359 -0.001103 0.000226 -0.000482 22 H 0.000090 -0.000046 -0.000004 0.000021 23 H -0.000375 -0.000002 0.000000 -0.000002 24 H -0.005279 0.000025 -0.000001 -0.000067 25 H 0.551593 0.000443 -0.000068 0.004556 26 O 0.000443 8.138870 0.228018 -0.032984 27 H -0.000068 0.228018 0.456442 -0.007765 28 H 0.004556 -0.032984 -0.007765 0.567295 Mulliken charges: 1 1 C -0.110606 2 C -0.098365 3 C 1.001189 4 C -0.538978 5 C -0.489436 6 C -0.057391 7 C -0.195148 8 C 0.054018 9 H 0.121411 10 H 0.109751 11 H 0.112215 12 H 0.110222 13 H 0.126245 14 O -0.474735 15 C 0.894546 16 C -0.400810 17 C -0.132484 18 C -0.101523 19 C -0.278054 20 C -0.195927 21 H 0.088558 22 H 0.107389 23 H 0.106749 24 H 0.107439 25 H 0.111009 26 O -0.401278 27 H 0.285871 28 H 0.138122 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027517 2 C -0.098365 3 C 1.001189 4 C -0.412733 5 C -0.379214 6 C 0.054824 7 C -0.085397 8 C 0.175429 14 O -0.474735 15 C 0.894546 16 C -0.289801 17 C -0.025046 18 C 0.005226 19 C -0.170665 20 C -0.107369 26 O -0.115407 Electronic spatial extent (au): = 3348.0599 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1585 Y= -2.6549 Z= 0.7323 Tot= 2.7586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.6259 YY= -89.6348 ZZ= -91.9049 XY= -5.9182 XZ= 4.7349 YZ= 2.6095 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4293 YY= 0.4204 ZZ= -1.8497 XY= -5.9182 XZ= 4.7349 YZ= 2.6095 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.7595 YYY= -10.8957 ZZZ= 3.3965 XYY= -12.6235 XXY= -24.3157 XXZ= -33.3458 XZZ= 5.8543 YZZ= 5.3357 YYZ= 33.7484 XYZ= 7.1726 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2669.2412 YYYY= -1263.4143 ZZZZ= -605.5025 XXXY= -36.2479 XXXZ= 10.2307 YYYX= -43.6130 YYYZ= 68.4003 ZZZX= 8.8657 ZZZY= 8.1477 XXYY= -598.8135 XXZZ= -519.4597 YYZZ= -288.5667 XXYZ= 16.4324 YYXZ= 30.3653 ZZXY= 4.0422 N-N= 1.031708647907D+03 E-N=-3.674112599186D+03 KE= 6.886483129428D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002759436 -0.004751487 -0.000103924 2 6 0.009600351 0.007967120 0.000350449 3 6 -0.000697979 -0.004703417 0.001999080 4 6 0.002572990 -0.011540360 0.012564241 5 6 -0.001979489 0.000385412 0.000695313 6 6 0.000065809 0.001013025 0.000649799 7 6 0.001133488 0.000371983 0.000634659 8 6 -0.000518208 -0.000166464 -0.001442348 9 1 -0.000124014 0.000066198 0.000238736 10 1 0.000011808 -0.000014740 0.000108759 11 1 0.000081747 -0.000010146 0.000309809 12 1 0.000323933 -0.000314398 -0.000008418 13 1 -0.004274629 -0.011555868 0.028521941 14 8 -0.005248905 -0.000757086 -0.003393369 15 6 0.000718766 0.000539280 -0.001502509 16 6 -0.000372769 0.000553023 0.000835291 17 6 0.000462013 0.000359457 -0.000296359 18 6 -0.000308583 0.000706792 0.000736968 19 6 -0.000670675 -0.000586701 -0.000536788 20 6 0.002373722 0.007660230 -0.017565451 21 1 0.000381543 0.016473521 -0.024418688 22 1 -0.000093160 -0.000149608 -0.000372292 23 1 -0.000008982 0.000035606 0.000131732 24 1 -0.000031985 -0.000138550 -0.000004416 25 1 0.000148299 -0.000265626 -0.000139084 26 8 0.000657716 -0.000708555 -0.002714084 27 1 -0.000700943 0.000699917 0.000190431 28 1 -0.000742430 -0.001168556 0.004530523 ------------------------------------------------------------------- Cartesian Forces: Max 0.028521941 RMS 0.005779044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.139241221 RMS 0.022160484 Search for a local minimum. Step number 1 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00475 0.00672 0.00829 0.01228 Eigenvalues --- 0.01556 0.01696 0.02094 0.02142 0.02160 Eigenvalues --- 0.02167 0.02175 0.02179 0.02182 0.02189 Eigenvalues --- 0.02191 0.02193 0.02195 0.02198 0.02199 Eigenvalues --- 0.02203 0.02210 0.02226 0.05705 0.06297 Eigenvalues --- 0.08237 0.15994 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18535 0.19863 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.23473 0.23478 Eigenvalues --- 0.24976 0.24996 0.24997 0.25000 0.27604 Eigenvalues --- 0.31642 0.32883 0.34341 0.35424 0.35555 Eigenvalues --- 0.35573 0.35574 0.35602 0.35622 0.35652 Eigenvalues --- 0.35687 0.35717 0.35729 0.40268 0.41983 Eigenvalues --- 0.42438 0.42457 0.42531 0.45890 0.46209 Eigenvalues --- 0.46562 0.46698 0.46974 0.47014 0.47068 Eigenvalues --- 0.47673 0.54263 0.97370 RFO step: Lambda=-1.94621739D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.544 Iteration 1 RMS(Cart)= 0.35263319 RMS(Int)= 0.01459404 Iteration 2 RMS(Cart)= 0.07243684 RMS(Int)= 0.00097342 Iteration 3 RMS(Cart)= 0.00233420 RMS(Int)= 0.00062344 Iteration 4 RMS(Cart)= 0.00000218 RMS(Int)= 0.00062344 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93012 0.04123 0.00000 0.04761 0.04761 2.97773 R2 2.84803 0.03582 0.00000 0.03810 0.03810 2.88613 R3 2.71191 0.00077 0.00000 0.00070 0.00070 2.71261 R4 2.06758 -0.00097 0.00000 -0.00098 -0.00098 2.06660 R5 2.82557 0.01758 0.00000 0.01825 0.01825 2.84383 R6 2.29711 0.00269 0.00000 0.00125 0.00125 2.29836 R7 2.64666 -0.00905 0.00000 -0.00767 -0.00764 2.63901 R8 2.64781 0.00390 0.00000 0.00326 0.00326 2.65107 R9 2.62825 0.00064 0.00000 0.00043 0.00045 2.62870 R10 2.04573 -0.02271 0.00000 -0.02238 -0.02238 2.02335 R11 2.62843 -0.00305 0.00000 -0.00248 -0.00249 2.62594 R12 2.04629 0.00038 0.00000 0.00037 0.00037 2.04667 R13 2.63541 -0.00538 0.00000 -0.00434 -0.00436 2.63105 R14 2.04708 0.00023 0.00000 0.00022 0.00022 2.04731 R15 2.61978 0.00028 0.00000 0.00031 0.00030 2.62008 R16 2.04677 0.00010 0.00000 0.00010 0.00010 2.04687 R17 2.04507 0.00023 0.00000 0.00022 0.00022 2.04529 R18 2.63548 0.00590 0.00000 0.00504 0.00507 2.64055 R19 2.63686 0.01003 0.00000 0.00856 0.00859 2.64545 R20 2.63043 -0.00091 0.00000 -0.00084 -0.00084 2.62959 R21 2.04992 -0.00021 0.00000 -0.00021 -0.00021 2.04971 R22 2.62960 -0.00712 0.00000 -0.00610 -0.00613 2.62346 R23 2.04753 -0.00011 0.00000 -0.00011 -0.00011 2.04743 R24 2.63197 -0.00509 0.00000 -0.00436 -0.00439 2.62758 R25 2.04755 -0.00003 0.00000 -0.00003 -0.00003 2.04752 R26 2.62883 0.00083 0.00000 0.00077 0.00077 2.62961 R27 2.04784 -0.00002 0.00000 -0.00002 -0.00002 2.04782 R28 2.04526 -0.02052 0.00000 -0.02021 -0.02021 2.02505 R29 1.82493 0.00004 0.00000 0.00003 0.00003 1.82496 A1 1.97090 0.06561 0.00000 0.09902 0.09798 2.06887 A2 1.88340 -0.00065 0.00000 0.01491 0.01127 1.89467 A3 1.89613 -0.03866 0.00000 -0.07173 -0.06964 1.82649 A4 1.90511 -0.00237 0.00000 0.01285 0.00916 1.91427 A5 1.88704 -0.03415 0.00000 -0.06374 -0.06156 1.82548 A6 1.92126 0.01008 0.00000 0.00806 0.00796 1.92922 A7 2.05419 0.13924 0.00000 0.17024 0.17024 2.22443 A8 2.11634 -0.07770 0.00000 -0.09496 -0.09496 2.02138 A9 2.11167 -0.06143 0.00000 -0.07507 -0.07506 2.03660 A10 2.14131 0.04758 0.00000 0.05827 0.05810 2.19941 A11 2.06429 -0.03444 0.00000 -0.04201 -0.04210 2.02219 A12 2.07747 -0.01330 0.00000 -0.01666 -0.01672 2.06075 A13 2.10057 0.00797 0.00000 0.00991 0.00988 2.11045 A14 2.11061 -0.00469 0.00000 -0.00615 -0.00623 2.10438 A15 2.07166 -0.00348 0.00000 -0.00429 -0.00440 2.06726 A16 2.09573 0.00200 0.00000 0.00230 0.00231 2.09804 A17 2.08992 -0.00089 0.00000 -0.00098 -0.00100 2.08892 A18 2.09753 -0.00111 0.00000 -0.00133 -0.00134 2.09619 A19 2.09432 -0.00443 0.00000 -0.00582 -0.00586 2.08846 A20 2.09410 0.00242 0.00000 0.00323 0.00323 2.09733 A21 2.09477 0.00200 0.00000 0.00259 0.00259 2.09736 A22 2.09465 -0.00109 0.00000 -0.00131 -0.00134 2.09330 A23 2.09542 0.00052 0.00000 0.00062 0.00064 2.09605 A24 2.09312 0.00057 0.00000 0.00069 0.00071 2.09383 A25 2.10357 0.00882 0.00000 0.01150 0.01149 2.11506 A26 2.07407 -0.00426 0.00000 -0.00553 -0.00553 2.06854 A27 2.10552 -0.00457 0.00000 -0.00601 -0.00601 2.09951 A28 2.08552 -0.05416 0.00000 -0.06638 -0.06647 2.01905 A29 2.11899 0.07522 0.00000 0.09179 0.09169 2.21068 A30 2.07858 -0.02095 0.00000 -0.02513 -0.02513 2.05344 A31 2.10528 0.01316 0.00000 0.01709 0.01711 2.12239 A32 2.09038 -0.00676 0.00000 -0.00881 -0.00883 2.08155 A33 2.08752 -0.00640 0.00000 -0.00826 -0.00828 2.07924 A34 2.09461 0.00036 0.00000 -0.00046 -0.00048 2.09413 A35 2.09093 -0.00025 0.00000 0.00013 0.00014 2.09106 A36 2.09761 -0.00012 0.00000 0.00032 0.00033 2.09794 A37 2.08810 -0.00399 0.00000 -0.00632 -0.00639 2.08172 A38 2.09754 0.00197 0.00000 0.00311 0.00313 2.10067 A39 2.09754 0.00202 0.00000 0.00318 0.00320 2.10074 A40 2.09918 0.00422 0.00000 0.00507 0.00505 2.10423 A41 2.09467 -0.00209 0.00000 -0.00250 -0.00249 2.09218 A42 2.08934 -0.00213 0.00000 -0.00257 -0.00256 2.08677 A43 2.10058 0.00717 0.00000 0.00969 0.00968 2.11026 A44 2.08824 0.00921 0.00000 0.01474 0.01468 2.10291 A45 2.09434 -0.01642 0.00000 -0.02453 -0.02460 2.06974 A46 1.90662 -0.00177 0.00000 -0.00271 -0.00271 1.90391 D1 -0.85222 -0.04187 0.00000 -0.10674 -0.10818 -0.96040 D2 2.24206 -0.04059 0.00000 -0.10352 -0.10502 2.13705 D3 1.25503 -0.00412 0.00000 -0.01828 -0.01739 1.23763 D4 -1.93388 -0.00283 0.00000 -0.01506 -0.01423 -1.94811 D5 -2.94548 -0.01410 0.00000 -0.04037 -0.03973 -2.98521 D6 0.14880 -0.01282 0.00000 -0.03715 -0.03656 0.11223 D7 -1.64639 0.03626 0.00000 0.08906 0.09026 -1.55613 D8 1.47969 0.04438 0.00000 0.11030 0.11173 1.59141 D9 2.54197 -0.00364 0.00000 -0.00256 -0.00348 2.53849 D10 -0.61515 0.00448 0.00000 0.01868 0.01799 -0.59716 D11 0.45209 0.00562 0.00000 0.01775 0.01713 0.46922 D12 -2.70502 0.01374 0.00000 0.03899 0.03860 -2.66642 D13 1.09558 -0.03972 0.00000 -0.07003 -0.06961 1.02597 D14 -3.03970 0.03864 0.00000 0.06823 0.06780 -2.97189 D15 -0.97108 0.00157 0.00000 0.00308 0.00310 -0.96798 D16 -0.38832 -0.03520 0.00000 -0.09336 -0.09345 -0.48177 D17 2.77020 -0.02422 0.00000 -0.06533 -0.06516 2.70503 D18 2.80044 -0.03600 0.00000 -0.09598 -0.09614 2.70430 D19 -0.32422 -0.02502 0.00000 -0.06795 -0.06786 -0.39208 D20 -3.12189 0.00468 0.00000 0.01165 0.01231 -3.10958 D21 -0.00900 -0.00419 0.00000 -0.01055 -0.01001 -0.01901 D22 0.00265 -0.00657 0.00000 -0.01681 -0.01674 -0.01409 D23 3.11554 -0.01545 0.00000 -0.03901 -0.03907 3.07647 D24 3.13272 -0.00245 0.00000 -0.00697 -0.00608 3.12664 D25 -0.01530 -0.00511 0.00000 -0.01361 -0.01287 -0.02818 D26 0.00743 0.00751 0.00000 0.01925 0.01907 0.02650 D27 -3.14060 0.00485 0.00000 0.01261 0.01227 -3.12833 D28 -0.00983 0.00138 0.00000 0.00351 0.00369 -0.00613 D29 3.12910 -0.00093 0.00000 -0.00222 -0.00220 3.12690 D30 -3.12335 0.01008 0.00000 0.02526 0.02559 -3.09776 D31 0.01557 0.00777 0.00000 0.01953 0.01969 0.03527 D32 0.00698 0.00296 0.00000 0.00759 0.00754 0.01452 D33 -3.13556 -0.00038 0.00000 -0.00090 -0.00097 -3.13653 D34 -3.13194 0.00527 0.00000 0.01336 0.01347 -3.11847 D35 0.00871 0.00194 0.00000 0.00487 0.00495 0.01366 D36 0.00307 -0.00210 0.00000 -0.00527 -0.00536 -0.00230 D37 -3.13853 -0.00285 0.00000 -0.00731 -0.00727 3.13739 D38 -3.13759 0.00124 0.00000 0.00322 0.00315 -3.13443 D39 0.00401 0.00049 0.00000 0.00118 0.00125 0.00526 D40 -0.01030 -0.00325 0.00000 -0.00836 -0.00826 -0.01856 D41 3.13784 -0.00054 0.00000 -0.00161 -0.00135 3.13649 D42 3.13129 -0.00250 0.00000 -0.00633 -0.00636 3.12493 D43 -0.00375 0.00021 0.00000 0.00043 0.00056 -0.00320 D44 3.11980 0.00281 0.00000 0.00658 0.00558 3.12538 D45 -0.02467 0.00471 0.00000 0.01150 0.01065 -0.01402 D46 -0.00664 -0.00599 0.00000 -0.01523 -0.01497 -0.02161 D47 3.13208 -0.00410 0.00000 -0.01031 -0.00990 3.12218 D48 -3.12649 -0.00284 0.00000 -0.00806 -0.00889 -3.13538 D49 0.02211 0.00429 0.00000 0.00991 0.00944 0.03155 D50 -0.00036 0.00496 0.00000 0.01274 0.01263 0.01227 D51 -3.13494 0.01209 0.00000 0.03070 0.03096 -3.10399 D52 0.00792 0.00274 0.00000 0.00679 0.00665 0.01457 D53 3.14002 0.00199 0.00000 0.00503 0.00505 -3.13811 D54 -3.13080 0.00084 0.00000 0.00188 0.00159 -3.12921 D55 0.00130 0.00010 0.00000 0.00012 -0.00002 0.00129 D56 -0.00214 0.00172 0.00000 0.00440 0.00450 0.00235 D57 3.13476 -0.00103 0.00000 -0.00255 -0.00244 3.13232 D58 -3.13421 0.00247 0.00000 0.00617 0.00611 -3.12810 D59 0.00270 -0.00028 0.00000 -0.00078 -0.00083 0.00186 D60 -0.00481 -0.00270 0.00000 -0.00679 -0.00668 -0.01150 D61 3.13872 -0.00431 0.00000 -0.01098 -0.01102 3.12769 D62 3.14146 0.00004 0.00000 0.00015 0.00026 -3.14146 D63 0.00181 -0.00156 0.00000 -0.00403 -0.00408 -0.00227 D64 0.00608 -0.00065 0.00000 -0.00182 -0.00205 0.00403 D65 3.14064 -0.00770 0.00000 -0.01969 -0.01988 3.12076 D66 -3.13744 0.00095 0.00000 0.00235 0.00228 -3.13516 D67 -0.00288 -0.00610 0.00000 -0.01552 -0.01555 -0.01844 Item Value Threshold Converged? Maximum Force 0.139241 0.000450 NO RMS Force 0.022160 0.000300 NO Maximum Displacement 1.661414 0.001800 NO RMS Displacement 0.413458 0.001200 NO Predicted change in Energy=-9.463278D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.172681 0.096444 -0.026597 2 6 0 0.261551 0.052852 1.546038 3 6 0 1.500089 -0.088982 2.389007 4 6 0 2.684020 -0.724441 2.008573 5 6 0 3.755254 -0.827120 2.890008 6 6 0 3.663522 -0.288457 4.167653 7 6 0 2.487159 0.339734 4.567681 8 6 0 1.416690 0.427072 3.690860 9 1 0 0.497865 0.909978 3.997428 10 1 0 2.406588 0.758618 5.563305 11 1 0 4.499942 -0.364685 4.851994 12 1 0 4.659114 -1.336169 2.578721 13 1 0 2.769860 -1.184898 1.045748 14 8 0 -0.790463 0.192947 2.140076 15 6 0 1.004392 1.135388 -0.775878 16 6 0 0.387209 2.372231 -0.980345 17 6 0 1.040013 3.414074 -1.632061 18 6 0 2.329829 3.232185 -2.112271 19 6 0 2.953724 2.002099 -1.936190 20 6 0 2.301557 0.966227 -1.274373 21 1 0 2.804411 0.025326 -1.173410 22 1 0 3.955498 1.845345 -2.318552 23 1 0 2.840601 4.036492 -2.628197 24 1 0 0.534960 4.362330 -1.772052 25 1 0 -0.624602 2.525766 -0.620969 26 8 0 0.461785 -1.213691 -0.536978 27 1 0 -0.172548 -1.842625 -0.169967 28 1 0 -0.864941 0.369961 -0.237512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.575747 0.000000 3 C 2.762525 1.504889 0.000000 4 C 3.335055 2.585823 1.396506 0.000000 5 C 4.711092 3.845331 2.425204 1.391048 0.000000 6 C 5.470453 4.308453 2.807812 2.410629 1.389585 7 C 5.150087 3.763769 2.429963 2.778535 2.405036 8 C 3.934001 2.464681 1.402886 2.400458 2.771866 9 H 4.118296 2.607647 2.142286 3.377298 3.854149 10 H 6.056057 4.608441 3.408274 3.861678 3.388212 11 H 6.537468 5.391442 3.891199 3.392940 2.148905 12 H 5.382207 4.725926 3.401603 2.144826 1.083049 13 H 3.088220 2.841466 2.148882 1.070710 2.121392 14 O 2.373064 1.216241 2.321224 3.595959 4.718737 15 C 1.527275 2.667394 3.429475 3.746102 4.985720 16 C 2.476866 3.431897 4.318404 4.878355 6.046421 17 C 3.786350 4.690855 5.352762 5.751894 6.768262 18 C 4.340069 5.269644 5.655097 5.723783 6.597923 19 C 3.874567 4.813862 5.019263 4.802907 5.651470 20 C 2.616406 3.598693 3.895661 3.712462 4.761449 21 H 2.871627 3.723209 3.795410 3.271339 4.259358 22 H 4.756198 5.638557 5.650820 5.190806 5.857581 23 H 5.423108 6.320215 6.632409 6.647604 7.412280 24 H 4.623380 5.445739 6.169285 6.692296 7.683455 25 H 2.624984 3.405361 4.517873 5.331539 6.538497 26 O 1.435452 2.446053 3.302186 3.414311 4.768711 27 H 1.974772 2.593443 3.524391 3.762493 5.081568 28 H 1.093598 2.133212 3.564071 4.340246 5.706189 6 7 8 9 10 6 C 0.000000 7 C 1.392292 0.000000 8 C 2.405736 1.386487 0.000000 9 H 3.389189 2.146545 1.082322 0.000000 10 H 2.150371 1.083155 2.143798 2.473480 0.000000 11 H 1.083389 2.151357 3.388444 4.286218 2.479901 12 H 2.147931 3.388511 3.854762 4.936993 4.285995 13 H 3.368757 3.848173 3.380257 4.273509 4.931283 14 O 4.917398 4.081375 2.707632 2.371430 4.718010 15 C 5.791097 5.602258 4.541305 4.805396 6.503335 16 C 6.656979 6.270680 5.163684 5.189283 7.035695 17 C 7.363981 7.069838 6.115354 6.185109 7.790525 18 C 7.321960 7.280988 6.509901 6.788016 8.064669 19 C 6.557999 6.729151 6.042092 6.513969 7.621550 20 C 5.748463 5.878481 5.072200 5.572105 6.841636 21 H 5.418808 5.758439 5.074277 5.730648 6.788174 22 H 6.834414 7.200215 6.676082 7.260974 8.105786 23 H 8.097281 8.097629 7.415249 7.691710 8.833659 24 H 8.166873 7.757872 6.790222 6.723616 8.384342 25 H 7.017033 6.433030 5.211838 5.019989 7.110286 26 O 5.765477 5.707259 4.634497 5.007205 6.699680 27 H 5.995483 5.855087 4.752177 5.039192 6.803589 28 H 6.351848 5.858956 4.543260 4.481471 6.671090 11 12 13 14 15 11 H 0.000000 12 H 2.477274 0.000000 13 H 4.260685 2.437657 0.000000 14 O 5.971084 5.677015 3.971387 0.000000 15 C 6.792793 5.542466 3.437867 3.551407 0.000000 16 C 7.643394 6.683439 4.736586 3.984121 1.397320 17 C 8.263964 7.307079 5.595853 5.287279 2.434487 18 C 8.133133 6.949880 5.447690 6.087335 2.817674 19 C 7.353359 5.868289 4.368376 5.823050 2.428458 20 C 6.643538 5.070053 3.198376 4.670869 1.399911 21 H 6.271557 4.401373 2.527943 4.891871 2.151822 22 H 7.523123 5.882210 4.680451 6.718179 3.404836 23 H 8.836121 7.699641 6.384809 7.119964 3.901173 24 H 9.052278 8.271080 6.611090 5.869007 3.409675 25 H 8.035483 7.284931 5.298051 3.618414 2.147270 26 O 6.787381 5.228781 2.798760 3.273128 2.422739 27 H 7.016877 5.581823 3.250898 3.140329 3.258969 28 H 7.431336 6.430960 4.156456 2.385332 2.090483 16 17 18 19 20 16 C 0.000000 17 C 1.391518 0.000000 18 C 2.407187 1.388276 0.000000 19 C 2.763627 2.397594 1.390454 0.000000 20 C 2.393330 2.776938 2.416079 1.391529 0.000000 21 H 3.374626 3.847996 3.375002 2.124091 1.071612 22 H 3.847219 3.381159 2.146784 1.083662 2.144453 23 H 3.391800 2.149839 1.083502 2.151842 3.398519 24 H 2.146887 1.083451 2.148146 3.383497 3.860319 25 H 1.084660 2.140641 3.384032 3.848175 3.379572 26 O 3.613996 4.790591 5.073160 4.302192 2.946278 27 H 4.328400 5.589356 5.982319 5.260706 3.902635 28 H 2.475634 3.852303 4.681196 4.486823 3.384867 21 22 23 24 25 21 H 0.000000 22 H 2.439021 0.000000 23 H 4.266986 2.477903 0.000000 24 H 4.931368 4.281817 2.480954 0.000000 25 H 4.279664 4.931742 4.280057 2.458159 0.000000 26 O 2.725455 4.973704 6.131589 5.711635 3.894974 27 H 3.654918 5.937870 7.048828 6.447380 4.414815 28 H 3.802476 5.453817 5.734968 4.500394 2.202792 26 27 28 26 O 0.000000 27 H 0.965730 0.000000 28 H 2.087543 2.319377 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.778157 1.471885 0.563542 2 6 0 0.655569 1.457826 -0.090073 3 6 0 1.665094 0.342252 -0.057745 4 6 0 1.785901 -0.627261 0.940092 5 6 0 2.786261 -1.592095 0.881884 6 6 0 3.680724 -1.608581 -0.181419 7 6 0 3.581673 -0.643536 -1.180095 8 6 0 2.592068 0.325070 -1.110605 9 1 0 2.512760 1.080813 -1.881308 10 1 0 4.277615 -0.647426 -2.010079 11 1 0 4.456669 -2.363184 -0.228501 12 1 0 2.870086 -2.326283 1.673676 13 1 0 1.137698 -0.615450 1.792215 14 8 0 0.956786 2.448842 -0.727566 15 6 0 -1.754242 0.353105 0.205548 16 6 0 -2.561072 0.587587 -0.910940 17 6 0 -3.480115 -0.356875 -1.357788 18 6 0 -3.624091 -1.559766 -0.679823 19 6 0 -2.844346 -1.803653 0.445290 20 6 0 -1.918742 -0.861110 0.882580 21 1 0 -1.348248 -1.073491 1.764500 22 1 0 -2.957953 -2.733889 0.989421 23 1 0 -4.343908 -2.295895 -1.017391 24 1 0 -4.088855 -0.145924 -2.228880 25 1 0 -2.468179 1.527495 -1.444262 26 8 0 -0.629498 1.545849 1.989358 27 1 0 -0.136686 2.345298 2.214417 28 1 0 -1.248449 2.381306 0.179179 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8526012 0.3432981 0.3066230 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 998.9677082634 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.31D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632218/Gau-10699.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999454 -0.032439 -0.003463 -0.005170 Ang= -3.79 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Inv3: Mode=1 IEnd= 14309568. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 496. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1678 160. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 472. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 1111 247. Error on total polarization charges = 0.01785 SCF Done: E(RB3LYP) = -691.359930220 A.U. after 15 cycles NFock= 15 Conv=0.42D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011148128 -0.006949382 -0.002296385 2 6 0.001790143 0.010212093 -0.000966065 3 6 0.001747811 -0.001310040 -0.002707850 4 6 -0.000413019 0.000407453 -0.000191989 5 6 -0.000319927 0.000003535 0.000194850 6 6 0.000922756 -0.000487402 0.000440216 7 6 -0.000515240 0.000188231 -0.000392153 8 6 -0.001315906 0.002814282 0.000909179 9 1 0.000805730 -0.000101920 0.000309713 10 1 -0.000324836 0.000143279 -0.000055942 11 1 0.000098345 0.000097482 -0.000030043 12 1 -0.000150551 -0.000058408 -0.000290960 13 1 -0.000573639 -0.001681278 -0.008727339 14 8 -0.009550066 -0.000689266 -0.002298183 15 6 -0.001175439 0.004163739 0.005891111 16 6 -0.000743400 0.003128791 0.001218439 17 6 -0.001873105 0.000064007 0.000625263 18 6 0.000947543 0.000375371 -0.000632331 19 6 0.000016724 -0.000494470 -0.000185161 20 6 -0.005060960 -0.000434825 0.002268938 21 1 0.002813437 -0.007429888 0.002205432 22 1 -0.000146982 -0.000558852 0.000183280 23 1 0.000105021 -0.000093874 0.000124065 24 1 -0.000266465 -0.000133311 0.000084562 25 1 0.000013172 0.000310128 -0.000238455 26 8 0.003158437 0.002468329 -0.000318395 27 1 -0.000536724 0.000702573 0.000123844 28 1 -0.000600990 -0.004656377 0.004752358 ------------------------------------------------------------------- Cartesian Forces: Max 0.011148128 RMS 0.002928626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026879060 RMS 0.004525591 Search for a local minimum. Step number 2 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.94D-02 DEPred=-9.46D-02 R= 2.05D-01 Trust test= 2.05D-01 RLast= 4.25D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00246 0.00476 0.00695 0.00958 0.01228 Eigenvalues --- 0.01553 0.01716 0.02101 0.02154 0.02167 Eigenvalues --- 0.02169 0.02178 0.02182 0.02189 0.02191 Eigenvalues --- 0.02193 0.02195 0.02198 0.02199 0.02204 Eigenvalues --- 0.02210 0.02212 0.02227 0.06095 0.06254 Eigenvalues --- 0.08605 0.15979 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16040 0.19793 0.20927 0.21998 Eigenvalues --- 0.21999 0.22000 0.22003 0.23462 0.23521 Eigenvalues --- 0.24909 0.24978 0.25000 0.27468 0.31430 Eigenvalues --- 0.32824 0.34340 0.35424 0.35430 0.35555 Eigenvalues --- 0.35573 0.35574 0.35602 0.35622 0.35652 Eigenvalues --- 0.35704 0.35729 0.40263 0.42021 0.42362 Eigenvalues --- 0.42384 0.42483 0.45860 0.46187 0.46548 Eigenvalues --- 0.46695 0.46972 0.47014 0.47068 0.47673 Eigenvalues --- 0.54263 0.80670 0.97512 RFO step: Lambda=-1.09909599D-02 EMin= 2.46336377D-03 Quartic linear search produced a step of -0.42917. Iteration 1 RMS(Cart)= 0.22570414 RMS(Int)= 0.02034309 Iteration 2 RMS(Cart)= 0.07173565 RMS(Int)= 0.00153469 Iteration 3 RMS(Cart)= 0.00286634 RMS(Int)= 0.00037579 Iteration 4 RMS(Cart)= 0.00000502 RMS(Int)= 0.00037579 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97773 -0.01449 -0.02043 0.02675 0.00632 2.98405 R2 2.88613 -0.00934 -0.01635 0.02940 0.01305 2.89918 R3 2.71261 -0.00230 -0.00030 -0.00235 -0.00265 2.70996 R4 2.06660 -0.00151 0.00042 -0.00367 -0.00324 2.06336 R5 2.84383 -0.00593 -0.00783 0.01204 0.00420 2.84803 R6 2.29836 0.00706 -0.00054 0.00584 0.00530 2.30366 R7 2.63901 0.00032 0.00328 -0.00936 -0.00604 2.63297 R8 2.65107 0.00041 -0.00140 0.00465 0.00327 2.65434 R9 2.62870 -0.00026 -0.00019 0.00021 0.00003 2.62873 R10 2.02335 0.00853 0.00961 -0.01408 -0.00448 2.01887 R11 2.62594 0.00169 0.00107 -0.00114 -0.00009 2.62585 R12 2.04667 -0.00001 -0.00016 0.00044 0.00028 2.04694 R13 2.63105 0.00245 0.00187 -0.00251 -0.00067 2.63038 R14 2.04731 0.00005 -0.00010 0.00036 0.00026 2.04757 R15 2.62008 -0.00005 -0.00013 0.00037 0.00023 2.62031 R16 2.04687 0.00003 -0.00004 0.00016 0.00012 2.04699 R17 2.04529 -0.00064 -0.00010 -0.00074 -0.00083 2.04446 R18 2.64055 0.00175 -0.00218 0.00853 0.00634 2.64690 R19 2.64545 -0.00455 -0.00369 0.00514 0.00146 2.64691 R20 2.62959 -0.00074 0.00036 -0.00178 -0.00143 2.62816 R21 2.04971 -0.00005 0.00009 -0.00033 -0.00024 2.04947 R22 2.62346 0.00296 0.00263 -0.00402 -0.00139 2.62208 R23 2.04743 -0.00000 0.00005 -0.00014 -0.00009 2.04733 R24 2.62758 0.00213 0.00188 -0.00297 -0.00108 2.62650 R25 2.04752 -0.00008 0.00001 -0.00016 -0.00015 2.04737 R26 2.62961 -0.00056 -0.00033 0.00013 -0.00019 2.62942 R27 2.04782 -0.00012 0.00001 -0.00021 -0.00020 2.04762 R28 2.02505 0.00805 0.00867 -0.01217 -0.00350 2.02156 R29 1.82496 -0.00006 -0.00001 -0.00002 -0.00003 1.82494 A1 2.06887 -0.01153 -0.04205 0.05263 0.01053 2.07941 A2 1.89467 0.00621 -0.00484 -0.01130 -0.01472 1.87995 A3 1.82649 -0.00099 0.02989 -0.04428 -0.01546 1.81102 A4 1.91427 -0.00009 -0.00393 -0.02719 -0.02953 1.88474 A5 1.82548 0.00788 0.02642 0.00647 0.03202 1.85750 A6 1.92922 -0.00132 -0.00341 0.02516 0.02200 1.95121 A7 2.22443 -0.02688 -0.07306 0.13714 0.06340 2.28782 A8 2.02138 0.00592 0.04076 -0.09547 -0.05539 1.96599 A9 2.03660 0.02102 0.03222 -0.03903 -0.00751 2.02910 A10 2.19941 -0.01463 -0.02493 0.03525 0.00978 2.20918 A11 2.02219 0.00998 0.01807 -0.02553 -0.00798 2.01421 A12 2.06075 0.00468 0.00717 -0.00783 -0.00108 2.05967 A13 2.11045 -0.00229 -0.00424 0.00577 0.00147 2.11192 A14 2.10438 -0.00086 0.00267 -0.01014 -0.00764 2.09674 A15 2.06726 0.00317 0.00189 0.00543 0.00715 2.07441 A16 2.09804 -0.00033 -0.00099 0.00193 0.00092 2.09896 A17 2.08892 -0.00018 0.00043 -0.00193 -0.00152 2.08740 A18 2.09619 0.00051 0.00058 0.00007 0.00063 2.09682 A19 2.08846 0.00083 0.00252 -0.00410 -0.00168 2.08678 A20 2.09733 -0.00044 -0.00139 0.00232 0.00092 2.09825 A21 2.09736 -0.00038 -0.00111 0.00189 0.00076 2.09812 A22 2.09330 0.00039 0.00058 -0.00009 0.00043 2.09373 A23 2.09605 0.00017 -0.00027 0.00124 0.00099 2.09704 A24 2.09383 -0.00056 -0.00030 -0.00114 -0.00142 2.09241 A25 2.11506 -0.00328 -0.00493 0.00496 0.00002 2.11508 A26 2.06854 0.00223 0.00237 -0.00017 0.00218 2.07073 A27 2.09951 0.00105 0.00258 -0.00469 -0.00213 2.09738 A28 2.01905 0.01056 0.02853 -0.05304 -0.02469 1.99436 A29 2.21068 -0.01583 -0.03935 0.07051 0.03090 2.24157 A30 2.05344 0.00527 0.01079 -0.01731 -0.00673 2.04672 A31 2.12239 -0.00306 -0.00734 0.01222 0.00483 2.12722 A32 2.08155 0.00191 0.00379 -0.00507 -0.00128 2.08027 A33 2.07924 0.00114 0.00355 -0.00713 -0.00359 2.07565 A34 2.09413 -0.00076 0.00021 -0.00113 -0.00095 2.09317 A35 2.09106 0.00007 -0.00006 -0.00056 -0.00061 2.09045 A36 2.09794 0.00069 -0.00014 0.00171 0.00158 2.09952 A37 2.08172 0.00081 0.00274 -0.00406 -0.00135 2.08037 A38 2.10067 -0.00028 -0.00134 0.00248 0.00112 2.10179 A39 2.10074 -0.00054 -0.00138 0.00167 0.00028 2.10102 A40 2.10423 -0.00031 -0.00217 0.00501 0.00284 2.10707 A41 2.09218 0.00076 0.00107 -0.00040 0.00066 2.09283 A42 2.08677 -0.00045 0.00110 -0.00460 -0.00350 2.08327 A43 2.11026 -0.00196 -0.00415 0.00566 0.00147 2.11173 A44 2.10291 -0.00064 -0.00630 0.01172 0.00536 2.10827 A45 2.06974 0.00260 0.01056 -0.01707 -0.00656 2.06318 A46 1.90391 -0.00151 0.00116 -0.00785 -0.00668 1.89723 D1 -0.96040 0.00064 0.04643 0.15306 0.20043 -0.75997 D2 2.13705 0.00298 0.04507 0.22597 0.27135 2.40839 D3 1.23763 -0.00313 0.00746 0.14732 0.15464 1.39227 D4 -1.94811 -0.00078 0.00611 0.22022 0.22556 -1.72255 D5 -2.98521 -0.00221 0.01705 0.14804 0.16524 -2.81997 D6 0.11223 0.00014 0.01569 0.22095 0.23616 0.34839 D7 -1.55613 0.00079 -0.03874 -0.07893 -0.11822 -1.67435 D8 1.59141 0.00047 -0.04795 -0.11200 -0.16076 1.43065 D9 2.53849 0.00166 0.00149 -0.08141 -0.07955 2.45894 D10 -0.59716 0.00133 -0.00772 -0.11449 -0.12209 -0.71924 D11 0.46922 -0.00109 -0.00735 -0.10104 -0.10783 0.36139 D12 -2.66642 -0.00142 -0.01657 -0.13412 -0.15037 -2.81679 D13 1.02597 0.00418 0.02988 -0.02404 0.00526 1.03123 D14 -2.97189 -0.00616 -0.02910 0.01536 -0.01324 -2.98513 D15 -0.96798 0.00258 -0.00133 0.02173 0.02048 -0.94750 D16 -0.48177 0.00198 0.04010 0.24871 0.28934 -0.19243 D17 2.70503 0.00084 0.02797 0.19854 0.22689 2.93192 D18 2.70430 -0.00004 0.04126 0.17643 0.21731 2.92161 D19 -0.39208 -0.00118 0.02912 0.12627 0.15486 -0.23722 D20 -3.10958 -0.00060 -0.00528 -0.02030 -0.02610 -3.13568 D21 -0.01901 0.00006 0.00430 0.00460 0.00834 -0.01067 D22 -0.01409 0.00067 0.00719 0.03048 0.03765 0.02355 D23 3.07647 0.00133 0.01677 0.05538 0.07209 -3.13462 D24 3.12664 -0.00008 0.00261 0.01575 0.01759 -3.13895 D25 -0.02818 0.00011 0.00553 0.02393 0.02884 0.00066 D26 0.02650 -0.00058 -0.00818 -0.03146 -0.03953 -0.01303 D27 -3.12833 -0.00039 -0.00527 -0.02328 -0.02829 3.12657 D28 -0.00613 -0.00034 -0.00159 -0.00994 -0.01164 -0.01777 D29 3.12690 -0.00004 0.00095 -0.00063 0.00032 3.12722 D30 -3.09776 -0.00087 -0.01098 -0.03387 -0.04523 3.14019 D31 0.03527 -0.00057 -0.00845 -0.02457 -0.03327 0.00200 D32 0.01452 -0.00016 -0.00324 -0.01053 -0.01376 0.00076 D33 -3.13653 0.00019 0.00042 0.00375 0.00421 -3.13232 D34 -3.11847 -0.00047 -0.00578 -0.01986 -0.02578 3.13893 D35 0.01366 -0.00011 -0.00212 -0.00559 -0.00781 0.00585 D36 -0.00230 0.00029 0.00230 0.00959 0.01195 0.00965 D37 3.13739 0.00027 0.00312 0.01258 0.01566 -3.13014 D38 -3.13443 -0.00006 -0.00135 -0.00469 -0.00602 -3.14045 D39 0.00526 -0.00009 -0.00054 -0.00169 -0.00231 0.00295 D40 -0.01856 0.00014 0.00354 0.01173 0.01517 -0.00340 D41 3.13649 -0.00006 0.00058 0.00337 0.00372 3.14021 D42 3.12493 0.00016 0.00273 0.00874 0.01146 3.13639 D43 -0.00320 -0.00004 -0.00024 0.00038 0.00002 -0.00318 D44 3.12538 0.00017 -0.00239 -0.00687 -0.00808 3.11730 D45 -0.01402 -0.00011 -0.00457 -0.01612 -0.01969 -0.03371 D46 -0.02161 0.00039 0.00642 0.02341 0.02956 0.00795 D47 3.12218 0.00011 0.00425 0.01417 0.01794 3.14013 D48 -3.13538 -0.00007 0.00382 0.01134 0.01609 -3.11929 D49 0.03155 -0.00023 -0.00405 -0.00283 -0.00631 0.02524 D50 0.01227 -0.00042 -0.00542 -0.02221 -0.02749 -0.01522 D51 -3.10399 -0.00057 -0.01329 -0.03639 -0.04989 3.12931 D52 0.01457 -0.00019 -0.00286 -0.00963 -0.01230 0.00228 D53 -3.13811 -0.00021 -0.00217 -0.00825 -0.01042 3.13466 D54 -3.12921 0.00010 -0.00068 -0.00039 -0.00071 -3.12992 D55 0.00129 0.00008 0.00001 0.00099 0.00117 0.00245 D56 0.00235 -0.00011 -0.00193 -0.00576 -0.00779 -0.00544 D57 3.13232 0.00005 0.00105 0.00316 0.00411 3.13643 D58 -3.12810 -0.00008 -0.00262 -0.00713 -0.00967 -3.13777 D59 0.00186 0.00007 0.00036 0.00179 0.00223 0.00410 D60 -0.01150 0.00005 0.00287 0.00690 0.00966 -0.00184 D61 3.12769 0.00017 0.00473 0.01270 0.01751 -3.13798 D62 -3.14146 -0.00010 -0.00011 -0.00203 -0.00224 3.13948 D63 -0.00227 0.00001 0.00175 0.00377 0.00561 0.00334 D64 0.00403 0.00023 0.00088 0.00736 0.00848 0.01251 D65 3.12076 0.00034 0.00853 0.02167 0.03047 -3.13195 D66 -3.13516 0.00011 -0.00098 0.00157 0.00066 -3.13450 D67 -0.01844 0.00022 0.00668 0.01589 0.02266 0.00422 Item Value Threshold Converged? Maximum Force 0.026879 0.000450 NO RMS Force 0.004526 0.000300 NO Maximum Displacement 1.373944 0.001800 NO RMS Displacement 0.283259 0.001200 NO Predicted change in Energy=-1.599049D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057695 0.183100 0.020473 2 6 0 0.260544 0.070831 1.582449 3 6 0 1.512379 -0.056368 2.411980 4 6 0 2.797560 -0.316836 1.941049 5 6 0 3.874481 -0.417624 2.815778 6 6 0 3.687049 -0.237940 4.180842 7 6 0 2.413794 0.042870 4.668134 8 6 0 1.341286 0.130110 3.793608 9 1 0 0.349992 0.346933 4.168831 10 1 0 2.258714 0.195199 5.729316 11 1 0 4.527838 -0.308091 4.860681 12 1 0 4.861748 -0.634073 2.426206 13 1 0 2.967424 -0.457838 0.895765 14 8 0 -0.794339 0.063680 2.193385 15 6 0 0.977594 1.107292 -0.787837 16 6 0 0.447242 2.381362 -1.027351 17 6 0 1.159020 3.354984 -1.719921 18 6 0 2.431237 3.074234 -2.197328 19 6 0 2.979434 1.817767 -1.968094 20 6 0 2.268034 0.848824 -1.267291 21 1 0 2.732046 -0.101496 -1.106126 22 1 0 3.973369 1.587195 -2.332818 23 1 0 2.990925 3.825153 -2.742005 24 1 0 0.713153 4.327354 -1.891551 25 1 0 -0.550123 2.614703 -0.670945 26 8 0 0.162690 -1.137267 -0.529162 27 1 0 -0.513022 -1.695888 -0.124242 28 1 0 -0.952005 0.585831 -0.082085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579089 0.000000 3 C 2.809404 1.507113 0.000000 4 C 3.383107 2.591396 1.393309 0.000000 5 C 4.768905 3.849705 2.423445 1.391066 0.000000 6 C 5.536980 4.311371 2.809098 2.411241 1.389539 7 C 5.212640 3.762807 2.431590 2.777347 2.403515 8 C 3.985845 2.461857 1.404615 2.398430 2.770061 9 H 4.161869 2.602615 2.144836 3.375528 3.851924 10 H 6.118457 4.604851 3.409549 3.860505 3.387471 11 H 6.606895 5.394459 3.892621 3.393846 2.149536 12 H 5.434542 4.730740 3.398856 2.144036 1.083196 13 H 3.105392 2.842223 2.139449 1.068342 2.123869 14 O 2.337043 1.219045 2.320159 3.620802 4.734649 15 C 1.534180 2.684524 3.446582 3.575925 4.868610 16 C 2.466179 3.490626 4.348107 4.649266 5.860881 17 C 3.781895 4.743265 5.369803 5.437810 6.494525 18 C 4.348678 5.293303 5.647184 5.362809 6.277520 19 C 3.893982 4.801095 4.984946 4.457692 5.355700 20 C 2.643316 3.571597 3.863602 3.454361 4.566838 21 H 2.915883 3.656017 3.723801 3.055478 4.097124 22 H 4.779327 5.604797 5.592037 4.824294 5.526041 23 H 5.431360 6.344354 6.619356 6.254956 7.047751 24 H 4.610890 5.512851 6.194850 6.371977 7.393765 25 H 2.600037 3.493744 4.570881 5.159789 6.397606 26 O 1.434048 2.434744 3.411791 3.703727 5.048158 27 H 1.969075 2.575363 3.636302 4.138498 5.433954 28 H 1.091881 2.122775 3.564543 4.355126 5.718348 6 7 8 9 10 6 C 0.000000 7 C 1.391936 0.000000 8 C 2.405829 1.386607 0.000000 9 H 3.387944 2.145002 1.081882 0.000000 10 H 2.150703 1.083218 2.143100 2.470092 0.000000 11 H 1.083527 2.151611 3.388920 4.285103 2.481281 12 H 2.148392 3.387768 3.853234 4.935084 4.286492 13 H 3.370155 3.845514 3.374537 4.267501 4.928686 14 O 4.911598 4.051781 2.669460 2.300459 4.673460 15 C 5.817092 5.741366 4.698595 5.053770 6.704213 16 C 6.669510 6.463313 5.395284 5.581099 7.328935 17 C 7.356564 7.304232 6.389995 6.661854 8.166070 18 C 7.295794 7.504934 6.763665 7.231717 8.435063 19 C 6.521968 6.892731 6.223257 6.836605 7.899512 20 C 5.733830 5.991667 5.195007 5.786380 7.027078 21 H 5.374261 5.784826 5.098553 5.805208 6.858232 22 H 6.770589 7.336930 6.825251 7.545764 8.359169 23 H 8.057241 8.339599 7.686930 8.175097 9.245323 24 H 8.158427 8.017385 7.094536 7.259743 8.805742 25 H 7.044929 6.626076 5.448198 5.420002 7.396411 26 O 5.950969 5.785506 4.656358 4.930423 6.733300 27 H 6.188696 5.878469 4.703432 4.832017 6.747064 28 H 6.353894 5.847050 4.526352 4.452253 6.650841 11 12 13 14 15 11 H 0.000000 12 H 2.478796 0.000000 13 H 4.263552 2.441674 0.000000 14 O 5.964751 5.703717 4.013310 0.000000 15 C 6.820066 5.333768 3.040324 3.621679 0.000000 16 C 7.652016 6.364571 4.255673 4.157682 1.400677 17 C 8.250538 6.842013 4.964851 5.473779 2.440044 18 C 8.102552 6.405934 4.725490 6.224640 2.822872 19 C 7.317719 5.372570 3.657898 5.885244 2.430051 20 C 6.633039 4.750606 2.622084 4.687308 1.400684 21 H 6.234609 4.158924 2.046937 4.832127 2.154200 22 H 7.459624 5.326497 3.951941 6.748233 3.404694 23 H 8.789008 7.077788 5.619425 7.268768 3.906283 24 H 9.035033 7.776222 5.979041 6.094108 3.414222 25 H 8.057748 7.031020 4.926279 3.843403 2.149389 26 O 6.985161 5.573918 3.218474 3.125771 2.401880 27 H 7.223968 6.043211 3.832321 2.923459 3.243472 28 H 7.433621 6.448211 4.172213 2.339928 2.119755 16 17 18 19 20 16 C 0.000000 17 C 1.390762 0.000000 18 C 2.405235 1.387543 0.000000 19 C 2.759462 2.395523 1.389883 0.000000 20 C 2.391971 2.777701 2.417448 1.391427 0.000000 21 H 3.375073 3.846869 3.371419 2.118434 1.069761 22 H 3.842983 3.379538 2.146581 1.083556 2.142128 23 H 3.390412 2.149789 1.083422 2.151434 3.399396 24 H 2.145795 1.083402 2.148400 3.382294 3.861026 25 H 1.084533 2.137647 3.380758 3.843888 3.378752 26 O 3.565097 4.752988 5.066145 4.328603 2.986949 27 H 4.285053 5.554568 5.976656 5.286097 3.939085 28 H 2.464824 3.848005 4.702418 4.531105 3.441298 21 22 23 24 25 21 H 0.000000 22 H 2.428443 0.000000 23 H 4.261654 2.478121 0.000000 24 H 4.930267 4.281611 2.482685 0.000000 25 H 4.282494 4.927431 4.277091 2.453349 0.000000 26 O 2.829718 5.019676 6.125456 5.658728 3.821712 27 H 3.746552 5.981986 7.043595 6.395806 4.345280 28 H 3.885012 5.507072 5.754571 4.477267 2.150486 26 27 28 26 O 0.000000 27 H 0.965714 0.000000 28 H 2.100354 2.323946 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787739 1.557411 0.418043 2 6 0 0.700437 1.436451 -0.095982 3 6 0 1.677107 0.289938 -0.041083 4 6 0 1.533592 -0.888828 0.687770 5 6 0 2.516291 -1.872983 0.659368 6 6 0 3.654987 -1.703300 -0.118705 7 6 0 3.806851 -0.541076 -0.869476 8 6 0 2.830368 0.442519 -0.828263 9 1 0 2.945555 1.347744 -1.409442 10 1 0 4.685697 -0.403585 -1.487610 11 1 0 4.416000 -2.474070 -0.147047 12 1 0 2.387394 -2.774837 1.245335 13 1 0 0.666678 -1.043172 1.292743 14 8 0 1.109873 2.470275 -0.595622 15 6 0 -1.761488 0.398834 0.166599 16 6 0 -2.561800 0.556271 -0.972089 17 6 0 -3.479442 -0.412282 -1.364589 18 6 0 -3.622520 -1.573248 -0.618291 19 6 0 -2.836076 -1.752921 0.513521 20 6 0 -1.912793 -0.785771 0.898536 21 1 0 -1.322160 -0.969518 1.771336 22 1 0 -2.935886 -2.656658 1.102920 23 1 0 -4.338305 -2.330865 -0.914049 24 1 0 -4.085848 -0.252273 -2.248008 25 1 0 -2.471109 1.462323 -1.561203 26 8 0 -0.743054 1.799671 1.830773 27 1 0 -0.246931 2.612761 1.989991 28 1 0 -1.182291 2.416483 -0.128334 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8577170 0.3496363 0.2966502 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 998.7352372299 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.07D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632218/Gau-10699.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999873 0.001642 0.013598 0.008149 Ang= 1.83 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Inv3: Mode=1 IEnd= 14905323. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 4.20D-15 for 1845 504. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 2204 315. Error on total polarization charges = 0.01798 SCF Done: E(RB3LYP) = -691.354831041 A.U. after 15 cycles NFock= 15 Conv=0.66D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029280660 -0.004908187 -0.004571041 2 6 -0.006614927 0.003499287 0.000731033 3 6 -0.000798126 0.004610062 -0.002387380 4 6 -0.000447798 -0.001105730 0.000442184 5 6 0.000565673 -0.000160311 -0.000450584 6 6 0.001433041 0.000122751 -0.000364014 7 6 -0.001643646 0.000099841 -0.000584850 8 6 -0.000716940 -0.000117836 0.002403257 9 1 0.000930371 -0.000151125 -0.000055680 10 1 -0.000237807 0.000055405 -0.000057965 11 1 0.000005891 -0.000142366 -0.000137028 12 1 -0.000187650 -0.000008285 -0.000157307 13 1 0.001362590 -0.001611941 -0.007514584 14 8 -0.008467368 -0.000444712 0.000139371 15 6 -0.007365665 0.011689377 0.008658581 16 6 -0.000156470 0.001084555 -0.001084161 17 6 -0.001774284 0.000635222 0.000379953 18 6 0.001072910 0.000709047 -0.000546359 19 6 0.000360897 -0.001069679 0.000116774 20 6 -0.007179906 0.000461015 0.001582139 21 1 0.001974615 -0.009100672 0.000200559 22 1 -0.000109800 -0.000450792 0.000111751 23 1 0.000090215 -0.000149535 -0.000033994 24 1 -0.000110891 0.000058206 0.000121139 25 1 0.000129832 0.000185868 -0.000161171 26 8 -0.000781871 0.000899537 0.001120779 27 1 -0.000620182 -0.000416026 0.000264118 28 1 0.000006637 -0.004272980 0.001834480 ------------------------------------------------------------------- Cartesian Forces: Max 0.029280660 RMS 0.004330932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024997174 RMS 0.004059387 Search for a local minimum. Step number 3 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 5.10D-03 DEPred=-1.60D-02 R=-3.19D-01 Trust test=-3.19D-01 RLast= 7.81D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00141 0.00479 0.00668 0.00751 0.01228 Eigenvalues --- 0.01584 0.01765 0.02100 0.02129 0.02167 Eigenvalues --- 0.02168 0.02178 0.02182 0.02189 0.02191 Eigenvalues --- 0.02192 0.02195 0.02198 0.02199 0.02203 Eigenvalues --- 0.02210 0.02226 0.02300 0.05561 0.06815 Eigenvalues --- 0.08595 0.15982 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16016 0.16157 0.19815 0.21912 0.21992 Eigenvalues --- 0.22000 0.22002 0.22337 0.22553 0.23481 Eigenvalues --- 0.23761 0.24996 0.25836 0.26698 0.28145 Eigenvalues --- 0.31671 0.32873 0.34352 0.35424 0.35537 Eigenvalues --- 0.35555 0.35573 0.35574 0.35602 0.35622 Eigenvalues --- 0.35652 0.35728 0.35771 0.40295 0.42125 Eigenvalues --- 0.42352 0.42406 0.42651 0.46012 0.46215 Eigenvalues --- 0.46555 0.46709 0.46986 0.47019 0.47071 Eigenvalues --- 0.47689 0.54284 0.97257 RFO step: Lambda=-1.49064253D-02 EMin= 1.40529217D-03 Skip linear search -- no minimum in search direction. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.566 Iteration 1 RMS(Cart)= 0.13629681 RMS(Int)= 0.00321146 Iteration 2 RMS(Cart)= 0.00923237 RMS(Int)= 0.00012547 Iteration 3 RMS(Cart)= 0.00003715 RMS(Int)= 0.00012490 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98405 -0.01014 0.00000 -0.03050 -0.03050 2.95354 R2 2.89918 -0.01032 0.00000 -0.02424 -0.02424 2.87494 R3 2.70996 -0.00108 0.00000 -0.00209 -0.00209 2.70787 R4 2.06336 -0.00175 0.00000 -0.00254 -0.00254 2.06081 R5 2.84803 -0.00480 0.00000 -0.01182 -0.01182 2.83621 R6 2.30366 0.00740 0.00000 0.00402 0.00402 2.30768 R7 2.63297 0.00307 0.00000 0.00436 0.00436 2.63733 R8 2.65434 0.00040 0.00000 -0.00009 -0.00009 2.65425 R9 2.62873 -0.00052 0.00000 -0.00061 -0.00061 2.62812 R10 2.01887 0.00778 0.00000 0.01647 0.01647 2.03534 R11 2.62585 0.00081 0.00000 0.00169 0.00169 2.62754 R12 2.04694 -0.00011 0.00000 -0.00020 -0.00020 2.04674 R13 2.63038 0.00275 0.00000 0.00401 0.00401 2.63438 R14 2.04757 -0.00007 0.00000 -0.00010 -0.00010 2.04747 R15 2.62031 -0.00064 0.00000 -0.00062 -0.00062 2.61968 R16 2.04699 -0.00001 0.00000 -0.00002 -0.00002 2.04696 R17 2.04446 -0.00090 0.00000 -0.00133 -0.00133 2.04313 R18 2.64690 0.00060 0.00000 0.00001 0.00002 2.64692 R19 2.64691 -0.00512 0.00000 -0.00791 -0.00789 2.63902 R20 2.62816 0.00009 0.00000 0.00015 0.00015 2.62831 R21 2.04947 -0.00013 0.00000 -0.00014 -0.00014 2.04933 R22 2.62208 0.00293 0.00000 0.00494 0.00492 2.62700 R23 2.04733 0.00008 0.00000 0.00011 0.00011 2.04744 R24 2.62650 0.00221 0.00000 0.00358 0.00356 2.63006 R25 2.04737 -0.00004 0.00000 -0.00007 -0.00007 2.04730 R26 2.62942 -0.00060 0.00000 -0.00099 -0.00099 2.62842 R27 2.04762 -0.00004 0.00000 -0.00009 -0.00009 2.04753 R28 2.02156 0.00897 0.00000 0.01722 0.01722 2.03877 R29 1.82494 0.00079 0.00000 0.00057 0.00057 1.82551 A1 2.07941 -0.00237 0.00000 -0.02323 -0.02326 2.05615 A2 1.87995 0.00140 0.00000 0.01291 0.01303 1.89299 A3 1.81102 -0.00223 0.00000 -0.01278 -0.01275 1.79828 A4 1.88474 0.00222 0.00000 0.01411 0.01416 1.89889 A5 1.85750 0.00232 0.00000 0.01608 0.01592 1.87342 A6 1.95121 -0.00169 0.00000 -0.00896 -0.00904 1.94218 A7 2.28782 -0.02500 0.00000 -0.08371 -0.08383 2.20399 A8 1.96599 0.00782 0.00000 0.03134 0.03122 1.99720 A9 2.02910 0.01716 0.00000 0.05175 0.05162 2.08071 A10 2.20918 -0.01219 0.00000 -0.03763 -0.03766 2.17152 A11 2.01421 0.00933 0.00000 0.02750 0.02746 2.04167 A12 2.05967 0.00286 0.00000 0.01034 0.01032 2.06999 A13 2.11192 -0.00141 0.00000 -0.00538 -0.00538 2.10654 A14 2.09674 0.00093 0.00000 0.00155 0.00154 2.09828 A15 2.07441 0.00048 0.00000 0.00375 0.00374 2.07815 A16 2.09896 -0.00059 0.00000 -0.00152 -0.00152 2.09743 A17 2.08740 0.00007 0.00000 -0.00010 -0.00010 2.08730 A18 2.09682 0.00052 0.00000 0.00163 0.00163 2.09845 A19 2.08678 0.00090 0.00000 0.00309 0.00308 2.08986 A20 2.09825 -0.00059 0.00000 -0.00194 -0.00193 2.09632 A21 2.09812 -0.00031 0.00000 -0.00112 -0.00112 2.09700 A22 2.09373 0.00068 0.00000 0.00176 0.00175 2.09548 A23 2.09704 -0.00009 0.00000 0.00006 0.00006 2.09710 A24 2.09241 -0.00060 0.00000 -0.00182 -0.00181 2.09060 A25 2.11508 -0.00244 0.00000 -0.00814 -0.00814 2.10694 A26 2.07073 0.00151 0.00000 0.00525 0.00524 2.07597 A27 2.09738 0.00094 0.00000 0.00289 0.00289 2.10027 A28 1.99436 0.01294 0.00000 0.03822 0.03813 2.03249 A29 2.24157 -0.01773 0.00000 -0.05209 -0.05219 2.18938 A30 2.04672 0.00482 0.00000 0.01457 0.01454 2.06125 A31 2.12722 -0.00266 0.00000 -0.00924 -0.00923 2.11800 A32 2.08027 0.00158 0.00000 0.00562 0.00561 2.08588 A33 2.07565 0.00108 0.00000 0.00365 0.00364 2.07930 A34 2.09317 -0.00087 0.00000 -0.00097 -0.00099 2.09219 A35 2.09045 0.00030 0.00000 -0.00009 -0.00008 2.09037 A36 2.09952 0.00056 0.00000 0.00105 0.00106 2.10058 A37 2.08037 0.00047 0.00000 0.00332 0.00329 2.08366 A38 2.10179 -0.00006 0.00000 -0.00111 -0.00111 2.10069 A39 2.10102 -0.00041 0.00000 -0.00221 -0.00220 2.09882 A40 2.10707 -0.00047 0.00000 -0.00174 -0.00175 2.10531 A41 2.09283 0.00072 0.00000 0.00258 0.00258 2.09541 A42 2.08327 -0.00025 0.00000 -0.00081 -0.00081 2.08246 A43 2.11173 -0.00128 0.00000 -0.00582 -0.00583 2.10590 A44 2.10827 -0.00073 0.00000 -0.00444 -0.00448 2.10379 A45 2.06318 0.00201 0.00000 0.01021 0.01017 2.07335 A46 1.89723 -0.00004 0.00000 -0.00105 -0.00105 1.89618 D1 -0.75997 -0.00177 0.00000 -0.09446 -0.09425 -0.85422 D2 2.40839 -0.00117 0.00000 -0.06591 -0.06588 2.34252 D3 1.39227 0.00072 0.00000 -0.08122 -0.08113 1.31114 D4 -1.72255 0.00133 0.00000 -0.05267 -0.05276 -1.77531 D5 -2.81997 -0.00168 0.00000 -0.09197 -0.09200 -2.91198 D6 0.34839 -0.00108 0.00000 -0.06342 -0.06363 0.28476 D7 -1.67435 0.00264 0.00000 0.06684 0.06696 -1.60739 D8 1.43065 0.00393 0.00000 0.09115 0.09106 1.52171 D9 2.45894 0.00055 0.00000 0.05423 0.05445 2.51338 D10 -0.71924 0.00184 0.00000 0.07854 0.07855 -0.64070 D11 0.36139 0.00009 0.00000 0.04850 0.04848 0.40987 D12 -2.81679 0.00139 0.00000 0.07281 0.07258 -2.74421 D13 1.03123 -0.00069 0.00000 0.00139 0.00132 1.03256 D14 -2.98513 -0.00118 0.00000 -0.00918 -0.00905 -2.99418 D15 -0.94750 0.00205 0.00000 0.01395 0.01389 -0.93362 D16 -0.19243 -0.00092 0.00000 -0.06034 -0.06017 -0.25259 D17 2.93192 -0.00025 0.00000 -0.04552 -0.04544 2.88648 D18 2.92161 -0.00168 0.00000 -0.09007 -0.09014 2.83147 D19 -0.23722 -0.00101 0.00000 -0.07525 -0.07542 -0.31264 D20 -3.13568 0.00033 0.00000 0.00692 0.00669 -3.12899 D21 -0.01067 0.00015 0.00000 0.00098 0.00079 -0.00987 D22 0.02355 -0.00041 0.00000 -0.00837 -0.00839 0.01516 D23 -3.13462 -0.00059 0.00000 -0.01432 -0.01429 3.13428 D24 -3.13895 -0.00004 0.00000 -0.00373 -0.00403 3.14021 D25 0.00066 -0.00020 0.00000 -0.00709 -0.00734 -0.00669 D26 -0.01303 0.00041 0.00000 0.00923 0.00929 -0.00374 D27 3.12657 0.00024 0.00000 0.00586 0.00597 3.13254 D28 -0.01777 0.00016 0.00000 0.00214 0.00208 -0.01569 D29 3.12722 0.00005 0.00000 0.00016 0.00015 3.12737 D30 3.14019 0.00033 0.00000 0.00803 0.00793 -3.13507 D31 0.00200 0.00023 0.00000 0.00605 0.00600 0.00800 D32 0.00076 0.00019 0.00000 0.00375 0.00377 0.00453 D33 -3.13232 -0.00007 0.00000 -0.00067 -0.00064 -3.13296 D34 3.13893 0.00029 0.00000 0.00574 0.00571 -3.13854 D35 0.00585 0.00003 0.00000 0.00132 0.00130 0.00715 D36 0.00965 -0.00017 0.00000 -0.00287 -0.00284 0.00681 D37 -3.13014 -0.00016 0.00000 -0.00343 -0.00345 -3.13359 D38 -3.14045 0.00008 0.00000 0.00154 0.00157 -3.13888 D39 0.00295 0.00010 0.00000 0.00098 0.00096 0.00390 D40 -0.00340 -0.00012 0.00000 -0.00374 -0.00378 -0.00718 D41 3.14021 0.00004 0.00000 -0.00032 -0.00042 3.13980 D42 3.13639 -0.00014 0.00000 -0.00317 -0.00317 3.13323 D43 -0.00318 0.00003 0.00000 0.00024 0.00019 -0.00299 D44 3.11730 -0.00003 0.00000 0.00689 0.00758 3.12488 D45 -0.03371 0.00025 0.00000 0.01053 0.01112 -0.02259 D46 0.00795 -0.00064 0.00000 -0.01296 -0.01313 -0.00518 D47 3.14013 -0.00036 0.00000 -0.00932 -0.00959 3.13053 D48 -3.11929 -0.00089 0.00000 -0.01422 -0.01370 -3.13299 D49 0.02524 0.00014 0.00000 0.00144 0.00178 0.02702 D50 -0.01522 0.00056 0.00000 0.01108 0.01115 -0.00407 D51 3.12931 0.00159 0.00000 0.02674 0.02663 -3.12724 D52 0.00228 0.00025 0.00000 0.00557 0.00567 0.00794 D53 3.13466 0.00026 0.00000 0.00446 0.00445 3.13910 D54 -3.12992 -0.00003 0.00000 0.00192 0.00213 -3.12779 D55 0.00245 -0.00002 0.00000 0.00081 0.00091 0.00337 D56 -0.00544 0.00025 0.00000 0.00413 0.00407 -0.00137 D57 3.13643 -0.00012 0.00000 -0.00223 -0.00230 3.13413 D58 -3.13777 0.00024 0.00000 0.00525 0.00530 -3.13247 D59 0.00410 -0.00013 0.00000 -0.00111 -0.00107 0.00303 D60 -0.00184 -0.00031 0.00000 -0.00592 -0.00599 -0.00782 D61 -3.13798 -0.00061 0.00000 -0.01014 -0.01010 3.13510 D62 3.13948 0.00006 0.00000 0.00044 0.00037 3.13986 D63 0.00334 -0.00024 0.00000 -0.00378 -0.00374 -0.00040 D64 0.01251 -0.00013 0.00000 -0.00200 -0.00188 0.01063 D65 -3.13195 -0.00114 0.00000 -0.01728 -0.01711 3.13412 D66 -3.13450 0.00017 0.00000 0.00221 0.00222 -3.13228 D67 0.00422 -0.00084 0.00000 -0.01307 -0.01301 -0.00879 Item Value Threshold Converged? Maximum Force 0.024997 0.000450 NO RMS Force 0.004059 0.000300 NO Maximum Displacement 0.398804 0.001800 NO RMS Displacement 0.133074 0.001200 NO Predicted change in Energy=-1.759522D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074494 0.122649 0.014405 2 6 0 0.175498 0.071018 1.573229 3 6 0 1.437847 -0.032241 2.378453 4 6 0 2.682027 -0.384159 1.853175 5 6 0 3.800759 -0.470824 2.674814 6 6 0 3.694627 -0.188197 4.032077 7 6 0 2.460682 0.177400 4.567904 8 6 0 1.343069 0.250563 3.750986 9 1 0 0.383573 0.532022 4.162194 10 1 0 2.371869 0.406237 5.622931 11 1 0 4.568517 -0.248265 4.669746 12 1 0 4.754942 -0.758387 2.250640 13 1 0 2.783172 -0.612893 0.805558 14 8 0 -0.901325 0.061025 2.149088 15 6 0 0.972906 1.104346 -0.722911 16 6 0 0.434574 2.371924 -0.978597 17 6 0 1.173993 3.354530 -1.628351 18 6 0 2.471727 3.082091 -2.045693 19 6 0 3.016590 1.824225 -1.805025 20 6 0 2.278855 0.846892 -1.145345 21 1 0 2.727709 -0.120237 -0.980542 22 1 0 4.024875 1.598138 -2.130957 23 1 0 3.052326 3.839390 -2.558648 24 1 0 0.731303 4.325633 -1.815074 25 1 0 -0.581143 2.593175 -0.669696 26 8 0 0.309782 -1.194160 -0.499389 27 1 0 -0.351028 -1.793107 -0.128197 28 1 0 -0.956459 0.435211 -0.155034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562947 0.000000 3 C 2.733394 1.500857 0.000000 4 C 3.230659 2.562859 1.395617 0.000000 5 C 4.616822 3.827480 2.421475 1.390742 0.000000 6 C 5.416981 4.300860 2.802116 2.410679 1.390433 7 C 5.141133 3.768482 2.425662 2.781024 2.408275 8 C 3.948124 2.477516 1.404567 2.407772 2.778270 9 H 4.179387 2.637908 2.147468 3.384353 3.859425 10 H 6.067447 4.619145 3.404599 3.864192 3.391512 11 H 6.481205 5.384141 3.885587 3.392695 2.149124 12 H 5.261517 4.702989 3.398050 2.143595 1.083089 13 H 2.916141 2.803037 2.149664 1.077057 2.133023 14 O 2.347955 1.221172 2.352240 3.623005 4.761182 15 C 1.521351 2.641191 3.335635 3.431175 4.692809 16 C 2.484944 3.445737 4.249276 4.545984 5.723621 17 C 3.788482 4.693460 5.253030 5.326630 6.328545 18 C 4.330014 5.237922 5.508270 5.221138 6.055801 19 C 3.855076 4.749541 4.841527 4.286178 5.094226 20 C 2.593984 3.523740 3.727911 3.266368 4.318123 21 H 2.844022 3.615537 3.599213 2.846348 3.825700 22 H 4.731295 5.556149 5.448452 4.648231 5.237010 23 H 5.413154 6.288814 6.478506 6.118796 6.821087 24 H 4.630708 5.467291 6.089001 6.280407 7.251666 25 H 2.646007 3.458973 4.501149 5.087011 6.306735 26 O 1.432944 2.431965 3.302205 3.437762 4.773437 27 H 1.967619 2.578186 3.547395 3.887209 5.180988 28 H 1.090536 2.097822 3.517068 4.235901 5.608928 6 7 8 9 10 6 C 0.000000 7 C 1.394056 0.000000 8 C 2.408598 1.386277 0.000000 9 H 3.390977 2.145866 1.081177 0.000000 10 H 2.152640 1.083206 2.141691 2.470404 0.000000 11 H 1.083473 2.152796 3.390643 4.287215 2.482378 12 H 2.150094 3.392497 3.861333 4.942475 4.290423 13 H 3.379578 3.857954 3.390428 4.282045 4.941142 14 O 4.972981 4.143345 2.763930 2.434214 4.785453 15 C 5.629240 5.573637 4.569653 4.953698 6.535608 16 C 6.503001 6.299580 5.262556 5.460364 7.155222 17 C 7.137574 7.081193 6.212928 6.490126 7.918866 18 C 7.009248 7.223365 6.549268 7.028591 8.122682 19 C 6.211388 6.605701 6.012183 6.649080 7.589525 20 C 5.466399 5.755214 5.020494 5.644573 6.783243 21 H 5.105478 5.562836 4.943893 5.689301 6.633977 22 H 6.425188 7.024238 6.603430 7.348430 8.017221 23 H 7.750591 8.034174 7.457394 7.951770 8.898753 24 H 7.958965 7.806471 6.925423 7.088027 8.566040 25 H 6.937212 6.520822 5.360304 5.340991 7.286983 26 O 5.744852 5.673183 4.606581 4.971469 6.655544 27 H 6.020875 5.817385 4.700490 4.934908 6.732514 28 H 6.289129 5.835192 4.536399 4.521451 6.668094 11 12 13 14 15 11 H 0.000000 12 H 2.479325 0.000000 13 H 4.272278 2.448940 0.000000 14 O 6.030635 5.716215 3.979291 0.000000 15 C 6.621082 5.159029 2.926122 3.584639 0.000000 16 C 7.473864 6.236376 4.196218 4.111848 1.400689 17 C 8.010553 6.692224 4.924817 5.424312 2.433842 18 C 7.783631 6.198452 4.677556 6.172560 2.812061 19 C 6.973259 5.112746 3.578990 5.839001 2.421949 20 C 6.344856 4.498960 2.488238 4.645904 1.396509 21 H 5.943965 3.867486 1.853629 4.795553 2.155298 22 H 7.067836 5.028379 3.879897 6.704397 3.397195 23 H 8.441412 6.867874 5.586873 7.215966 3.895430 24 H 8.814627 7.652905 5.955411 6.047059 3.409967 25 H 7.943703 6.945152 4.875845 3.802609 2.152792 26 O 6.763985 5.245189 2.856294 3.171229 2.402670 27 H 7.043345 5.727167 3.476781 2.987751 3.240636 28 H 7.366885 6.311263 4.000762 2.334959 2.119593 16 17 18 19 20 16 C 0.000000 17 C 1.390840 0.000000 18 C 2.406870 1.390148 0.000000 19 C 2.765820 2.401710 1.391769 0.000000 20 C 2.398937 2.782492 2.417424 1.390902 0.000000 21 H 3.386640 3.861048 3.384519 2.131702 1.078873 22 H 3.849277 3.386009 2.149803 1.083506 2.141118 23 H 3.391554 2.151436 1.083384 2.151770 3.398635 24 H 2.145861 1.083457 2.151432 3.388167 3.865888 25 H 1.084461 2.139903 3.384143 3.850187 3.384574 26 O 3.600300 4.765710 5.035015 4.259359 2.908677 27 H 4.322943 5.574435 5.950823 5.218974 3.862703 28 H 2.522714 3.902808 4.725783 4.520724 3.408439 21 22 23 24 25 21 H 0.000000 22 H 2.441087 0.000000 23 H 4.274861 2.480318 0.000000 24 H 4.944475 4.287963 2.485253 0.000000 25 H 4.290423 4.933638 4.280571 2.456790 0.000000 26 O 2.689087 4.925531 6.090871 5.690063 3.894439 27 H 3.606051 5.887285 7.015335 6.438631 4.425567 28 H 3.816160 5.483645 5.782400 4.554081 2.250011 26 27 28 26 O 0.000000 27 H 0.966018 0.000000 28 H 2.092079 2.309257 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.753100 1.562047 0.473071 2 6 0 0.688513 1.507460 -0.128239 3 6 0 1.628147 0.338225 -0.077720 4 6 0 1.466220 -0.768432 0.757048 5 6 0 2.394464 -1.804044 0.751123 6 6 0 3.489478 -1.756192 -0.104423 7 6 0 3.656715 -0.662976 -0.953129 8 6 0 2.738406 0.375398 -0.937226 9 1 0 2.864689 1.226152 -1.592371 10 1 0 4.503298 -0.622256 -1.627648 11 1 0 4.207704 -2.567348 -0.113898 12 1 0 2.258255 -2.648233 1.415859 13 1 0 0.627951 -0.820891 1.431291 14 8 0 1.066706 2.554848 -0.629447 15 6 0 -1.698470 0.413114 0.155678 16 6 0 -2.520341 0.573350 -0.967168 17 6 0 -3.408557 -0.421552 -1.361728 18 6 0 -3.498328 -1.599785 -0.629458 19 6 0 -2.693099 -1.769262 0.492998 20 6 0 -1.797854 -0.777264 0.879113 21 1 0 -1.192960 -0.936678 1.758123 22 1 0 -2.758465 -2.680725 1.075190 23 1 0 -4.192428 -2.377081 -0.925693 24 1 0 -4.034025 -0.269556 -2.233260 25 1 0 -2.469372 1.492989 -1.539638 26 8 0 -0.646533 1.692691 1.896062 27 1 0 -0.155971 2.500474 2.096128 28 1 0 -1.173232 2.462332 0.023354 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8344362 0.3702044 0.3133409 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1007.3100526548 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.09D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632218/Gau-10699.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999990 0.002206 -0.003600 0.001561 Ang= 0.52 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Inv3: Mode=1 IEnd= 14257200. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2167. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2177 883. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2167. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1835 471. Error on total polarization charges = 0.01787 SCF Done: E(RB3LYP) = -691.360582575 A.U. after 14 cycles NFock= 14 Conv=0.26D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015401753 -0.001425913 -0.001647886 2 6 -0.003406070 -0.001949060 0.000713253 3 6 -0.002920804 0.003955539 -0.001205594 4 6 0.000270020 -0.002068511 -0.001243650 5 6 -0.000141364 -0.000186129 -0.000253492 6 6 0.000080814 0.000278452 -0.000099807 7 6 -0.000289178 0.000083735 0.000131440 8 6 0.000036205 -0.000480093 -0.000844836 9 1 -0.000417762 0.000023404 -0.000003913 10 1 0.000093698 -0.000013865 0.000026533 11 1 -0.000079486 -0.000037727 0.000016344 12 1 -0.000001174 -0.000044377 0.000082271 13 1 -0.000123917 -0.001549598 0.001757862 14 8 -0.000361429 0.001816540 0.002110564 15 6 -0.005543669 0.007148457 0.004690299 16 6 0.000674567 -0.000218696 0.000322786 17 6 -0.000284185 -0.000192553 0.000204356 18 6 0.000484969 -0.000073634 -0.000055779 19 6 0.000506729 -0.000078150 -0.000286189 20 6 -0.002675130 -0.001009077 -0.001857518 21 1 -0.000518018 -0.001438145 -0.002509527 22 1 0.000016475 0.000077809 -0.000092233 23 1 0.000051778 -0.000050530 0.000018298 24 1 0.000060850 -0.000012796 -0.000005879 25 1 -0.000040019 -0.000289874 0.000027965 26 8 0.000363015 0.000412130 0.000818294 27 1 -0.000180803 -0.000099507 -0.000059792 28 1 -0.001057865 -0.002577834 -0.000754170 ------------------------------------------------------------------- Cartesian Forces: Max 0.015401753 RMS 0.002286522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006274062 RMS 0.001458668 Search for a local minimum. Step number 4 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 DE= -6.52D-04 DEPred=-1.76D-03 R= 3.71D-01 Trust test= 3.71D-01 RLast= 5.25D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00135 0.00589 0.00661 0.00719 0.01229 Eigenvalues --- 0.01586 0.01761 0.02091 0.02121 0.02167 Eigenvalues --- 0.02169 0.02179 0.02182 0.02189 0.02191 Eigenvalues --- 0.02192 0.02195 0.02198 0.02198 0.02203 Eigenvalues --- 0.02210 0.02226 0.02283 0.06070 0.06777 Eigenvalues --- 0.07852 0.15813 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16019 0.16098 0.17430 0.20712 0.21985 Eigenvalues --- 0.22000 0.22000 0.22015 0.23218 0.23477 Eigenvalues --- 0.23778 0.24990 0.25526 0.27727 0.31384 Eigenvalues --- 0.32462 0.33661 0.34497 0.35424 0.35555 Eigenvalues --- 0.35572 0.35574 0.35602 0.35622 0.35651 Eigenvalues --- 0.35670 0.35730 0.40247 0.41299 0.42119 Eigenvalues --- 0.42414 0.42530 0.43415 0.45997 0.46324 Eigenvalues --- 0.46641 0.46980 0.47019 0.47049 0.47683 Eigenvalues --- 0.48072 0.54280 0.95872 RFO step: Lambda=-5.36300574D-03 EMin= 1.34952357D-03 Quartic linear search produced a step of -0.40142. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.890 Iteration 1 RMS(Cart)= 0.20036008 RMS(Int)= 0.01240749 Iteration 2 RMS(Cart)= 0.03101257 RMS(Int)= 0.00025459 Iteration 3 RMS(Cart)= 0.00047123 RMS(Int)= 0.00018398 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00018398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95354 0.00072 0.00971 -0.02216 -0.01245 2.94109 R2 2.87494 -0.00201 0.00449 -0.02218 -0.01768 2.85725 R3 2.70787 -0.00053 0.00190 -0.00162 0.00029 2.70816 R4 2.06081 0.00038 0.00232 0.00460 0.00692 2.06774 R5 2.83621 -0.00382 0.00306 -0.02229 -0.01923 2.81698 R6 2.30768 0.00130 -0.00374 -0.00324 -0.00698 2.30070 R7 2.63733 0.00074 0.00067 0.00343 0.00411 2.64144 R8 2.65425 -0.00087 -0.00128 -0.00540 -0.00668 2.64757 R9 2.62812 -0.00018 0.00023 -0.00012 0.00012 2.62824 R10 2.03534 -0.00139 -0.00481 0.00412 -0.00070 2.03465 R11 2.62754 0.00013 -0.00064 0.00212 0.00148 2.62902 R12 2.04674 -0.00002 -0.00003 -0.00016 -0.00019 2.04655 R13 2.63438 0.00007 -0.00134 0.00090 -0.00044 2.63394 R14 2.04747 -0.00005 -0.00006 -0.00017 -0.00023 2.04723 R15 2.61968 -0.00016 0.00016 0.00028 0.00043 2.62011 R16 2.04696 0.00002 -0.00004 0.00002 -0.00002 2.04695 R17 2.04313 0.00038 0.00087 0.00238 0.00325 2.04638 R18 2.64692 -0.00100 -0.00256 -0.00666 -0.00920 2.63771 R19 2.63902 -0.00064 0.00258 -0.00306 -0.00046 2.63856 R20 2.62831 0.00011 0.00051 0.00027 0.00078 2.62908 R21 2.04933 -0.00002 0.00015 0.00036 0.00051 2.04984 R22 2.62700 0.00057 -0.00142 0.00343 0.00199 2.62899 R23 2.04744 -0.00004 -0.00001 -0.00019 -0.00019 2.04725 R24 2.63006 -0.00022 -0.00100 0.00083 -0.00018 2.62989 R25 2.04730 -0.00002 0.00009 -0.00000 0.00009 2.04739 R26 2.62842 0.00021 0.00048 0.00064 0.00113 2.62955 R27 2.04753 0.00003 0.00012 0.00010 0.00022 2.04775 R28 2.03877 0.00069 -0.00551 0.00636 0.00086 2.03963 R29 1.82551 0.00016 -0.00022 -0.00076 -0.00097 1.82454 A1 2.05615 0.00499 0.00511 -0.04293 -0.03771 2.01844 A2 1.89299 0.00018 0.00068 0.01536 0.01614 1.90912 A3 1.79828 -0.00352 0.01132 0.01448 0.02562 1.82390 A4 1.89889 0.00010 0.00617 0.00573 0.01213 1.91103 A5 1.87342 -0.00206 -0.01924 0.01399 -0.00508 1.86834 A6 1.94218 0.00001 -0.00520 -0.00628 -0.01164 1.93054 A7 2.20399 0.00231 0.00820 -0.07923 -0.07154 2.13244 A8 1.99720 0.00087 0.00970 0.06310 0.07227 2.06947 A9 2.08071 -0.00313 -0.01771 0.01830 0.00009 2.08080 A10 2.17152 0.00137 0.01119 -0.01992 -0.00868 2.16284 A11 2.04167 -0.00164 -0.00782 0.00935 0.00156 2.04323 A12 2.06999 0.00028 -0.00371 0.01059 0.00692 2.07692 A13 2.10654 -0.00036 0.00157 -0.00799 -0.00642 2.10012 A14 2.09828 0.00057 0.00245 0.00301 0.00544 2.10372 A15 2.07815 -0.00022 -0.00437 0.00484 0.00046 2.07861 A16 2.09743 -0.00002 0.00024 -0.00019 0.00007 2.09750 A17 2.08730 0.00008 0.00065 0.00086 0.00151 2.08882 A18 2.09845 -0.00006 -0.00091 -0.00067 -0.00158 2.09687 A19 2.08986 0.00014 -0.00056 0.00360 0.00304 2.09290 A20 2.09632 -0.00002 0.00041 -0.00112 -0.00071 2.09561 A21 2.09700 -0.00012 0.00014 -0.00248 -0.00233 2.09467 A22 2.09548 -0.00015 -0.00087 -0.00145 -0.00233 2.09316 A23 2.09710 -0.00002 -0.00042 -0.00045 -0.00087 2.09624 A24 2.09060 0.00017 0.00130 0.00189 0.00319 2.09379 A25 2.10694 0.00013 0.00326 -0.00460 -0.00134 2.10559 A26 2.07597 -0.00024 -0.00298 0.00061 -0.00237 2.07360 A27 2.10027 0.00012 -0.00031 0.00399 0.00369 2.10396 A28 2.03249 0.00181 -0.00539 0.03469 0.02919 2.06168 A29 2.18938 -0.00218 0.00855 -0.04789 -0.03943 2.14995 A30 2.06125 0.00038 -0.00313 0.01341 0.01021 2.07147 A31 2.11800 -0.00030 0.00176 -0.01037 -0.00860 2.10940 A32 2.08588 -0.00014 -0.00174 0.00291 0.00117 2.08705 A33 2.07930 0.00044 -0.00002 0.00747 0.00744 2.08674 A34 2.09219 0.00015 0.00078 0.00221 0.00296 2.09515 A35 2.09037 -0.00002 0.00028 -0.00060 -0.00031 2.09006 A36 2.10058 -0.00013 -0.00106 -0.00164 -0.00268 2.09789 A37 2.08366 -0.00013 -0.00078 0.00326 0.00245 2.08611 A38 2.10069 0.00014 -0.00001 -0.00165 -0.00165 2.09904 A39 2.09882 -0.00001 0.00077 -0.00163 -0.00086 2.09797 A40 2.10531 -0.00041 -0.00043 -0.00477 -0.00520 2.10011 A41 2.09541 0.00010 -0.00130 0.00051 -0.00080 2.09461 A42 2.08246 0.00031 0.00173 0.00427 0.00600 2.08846 A43 2.10590 0.00031 0.00175 -0.00377 -0.00203 2.10387 A44 2.10379 0.00008 -0.00035 -0.00773 -0.00814 2.09565 A45 2.07335 -0.00041 -0.00145 0.01128 0.00978 2.08313 A46 1.89618 0.00006 0.00310 0.00004 0.00314 1.89932 D1 -0.85422 -0.00384 -0.04262 -0.10832 -0.15069 -1.00491 D2 2.34252 -0.00496 -0.08248 -0.15624 -0.23912 2.10339 D3 1.31114 0.00024 -0.02951 -0.11987 -0.14922 1.16192 D4 -1.77531 -0.00087 -0.06937 -0.16779 -0.23765 -2.01296 D5 -2.91198 -0.00144 -0.02940 -0.11303 -0.14185 -3.05383 D6 0.28476 -0.00255 -0.06926 -0.16095 -0.23028 0.05448 D7 -1.60739 0.00482 0.02058 0.13883 0.15933 -1.44806 D8 1.52171 0.00627 0.02798 0.15880 0.18652 1.70824 D9 2.51338 0.00067 0.01008 0.14573 0.15590 2.66928 D10 -0.64070 0.00212 0.01748 0.16570 0.18309 -0.45761 D11 0.40987 0.00179 0.02383 0.14192 0.16599 0.57586 D12 -2.74421 0.00325 0.03123 0.16189 0.19319 -2.55102 D13 1.03256 -0.00347 -0.00264 0.02913 0.02640 1.05896 D14 -2.99418 0.00308 0.00895 -0.01048 -0.00153 -2.99571 D15 -0.93362 0.00063 -0.01379 0.00651 -0.00720 -0.94082 D16 -0.25259 -0.00396 -0.09200 -0.09155 -0.18296 -0.43555 D17 2.88648 -0.00273 -0.07284 -0.08647 -0.15891 2.72757 D18 2.83147 -0.00267 -0.05105 -0.04049 -0.09194 2.73953 D19 -0.31264 -0.00144 -0.03189 -0.03541 -0.06789 -0.38053 D20 -3.12899 0.00054 0.00779 0.00637 0.01390 -3.11509 D21 -0.00987 -0.00023 -0.00367 -0.00107 -0.00492 -0.01479 D22 0.01516 -0.00070 -0.01174 0.00121 -0.01058 0.00458 D23 3.13428 -0.00148 -0.02320 -0.00622 -0.02940 3.10488 D24 3.14021 -0.00033 -0.00545 -0.00185 -0.00767 3.13254 D25 -0.00669 -0.00058 -0.00863 -0.00291 -0.01185 -0.01853 D26 -0.00374 0.00082 0.01214 0.00287 0.01512 0.01138 D27 3.13254 0.00057 0.00896 0.00182 0.01095 -3.13970 D28 -0.01569 0.00012 0.00384 -0.00431 -0.00056 -0.01626 D29 3.12737 -0.00007 -0.00019 -0.00307 -0.00328 3.12409 D30 -3.13507 0.00087 0.01497 0.00306 0.01792 -3.11714 D31 0.00800 0.00069 0.01095 0.00430 0.01520 0.02320 D32 0.00453 0.00037 0.00401 0.00346 0.00749 0.01202 D33 -3.13296 -0.00003 -0.00143 0.00318 0.00178 -3.13118 D34 -3.13854 0.00056 0.00806 0.00220 0.01022 -3.12832 D35 0.00715 0.00016 0.00261 0.00193 0.00452 0.01167 D36 0.00681 -0.00024 -0.00366 0.00068 -0.00294 0.00387 D37 -3.13359 -0.00034 -0.00490 -0.00139 -0.00629 -3.13988 D38 -3.13888 0.00016 0.00179 0.00096 0.00277 -3.13611 D39 0.00390 0.00006 0.00054 -0.00111 -0.00059 0.00332 D40 -0.00718 -0.00036 -0.00457 -0.00386 -0.00846 -0.01563 D41 3.13980 -0.00010 -0.00133 -0.00277 -0.00419 3.13560 D42 3.13323 -0.00026 -0.00333 -0.00180 -0.00511 3.12812 D43 -0.00299 -0.00001 -0.00009 -0.00072 -0.00084 -0.00383 D44 3.12488 0.00032 0.00020 0.00639 0.00725 3.13213 D45 -0.02259 0.00065 0.00344 0.00781 0.01180 -0.01079 D46 -0.00518 -0.00100 -0.00659 -0.01157 -0.01831 -0.02349 D47 3.13053 -0.00067 -0.00335 -0.01015 -0.01376 3.11677 D48 -3.13299 -0.00063 -0.00096 -0.01088 -0.01131 3.13888 D49 0.02702 0.00058 0.00182 0.00347 0.00563 0.03265 D50 -0.00407 0.00085 0.00656 0.00951 0.01615 0.01208 D51 -3.12724 0.00207 0.00934 0.02387 0.03309 -3.09416 D52 0.00794 0.00044 0.00266 0.00515 0.00790 0.01585 D53 3.13910 0.00034 0.00240 0.00256 0.00494 -3.13914 D54 -3.12779 0.00011 -0.00057 0.00375 0.00337 -3.12442 D55 0.00337 0.00001 -0.00084 0.00116 0.00042 0.00378 D56 -0.00137 0.00029 0.00149 0.00349 0.00492 0.00355 D57 3.13413 -0.00016 -0.00073 -0.00071 -0.00149 3.13264 D58 -3.13247 0.00039 0.00175 0.00609 0.00788 -3.12459 D59 0.00303 -0.00006 -0.00047 0.00189 0.00147 0.00450 D60 -0.00782 -0.00043 -0.00148 -0.00551 -0.00704 -0.01486 D61 3.13510 -0.00072 -0.00297 -0.00805 -0.01097 3.12413 D62 3.13986 0.00002 0.00075 -0.00132 -0.00064 3.13922 D63 -0.00040 -0.00027 -0.00075 -0.00387 -0.00457 -0.00497 D64 0.01063 -0.00015 -0.00265 -0.00116 -0.00366 0.00698 D65 3.13412 -0.00134 -0.00536 -0.01546 -0.02066 3.11346 D66 -3.13228 0.00014 -0.00116 0.00136 0.00025 -3.13203 D67 -0.00879 -0.00105 -0.00387 -0.01294 -0.01675 -0.02554 Item Value Threshold Converged? Maximum Force 0.006274 0.000450 NO RMS Force 0.001459 0.000300 NO Maximum Displacement 0.899607 0.001800 NO RMS Displacement 0.212872 0.001200 NO Predicted change in Energy=-5.943715D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.151028 0.032046 -0.024480 2 6 0 0.147883 0.055916 1.531692 3 6 0 1.402976 -0.043834 2.329762 4 6 0 2.575965 -0.646750 1.866716 5 6 0 3.695976 -0.726250 2.687444 6 6 0 3.662760 -0.188260 3.970000 7 6 0 2.499324 0.419364 4.438993 8 6 0 1.376463 0.482145 3.628044 9 1 0 0.465570 0.946963 3.984255 10 1 0 2.470536 0.840663 5.436487 11 1 0 4.539316 -0.242612 4.604302 12 1 0 4.594030 -1.210100 2.323776 13 1 0 2.613279 -1.088945 0.885732 14 8 0 -0.914534 0.195082 2.109752 15 6 0 0.982377 1.103051 -0.693756 16 6 0 0.414536 2.366828 -0.863258 17 6 0 1.132499 3.397334 -1.461727 18 6 0 2.427235 3.170867 -1.917594 19 6 0 2.993848 1.907908 -1.773905 20 6 0 2.278816 0.882391 -1.162910 21 1 0 2.723303 -0.097922 -1.083145 22 1 0 3.995714 1.718390 -2.140762 23 1 0 2.986586 3.968491 -2.391664 24 1 0 0.674983 4.371921 -1.582219 25 1 0 -0.600160 2.547649 -0.525126 26 8 0 0.577248 -1.258310 -0.479543 27 1 0 -0.040525 -1.923956 -0.151721 28 1 0 -0.891272 0.213931 -0.303406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556358 0.000000 3 C 2.667506 1.490679 0.000000 4 C 3.149239 2.549816 1.397792 0.000000 5 C 4.527273 3.812677 2.418982 1.390805 0.000000 6 C 5.323220 4.284779 2.796044 2.411460 1.391219 7 C 5.058369 3.756830 2.421855 2.785512 2.410878 8 C 3.878816 2.466936 1.401032 2.411531 2.779404 9 H 4.123829 2.628680 2.144238 3.387869 3.862239 10 H 5.988000 4.610637 3.402022 3.868691 3.393252 11 H 6.384210 5.367936 3.879391 3.393001 2.149297 12 H 5.176630 4.690247 3.397504 2.144494 1.082989 13 H 2.854432 2.793947 2.154603 1.076689 2.133060 14 O 2.391014 1.217477 2.340157 3.598795 4.737022 15 C 1.511993 2.597208 3.260968 3.486739 4.705579 16 C 2.494833 3.338743 4.121126 4.605017 5.739552 17 C 3.788684 4.592940 5.127395 5.432931 6.386781 18 C 4.314765 5.176479 5.424338 5.377483 6.164706 19 C 3.828965 4.738814 4.814588 4.467105 5.228327 20 C 2.558631 3.533385 3.718030 3.406641 4.406960 21 H 2.784647 3.673394 3.659798 3.004097 3.944392 22 H 4.701491 5.572839 5.460156 4.865126 5.420117 23 H 5.398106 6.225688 6.395189 6.293080 6.952781 24 H 4.640646 5.348100 5.944112 6.379337 7.303955 25 H 2.672675 3.316444 4.344966 5.100281 6.284569 26 O 1.433096 2.440616 3.170012 3.142262 4.476534 27 H 1.969473 2.605622 3.431663 3.542790 4.843221 28 H 1.094199 2.114803 3.501941 4.179944 5.556254 6 7 8 9 10 6 C 0.000000 7 C 1.393823 0.000000 8 C 2.406975 1.386505 0.000000 9 H 3.392781 2.149722 1.082899 0.000000 10 H 2.151897 1.083197 2.143828 2.477936 0.000000 11 H 1.083348 2.151071 3.388509 4.288935 2.479086 12 H 2.149762 3.393683 3.862324 4.945128 4.289967 13 H 3.380142 3.861819 3.393864 4.284673 4.945011 14 O 4.955713 4.138851 2.763382 2.446175 4.789847 15 C 5.531959 5.395709 4.383924 4.709060 6.313743 16 C 6.359231 6.021031 4.964789 5.051436 6.800228 17 C 6.983005 6.749445 5.870572 6.008979 7.477450 18 C 6.890140 6.926916 6.251996 6.604976 7.714547 19 C 6.150919 6.407840 5.816338 6.361762 7.307709 20 C 5.422948 5.625330 4.891593 5.457595 6.602313 21 H 5.140527 5.550834 4.934142 5.645147 6.591694 22 H 6.409960 6.871668 6.455067 7.111459 7.778899 23 H 7.629323 7.713080 7.140307 7.492496 8.445683 24 H 7.781337 7.430068 6.539822 6.539100 8.059530 25 H 6.772285 6.227269 5.042040 4.902295 6.919813 26 O 5.519405 5.540845 4.532130 4.980080 6.556648 27 H 5.806509 5.746010 4.699340 5.060099 6.721354 28 H 6.258032 5.833411 4.546521 4.556576 6.681385 11 12 13 14 15 11 H 0.000000 12 H 2.477867 0.000000 13 H 4.272431 2.450719 0.000000 14 O 6.013222 5.688991 3.948722 0.000000 15 C 6.521660 5.244064 3.155863 3.504616 0.000000 16 C 7.329202 6.357654 4.453740 3.914293 1.395818 17 C 7.851899 6.894974 5.275412 5.215383 2.424056 18 C 7.658189 6.471251 5.102866 6.020151 2.803793 19 C 6.906137 5.391988 4.024876 5.769923 2.420854 20 C 6.295731 4.679286 2.862685 4.623872 1.396263 21 H 5.972093 4.042730 2.206968 4.849154 2.150531 22 H 7.045347 5.372721 4.353380 6.670672 3.398922 23 H 8.311914 7.185893 6.038074 7.051247 3.887222 24 H 8.631340 7.859687 6.298320 5.796826 3.401378 25 H 7.778869 7.015449 5.053862 3.546263 2.149354 26 O 6.524961 4.898516 2.457251 3.322982 2.405419 27 H 6.813341 5.302525 2.969213 3.220011 3.240818 28 H 7.333847 6.246477 3.923443 2.413343 2.110323 16 17 18 19 20 16 C 0.000000 17 C 1.391250 0.000000 18 C 2.410199 1.391202 0.000000 19 C 2.773579 2.404260 1.391677 0.000000 20 C 2.401850 2.779977 2.414270 1.391499 0.000000 21 H 3.384339 3.858860 3.386583 2.138621 1.079326 22 H 3.857114 3.387912 2.149331 1.083622 2.145420 23 H 3.393640 2.151428 1.083430 2.151205 3.396290 24 H 2.145958 1.083356 2.150673 3.388988 3.863278 25 H 1.084729 2.145062 3.390057 3.858188 3.386496 26 O 3.649019 4.790408 5.010793 4.188110 2.818674 27 H 4.373122 5.604304 5.930039 5.149959 3.778548 28 H 2.579444 3.946062 4.728801 4.486210 3.351871 21 22 23 24 25 21 H 0.000000 22 H 2.456944 0.000000 23 H 4.279866 2.478759 0.000000 24 H 4.942083 4.287243 2.482229 0.000000 25 H 4.284371 4.941661 4.285732 2.464022 0.000000 26 O 2.513242 4.827660 6.064698 5.738027 3.984180 27 H 3.441031 5.789144 6.992973 6.495871 4.521932 28 H 3.710848 5.433406 5.787514 4.623570 2.362233 26 27 28 26 O 0.000000 27 H 0.965502 0.000000 28 H 2.086880 2.305936 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731167 1.520943 0.596540 2 6 0 0.647058 1.544776 -0.126079 3 6 0 1.583574 0.385633 -0.088027 4 6 0 1.597626 -0.572776 0.929360 5 6 0 2.526165 -1.607966 0.906237 6 6 0 3.436200 -1.707882 -0.141304 7 6 0 3.426826 -0.759869 -1.163031 8 6 0 2.513745 0.283028 -1.130690 9 1 0 2.501269 1.028199 -1.916333 10 1 0 4.132936 -0.835575 -1.980950 11 1 0 4.152380 -2.520458 -0.162528 12 1 0 2.538258 -2.335507 1.708362 13 1 0 0.916412 -0.498938 1.759875 14 8 0 0.949776 2.532548 -0.770221 15 6 0 -1.665732 0.405219 0.186819 16 6 0 -2.439084 0.583001 -0.961496 17 6 0 -3.309560 -0.411242 -1.396617 18 6 0 -3.432307 -1.594254 -0.674911 19 6 0 -2.682518 -1.771555 0.484031 20 6 0 -1.802570 -0.781328 0.909958 21 1 0 -1.248257 -0.923996 1.825015 22 1 0 -2.783990 -2.683118 1.061085 23 1 0 -4.115221 -2.367488 -1.005905 24 1 0 -3.899662 -0.255177 -2.291649 25 1 0 -2.361391 1.508839 -1.521339 26 8 0 -0.524376 1.475317 2.013904 27 1 0 -0.036824 2.263989 2.283132 28 1 0 -1.208644 2.461936 0.307027 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8224697 0.3765206 0.3315740 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1012.9663263636 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.26D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632218/Gau-10699.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999944 0.001854 -0.009729 -0.003660 Ang= 1.21 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Inv3: Mode=1 IEnd= 14074668. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 177. Iteration 1 A*A^-1 deviation from orthogonality is 8.17D-15 for 1665 168. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 359. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 2015 905. Error on total polarization charges = 0.01775 SCF Done: E(RB3LYP) = -691.365894495 A.U. after 15 cycles NFock= 15 Conv=0.61D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001012849 -0.005886339 -0.000126140 2 6 0.004346560 0.005933883 0.000009399 3 6 0.001355216 -0.001266676 -0.000258192 4 6 0.001705433 -0.001042754 0.001227903 5 6 -0.000406080 0.000576298 0.000247027 6 6 0.000339046 -0.000049310 0.000182463 7 6 0.000177929 0.000074053 0.000025287 8 6 -0.000169643 0.000685220 0.001174849 9 1 0.000667097 -0.000271767 -0.000010995 10 1 -0.000023016 0.000097100 -0.000009019 11 1 0.000086767 -0.000086477 0.000071441 12 1 0.000089921 -0.000036635 -0.000022103 13 1 -0.001144570 -0.000589461 -0.001849696 14 8 -0.005654749 0.000211727 -0.003369550 15 6 0.001215590 0.001819831 0.001609968 16 6 -0.000000630 0.001832433 0.001300470 17 6 -0.000565591 -0.000023984 0.000110855 18 6 0.000252282 0.000107116 -0.000181568 19 6 -0.000301288 0.000192483 0.000084113 20 6 -0.001111982 -0.000398737 -0.001109552 21 1 0.000455353 -0.001032205 0.000526782 22 1 -0.000083702 -0.000178383 0.000061107 23 1 -0.000040536 0.000043601 0.000051704 24 1 -0.000055638 0.000026619 0.000008331 25 1 0.000114882 0.000184195 -0.000106239 26 8 0.000406329 0.001462950 -0.000457830 27 1 -0.000431899 0.000268787 -0.000226315 28 1 -0.000210233 -0.002653569 0.001035500 ------------------------------------------------------------------- Cartesian Forces: Max 0.005933883 RMS 0.001458639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006647258 RMS 0.001244822 Search for a local minimum. Step number 5 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 5 DE= -5.31D-03 DEPred=-5.94D-03 R= 8.94D-01 TightC=F SS= 1.41D+00 RLast= 7.14D-01 DXNew= 2.5227D-01 2.1434D+00 Trust test= 8.94D-01 RLast= 7.14D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00181 0.00471 0.00655 0.00838 0.01228 Eigenvalues --- 0.01590 0.01779 0.02091 0.02120 0.02168 Eigenvalues --- 0.02170 0.02178 0.02183 0.02190 0.02191 Eigenvalues --- 0.02193 0.02195 0.02198 0.02199 0.02203 Eigenvalues --- 0.02210 0.02226 0.02322 0.05495 0.06548 Eigenvalues --- 0.07631 0.15923 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16009 Eigenvalues --- 0.16024 0.16099 0.17525 0.20860 0.21995 Eigenvalues --- 0.21999 0.22001 0.22015 0.23304 0.23501 Eigenvalues --- 0.24177 0.24984 0.27349 0.29576 0.32024 Eigenvalues --- 0.33395 0.34460 0.35158 0.35425 0.35555 Eigenvalues --- 0.35572 0.35574 0.35602 0.35622 0.35651 Eigenvalues --- 0.35728 0.36298 0.39695 0.40317 0.42194 Eigenvalues --- 0.42435 0.42698 0.42755 0.46043 0.46291 Eigenvalues --- 0.46593 0.46975 0.47002 0.47025 0.47333 Eigenvalues --- 0.47713 0.54281 0.95456 RFO step: Lambda=-1.85329681D-03 EMin= 1.81448206D-03 Quartic linear search produced a step of 0.22852. Iteration 1 RMS(Cart)= 0.08744875 RMS(Int)= 0.00232922 Iteration 2 RMS(Cart)= 0.00752957 RMS(Int)= 0.00019262 Iteration 3 RMS(Cart)= 0.00002170 RMS(Int)= 0.00019243 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94109 -0.00251 -0.00285 -0.01638 -0.01923 2.92186 R2 2.85725 0.00071 -0.00404 -0.00530 -0.00934 2.84791 R3 2.70816 -0.00135 0.00007 -0.00621 -0.00615 2.70201 R4 2.06774 -0.00050 0.00158 -0.00146 0.00012 2.06786 R5 2.81698 0.00280 -0.00439 -0.00004 -0.00443 2.81254 R6 2.30070 0.00336 -0.00160 0.00655 0.00495 2.30565 R7 2.64144 0.00089 0.00094 0.00386 0.00481 2.64625 R8 2.64757 0.00131 -0.00153 0.00258 0.00106 2.64862 R9 2.62824 0.00010 0.00003 -0.00005 -0.00002 2.62822 R10 2.03465 0.00189 -0.00016 0.00606 0.00590 2.04055 R11 2.62902 0.00017 0.00034 0.00090 0.00124 2.63026 R12 2.04655 0.00010 -0.00004 0.00032 0.00028 2.04683 R13 2.63394 0.00024 -0.00010 0.00108 0.00097 2.63491 R14 2.04723 0.00012 -0.00005 0.00034 0.00028 2.04752 R15 2.62011 0.00038 0.00010 0.00080 0.00090 2.62101 R16 2.04695 0.00003 -0.00000 0.00017 0.00016 2.04711 R17 2.04638 -0.00068 0.00074 -0.00184 -0.00109 2.04529 R18 2.63771 0.00150 -0.00210 0.00305 0.00096 2.63867 R19 2.63856 -0.00073 -0.00011 -0.00407 -0.00417 2.63439 R20 2.62908 -0.00039 0.00018 -0.00104 -0.00086 2.62822 R21 2.04984 -0.00011 0.00012 -0.00046 -0.00035 2.04949 R22 2.62899 0.00035 0.00046 0.00258 0.00303 2.63202 R23 2.04725 0.00004 -0.00004 0.00008 0.00003 2.04728 R24 2.62989 0.00043 -0.00004 0.00119 0.00114 2.63103 R25 2.04739 -0.00001 0.00002 -0.00011 -0.00009 2.04730 R26 2.62955 0.00004 0.00026 0.00030 0.00056 2.63011 R27 2.04775 -0.00007 0.00005 -0.00022 -0.00017 2.04758 R28 2.03963 0.00117 0.00020 0.00799 0.00819 2.04782 R29 1.82454 0.00002 -0.00022 0.00025 0.00003 1.82456 A1 2.01844 -0.00502 -0.00862 -0.02538 -0.03413 1.98431 A2 1.90912 0.00401 0.00369 0.03021 0.03416 1.94328 A3 1.82390 -0.00073 0.00586 -0.02984 -0.02393 1.79997 A4 1.91103 0.00076 0.00277 0.00996 0.01293 1.92395 A5 1.86834 0.00223 -0.00116 0.02284 0.02127 1.88961 A6 1.93054 -0.00140 -0.00266 -0.01019 -0.01283 1.91771 A7 2.13244 -0.00019 -0.01635 -0.00917 -0.02616 2.10628 A8 2.06947 -0.00643 0.01651 -0.02560 -0.00972 2.05975 A9 2.08080 0.00665 0.00002 0.03683 0.03619 2.11699 A10 2.16284 -0.00216 -0.00198 -0.01505 -0.01706 2.14578 A11 2.04323 0.00249 0.00036 0.01307 0.01340 2.05663 A12 2.07692 -0.00034 0.00158 0.00215 0.00372 2.08064 A13 2.10012 0.00002 -0.00147 -0.00243 -0.00391 2.09621 A14 2.10372 -0.00125 0.00124 -0.00820 -0.00699 2.09673 A15 2.07861 0.00123 0.00011 0.01113 0.01120 2.08982 A16 2.09750 0.00030 0.00002 0.00126 0.00128 2.09878 A17 2.08882 -0.00013 0.00035 -0.00037 -0.00003 2.08879 A18 2.09687 -0.00016 -0.00036 -0.00089 -0.00126 2.09561 A19 2.09290 -0.00006 0.00070 0.00036 0.00106 2.09396 A20 2.09561 -0.00000 -0.00016 -0.00024 -0.00041 2.09520 A21 2.09467 0.00006 -0.00053 -0.00012 -0.00065 2.09402 A22 2.09316 0.00021 -0.00053 0.00076 0.00022 2.09338 A23 2.09624 -0.00005 -0.00020 -0.00022 -0.00041 2.09583 A24 2.09379 -0.00016 0.00073 -0.00054 0.00019 2.09398 A25 2.10559 -0.00013 -0.00031 -0.00210 -0.00241 2.10318 A26 2.07360 0.00030 -0.00054 0.00248 0.00193 2.07553 A27 2.10396 -0.00017 0.00084 -0.00040 0.00044 2.10439 A28 2.06168 0.00066 0.00667 0.01574 0.02236 2.08404 A29 2.14995 -0.00118 -0.00901 -0.02261 -0.03165 2.11829 A30 2.07147 0.00052 0.00233 0.00684 0.00916 2.08062 A31 2.10940 -0.00022 -0.00197 -0.00431 -0.00627 2.10312 A32 2.08705 0.00033 0.00027 0.00282 0.00308 2.09013 A33 2.08674 -0.00011 0.00170 0.00149 0.00318 2.08992 A34 2.09515 -0.00023 0.00068 -0.00044 0.00023 2.09538 A35 2.09006 0.00008 -0.00007 -0.00001 -0.00008 2.08999 A36 2.09789 0.00016 -0.00061 0.00046 -0.00015 2.09774 A37 2.08611 0.00010 0.00056 0.00142 0.00197 2.08808 A38 2.09904 -0.00011 -0.00038 -0.00078 -0.00115 2.09789 A39 2.09797 0.00001 -0.00020 -0.00063 -0.00082 2.09715 A40 2.10011 0.00035 -0.00119 0.00024 -0.00095 2.09916 A41 2.09461 0.00003 -0.00018 0.00138 0.00120 2.09582 A42 2.08846 -0.00038 0.00137 -0.00163 -0.00025 2.08820 A43 2.10387 -0.00051 -0.00046 -0.00369 -0.00415 2.09972 A44 2.09565 0.00004 -0.00186 -0.00184 -0.00372 2.09192 A45 2.08313 0.00047 0.00223 0.00555 0.00777 2.09090 A46 1.89932 -0.00059 0.00072 -0.00532 -0.00460 1.89472 D1 -1.00491 -0.00183 -0.03444 -0.07160 -0.10525 -1.11017 D2 2.10339 -0.00084 -0.05464 0.00206 -0.05268 2.05072 D3 1.16192 -0.00129 -0.03410 -0.05258 -0.08629 1.07562 D4 -2.01296 -0.00030 -0.05431 0.02108 -0.03372 -2.04668 D5 -3.05383 -0.00138 -0.03242 -0.06593 -0.09820 3.13115 D6 0.05448 -0.00038 -0.05262 0.00773 -0.04563 0.00885 D7 -1.44806 0.00245 0.03641 0.13767 0.17415 -1.27391 D8 1.70824 0.00237 0.04262 0.13991 0.18253 1.89076 D9 2.66928 0.00023 0.03563 0.10811 0.14392 2.81320 D10 -0.45761 0.00015 0.04184 0.11035 0.15230 -0.30531 D11 0.57586 0.00018 0.03793 0.10140 0.13919 0.71505 D12 -2.55102 0.00010 0.04415 0.10364 0.14756 -2.40346 D13 1.05896 0.00147 0.00603 0.01925 0.02504 1.08400 D14 -2.99571 -0.00152 -0.00035 0.01562 0.01560 -2.98012 D15 -0.94082 0.00084 -0.00165 0.04357 0.04184 -0.89898 D16 -0.43555 -0.00034 -0.04181 0.09335 0.05217 -0.38339 D17 2.72757 -0.00031 -0.03631 0.08382 0.04814 2.77571 D18 2.73953 -0.00110 -0.02101 0.02038 -0.00126 2.73828 D19 -0.38053 -0.00108 -0.01551 0.01086 -0.00528 -0.38581 D20 -3.11509 -0.00018 0.00318 -0.01271 -0.00950 -3.12459 D21 -0.01479 -0.00011 -0.00112 0.00157 0.00042 -0.01437 D22 0.00458 -0.00017 -0.00242 -0.00290 -0.00531 -0.00073 D23 3.10488 -0.00010 -0.00672 0.01139 0.00461 3.10949 D24 3.13254 0.00013 -0.00175 0.01131 0.00956 -3.14108 D25 -0.01853 0.00001 -0.00271 0.00792 0.00522 -0.01331 D26 0.01138 0.00018 0.00346 0.00251 0.00596 0.01734 D27 -3.13970 0.00006 0.00250 -0.00088 0.00162 -3.13807 D28 -0.01626 0.00008 -0.00013 0.00264 0.00251 -0.01374 D29 3.12409 0.00004 -0.00075 0.00350 0.00276 3.12685 D30 -3.11714 0.00007 0.00410 -0.01099 -0.00695 -3.12409 D31 0.02320 0.00003 0.00347 -0.01013 -0.00670 0.01650 D32 0.01202 0.00000 0.00171 -0.00195 -0.00025 0.01176 D33 -3.13118 -0.00004 0.00041 -0.00203 -0.00163 -3.13281 D34 -3.12832 0.00005 0.00234 -0.00281 -0.00050 -3.12882 D35 0.01167 0.00001 0.00103 -0.00290 -0.00187 0.00979 D36 0.00387 0.00001 -0.00067 0.00160 0.00094 0.00481 D37 -3.13988 0.00001 -0.00144 0.00300 0.00158 -3.13830 D38 -3.13611 0.00005 0.00063 0.00169 0.00231 -3.13380 D39 0.00332 0.00005 -0.00013 0.00309 0.00295 0.00627 D40 -0.01563 -0.00010 -0.00193 -0.00187 -0.00379 -0.01942 D41 3.13560 0.00002 -0.00096 0.00156 0.00062 3.13622 D42 3.12812 -0.00010 -0.00117 -0.00327 -0.00443 3.12369 D43 -0.00383 0.00001 -0.00019 0.00017 -0.00002 -0.00385 D44 3.13213 0.00007 0.00166 0.00558 0.00750 3.13963 D45 -0.01079 -0.00002 0.00270 0.00152 0.00444 -0.00635 D46 -0.02349 0.00014 -0.00418 0.00319 -0.00105 -0.02454 D47 3.11677 0.00004 -0.00315 -0.00087 -0.00411 3.11266 D48 3.13888 -0.00002 -0.00258 -0.00430 -0.00666 3.13222 D49 0.03265 -0.00017 0.00129 -0.00504 -0.00361 0.02904 D50 0.01208 -0.00010 0.00369 -0.00212 0.00159 0.01367 D51 -3.09416 -0.00025 0.00756 -0.00286 0.00464 -3.08951 D52 0.01585 -0.00009 0.00181 -0.00241 -0.00056 0.01528 D53 -3.13914 -0.00006 0.00113 -0.00164 -0.00051 -3.13965 D54 -3.12442 0.00001 0.00077 0.00165 0.00250 -3.12192 D55 0.00378 0.00003 0.00009 0.00242 0.00255 0.00634 D56 0.00355 -0.00002 0.00112 0.00037 0.00147 0.00502 D57 3.13264 0.00004 -0.00034 0.00157 0.00121 3.13385 D58 -3.12459 -0.00004 0.00180 -0.00040 0.00142 -3.12317 D59 0.00450 0.00002 0.00034 0.00080 0.00115 0.00566 D60 -0.01486 0.00005 -0.00161 0.00065 -0.00099 -0.01585 D61 3.12413 0.00006 -0.00251 0.00022 -0.00226 3.12187 D62 3.13922 -0.00001 -0.00015 -0.00055 -0.00072 3.13850 D63 -0.00497 0.00000 -0.00104 -0.00097 -0.00200 -0.00697 D64 0.00698 0.00001 -0.00084 0.00025 -0.00053 0.00645 D65 3.11346 0.00014 -0.00472 0.00084 -0.00381 3.10965 D66 -3.13203 -0.00001 0.00006 0.00067 0.00074 -3.13129 D67 -0.02554 0.00013 -0.00383 0.00126 -0.00254 -0.02808 Item Value Threshold Converged? Maximum Force 0.006647 0.000450 NO RMS Force 0.001245 0.000300 NO Maximum Displacement 0.365383 0.001800 NO RMS Displacement 0.087897 0.001200 NO Predicted change in Energy=-1.534177D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206507 -0.015520 -0.036824 2 6 0 0.141316 0.093838 1.504109 3 6 0 1.377643 -0.012041 2.325949 4 6 0 2.544594 -0.636890 1.869081 5 6 0 3.660491 -0.720104 2.695009 6 6 0 3.629739 -0.169224 3.972859 7 6 0 2.472218 0.456598 4.434014 8 6 0 1.350843 0.524275 3.620594 9 1 0 0.445371 1.003252 3.970044 10 1 0 2.447370 0.888618 5.427111 11 1 0 4.503721 -0.228803 4.610492 12 1 0 4.554896 -1.217011 2.339615 13 1 0 2.571991 -1.081323 0.885351 14 8 0 -0.952631 0.248082 2.021919 15 6 0 0.997940 1.088593 -0.689334 16 6 0 0.457231 2.374404 -0.752924 17 6 0 1.168809 3.410768 -1.347829 18 6 0 2.423025 3.167394 -1.902465 19 6 0 2.955665 1.881640 -1.862792 20 6 0 2.248686 0.847725 -1.255917 21 1 0 2.656884 -0.156113 -1.255497 22 1 0 3.922667 1.680393 -2.308269 23 1 0 2.976231 3.971418 -2.372817 24 1 0 0.738389 4.404123 -1.388867 25 1 0 -0.526783 2.565608 -0.338927 26 8 0 0.705714 -1.290952 -0.447329 27 1 0 0.097561 -1.973494 -0.136669 28 1 0 -0.840329 0.088747 -0.337946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546184 0.000000 3 C 2.637095 1.488333 0.000000 4 C 3.079810 2.538289 1.400335 0.000000 5 C 4.459749 3.803332 2.418461 1.390794 0.000000 6 C 5.274438 4.281707 2.794450 2.412909 1.391874 7 C 5.034355 3.761521 2.421085 2.789235 2.412625 8 C 3.870089 2.475427 1.401591 2.416845 2.782024 9 H 4.141249 2.645811 2.145461 3.392764 3.864281 10 H 5.974406 4.619471 3.401869 3.872493 3.394706 11 H 6.333173 5.365099 3.877948 3.394119 2.149765 12 H 5.098974 4.679325 3.398098 2.144588 1.083135 13 H 2.753517 2.769845 2.155261 1.079813 2.142469 14 O 2.377290 1.220098 2.364376 3.610694 4.761442 15 C 1.507050 2.556273 3.232259 3.451799 4.670582 16 C 2.507468 3.224125 4.002717 4.505540 5.632504 17 C 3.792652 4.493475 5.025524 5.350218 6.294214 18 C 4.304011 5.124226 5.392692 5.358350 6.146603 19 C 3.806737 4.738441 4.860220 4.520935 5.295225 20 C 2.530193 3.553463 3.785192 3.472356 4.478962 21 H 2.740306 3.742457 3.805781 3.163344 4.114828 22 H 4.673909 5.599106 5.551347 4.971835 5.555530 23 H 5.387383 6.172756 6.364105 6.278257 6.939845 24 H 4.652328 5.225357 5.806118 6.268047 7.174568 25 H 2.700222 3.154804 4.168055 4.956274 6.126495 26 O 1.429843 2.458515 3.127007 3.029032 4.350961 27 H 1.963543 2.639683 3.398587 3.434751 4.720578 28 H 1.094262 2.087299 3.467837 4.105510 5.487297 6 7 8 9 10 6 C 0.000000 7 C 1.394336 0.000000 8 C 2.407986 1.386980 0.000000 9 H 3.393363 2.149932 1.082319 0.000000 10 H 2.152180 1.083283 2.144440 2.478747 0.000000 11 H 1.083499 2.151261 3.389345 4.289328 2.478724 12 H 2.149711 3.394852 3.865092 4.947329 4.290451 13 H 3.388725 3.868871 3.398631 4.287574 4.952149 14 O 4.997842 4.194195 2.817452 2.513938 4.854445 15 C 5.499500 5.368576 4.361017 4.692805 6.289017 16 C 6.234411 5.885787 4.832099 4.917991 6.660410 17 C 6.868933 6.622365 5.748931 5.882115 7.341375 18 C 6.863571 6.892156 6.216094 6.563612 7.675683 19 C 6.222157 6.474121 5.872428 6.410548 7.374765 20 C 5.502871 5.707737 4.969014 5.530534 6.686106 21 H 5.318113 5.725387 5.093617 5.791477 6.767024 22 H 6.554346 7.004274 6.565234 7.208837 7.914513 23 H 7.605234 7.677300 7.102510 7.446284 8.403704 24 H 7.617317 7.245348 6.365769 6.353716 7.857287 25 H 6.583880 6.018546 4.834286 4.685432 6.701125 26 O 5.417218 5.477406 4.501026 4.984409 6.503302 27 H 5.711382 5.695216 4.682584 5.084002 6.683483 28 H 6.215391 5.820642 4.545432 4.587823 6.684657 11 12 13 14 15 11 H 0.000000 12 H 2.477106 0.000000 13 H 4.281944 2.462764 0.000000 14 O 6.058045 5.707914 3.934725 0.000000 15 C 6.489544 5.209825 3.108987 3.444137 0.000000 16 C 7.205345 6.265215 4.370149 3.769444 1.396324 17 C 7.737552 6.817564 5.209117 5.085105 2.419775 18 C 7.634269 6.462440 5.083867 5.942914 2.797136 19 C 6.982396 5.460715 4.059390 5.747545 2.416323 20 C 6.376429 4.744427 2.900134 4.620845 1.394059 21 H 6.150278 4.201522 2.333763 4.892180 2.149867 22 H 7.200827 5.513392 4.432901 6.676119 3.394879 23 H 8.291061 7.184636 6.025716 6.972294 3.880519 24 H 8.463689 7.750126 6.214843 5.636105 3.398449 25 H 7.590221 6.877954 4.939773 3.335546 2.151544 26 O 6.413624 4.752760 2.302817 3.349017 2.409605 27 H 6.707736 5.154811 2.821931 3.270750 3.239212 28 H 7.290181 6.163017 3.809126 2.367902 2.121886 16 17 18 19 20 16 C 0.000000 17 C 1.390793 0.000000 18 C 2.411353 1.392807 0.000000 19 C 2.777912 2.407546 1.392280 0.000000 20 C 2.406879 2.782764 2.414391 1.391797 0.000000 21 H 3.390365 3.865946 3.393959 2.147211 1.083659 22 H 3.861346 3.391220 2.150529 1.083532 2.145458 23 H 3.394092 2.152139 1.083384 2.151213 3.396210 24 H 2.145514 1.083374 2.152041 3.391731 3.866088 25 H 1.084544 2.146442 3.392369 3.862308 3.390461 26 O 3.686458 4.809525 4.994340 4.138981 2.758354 27 H 4.406058 5.621811 5.912237 5.100031 3.720125 28 H 2.660846 4.011524 4.751344 4.466452 3.310700 21 22 23 24 25 21 H 0.000000 22 H 2.466432 0.000000 23 H 4.287994 2.479658 0.000000 24 H 4.949158 4.289945 2.482605 0.000000 25 H 4.287610 4.945656 4.287670 2.466408 0.000000 26 O 2.397512 4.758232 6.046097 5.772473 4.050168 27 H 3.332384 5.718231 6.973454 6.530899 4.586301 28 H 3.623859 5.394593 5.812225 4.713731 2.496629 26 27 28 26 O 0.000000 27 H 0.965516 0.000000 28 H 2.075038 2.274419 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701815 1.487203 0.659340 2 6 0 0.625228 1.536786 -0.132608 3 6 0 1.571913 0.388782 -0.100856 4 6 0 1.581555 -0.562131 0.927059 5 6 0 2.506271 -1.600803 0.907846 6 6 0 3.415719 -1.710693 -0.140076 7 6 0 3.410770 -0.769056 -1.168409 8 6 0 2.503094 0.279359 -1.142675 9 1 0 2.493560 1.018783 -1.932976 10 1 0 4.115789 -0.854637 -1.986410 11 1 0 4.129318 -2.525860 -0.155863 12 1 0 2.516563 -2.324657 1.713520 13 1 0 0.890513 -0.475421 1.752249 14 8 0 0.878514 2.549846 -0.763636 15 6 0 -1.647132 0.411318 0.190247 16 6 0 -2.318766 0.570314 -1.023569 17 6 0 -3.194501 -0.409310 -1.479342 18 6 0 -3.421821 -1.551747 -0.715748 19 6 0 -2.772736 -1.703284 0.506614 20 6 0 -1.886686 -0.728622 0.956111 21 1 0 -1.408342 -0.839933 1.922089 22 1 0 -2.958269 -2.580503 1.114977 23 1 0 -4.108980 -2.312960 -1.065158 24 1 0 -3.707813 -0.274198 -2.423775 25 1 0 -2.159497 1.466315 -1.613528 26 8 0 -0.465258 1.359749 2.063707 27 1 0 0.020109 2.137940 2.365466 28 1 0 -1.155559 2.459668 0.445237 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8220874 0.3782897 0.3386720 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1015.7542652125 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.33D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632218/Gau-10699.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999984 -0.004046 0.002828 0.002910 Ang= -0.66 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Inv3: Mode=1 IEnd= 13932075. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 481. Iteration 1 A*A^-1 deviation from orthogonality is 4.11D-15 for 1842 481. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 481. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1662 166. Error on total polarization charges = 0.01765 SCF Done: E(RB3LYP) = -691.366981041 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008386692 -0.002929588 -0.001194173 2 6 0.002051146 -0.004240173 0.001040984 3 6 0.000082570 0.000319887 0.002003676 4 6 0.001406121 0.000242094 0.000724802 5 6 -0.000454899 0.000264546 0.000148674 6 6 -0.000181907 -0.000057049 0.000053305 7 6 0.000091456 -0.000106976 0.000107394 8 6 0.000517775 0.000155369 -0.000009149 9 1 0.000017469 -0.000012240 0.000075238 10 1 -0.000037664 -0.000035298 -0.000019009 11 1 0.000032176 0.000022396 -0.000038015 12 1 0.000041831 -0.000005996 -0.000006178 13 1 -0.000072285 0.000334241 0.000938495 14 8 0.000988330 0.002947821 -0.000234554 15 6 0.002728452 -0.000531860 -0.001784401 16 6 0.000461607 0.000456049 0.001291444 17 6 0.000044600 -0.000347950 -0.000039896 18 6 0.000193052 -0.000309233 -0.000084118 19 6 -0.000227754 0.000902375 0.000143272 20 6 0.000926228 -0.000398800 -0.002083840 21 1 -0.000239169 0.001928624 0.000635381 22 1 0.000060663 0.000077601 -0.000006050 23 1 -0.000060716 0.000076676 0.000010263 24 1 0.000021174 0.000029962 0.000007451 25 1 0.000043833 0.000210902 0.000063382 26 8 -0.000201794 0.001632486 0.000267903 27 1 -0.000119877 0.000195771 -0.000399903 28 1 0.000274271 -0.000821639 -0.001612377 ------------------------------------------------------------------- Cartesian Forces: Max 0.008386692 RMS 0.001344291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008166582 RMS 0.001311689 Search for a local minimum. Step number 6 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.09D-03 DEPred=-1.53D-03 R= 7.08D-01 TightC=F SS= 1.41D+00 RLast= 4.47D-01 DXNew= 4.2426D-01 1.3422D+00 Trust test= 7.08D-01 RLast= 4.47D-01 DXMaxT set to 4.24D-01 ITU= 1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00184 0.00418 0.00727 0.00991 0.01228 Eigenvalues --- 0.01629 0.01780 0.02091 0.02128 0.02169 Eigenvalues --- 0.02171 0.02182 0.02183 0.02190 0.02191 Eigenvalues --- 0.02195 0.02195 0.02198 0.02199 0.02204 Eigenvalues --- 0.02210 0.02227 0.02366 0.06336 0.06645 Eigenvalues --- 0.07669 0.15945 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16009 Eigenvalues --- 0.16021 0.16157 0.17893 0.20616 0.21970 Eigenvalues --- 0.22000 0.22002 0.22022 0.22393 0.23502 Eigenvalues --- 0.23849 0.25020 0.26872 0.28702 0.31712 Eigenvalues --- 0.33078 0.34266 0.34892 0.35424 0.35555 Eigenvalues --- 0.35572 0.35574 0.35603 0.35622 0.35652 Eigenvalues --- 0.35732 0.35785 0.40010 0.41928 0.42191 Eigenvalues --- 0.42451 0.42594 0.45461 0.46040 0.46368 Eigenvalues --- 0.46668 0.46949 0.47005 0.47051 0.47693 Eigenvalues --- 0.50875 0.54288 0.95475 RFO step: Lambda=-1.49227012D-03 EMin= 1.84474637D-03 Quartic linear search produced a step of -0.11567. Iteration 1 RMS(Cart)= 0.08535092 RMS(Int)= 0.00242558 Iteration 2 RMS(Cart)= 0.00466413 RMS(Int)= 0.00059158 Iteration 3 RMS(Cart)= 0.00000923 RMS(Int)= 0.00059156 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00059156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92186 0.00457 0.00222 -0.00039 0.00184 2.92370 R2 2.84791 0.00442 0.00108 0.00681 0.00789 2.85580 R3 2.70201 -0.00171 0.00071 -0.00621 -0.00550 2.69651 R4 2.06786 0.00010 -0.00001 -0.00122 -0.00124 2.06662 R5 2.81254 0.00331 0.00051 0.01195 0.01247 2.82501 R6 2.30565 -0.00061 -0.00057 0.00258 0.00201 2.30766 R7 2.64625 0.00026 -0.00056 0.00345 0.00290 2.64915 R8 2.64862 0.00050 -0.00012 0.00300 0.00288 2.65150 R9 2.62822 -0.00017 0.00000 -0.00031 -0.00031 2.62791 R10 2.04055 -0.00099 -0.00068 0.00558 0.00490 2.04545 R11 2.63026 -0.00037 -0.00014 -0.00019 -0.00033 2.62993 R12 2.04683 0.00004 -0.00003 0.00022 0.00019 2.04702 R13 2.63491 -0.00058 -0.00011 0.00017 0.00006 2.63497 R14 2.04752 0.00000 -0.00003 0.00020 0.00017 2.04768 R15 2.62101 -0.00011 -0.00010 0.00025 0.00015 2.62116 R16 2.04711 -0.00003 -0.00002 -0.00002 -0.00004 2.04707 R17 2.04529 0.00001 0.00013 -0.00167 -0.00155 2.04374 R18 2.63867 0.00052 -0.00011 0.00302 0.00291 2.64158 R19 2.63439 0.00126 0.00048 -0.00059 -0.00009 2.63430 R20 2.62822 -0.00019 0.00010 -0.00080 -0.00071 2.62751 R21 2.04949 0.00002 0.00004 -0.00021 -0.00016 2.04933 R22 2.63202 -0.00049 -0.00035 0.00070 0.00033 2.63235 R23 2.04728 0.00002 -0.00000 0.00017 0.00017 2.04745 R24 2.63103 -0.00075 -0.00013 0.00008 -0.00006 2.63097 R25 2.04730 0.00002 0.00001 0.00002 0.00003 2.04733 R26 2.63011 0.00052 -0.00006 0.00077 0.00071 2.63083 R27 2.04758 0.00004 0.00002 -0.00004 -0.00002 2.04756 R28 2.04782 -0.00187 -0.00095 0.00216 0.00121 2.04903 R29 1.82456 -0.00019 -0.00000 -0.00011 -0.00011 1.82445 A1 1.98431 -0.00268 0.00395 -0.03982 -0.03577 1.94853 A2 1.94328 0.00182 -0.00395 0.02071 0.01662 1.95990 A3 1.79997 0.00124 0.00277 0.00802 0.01085 1.81082 A4 1.92395 0.00037 -0.00150 0.00419 0.00271 1.92666 A5 1.88961 0.00012 -0.00246 0.01656 0.01425 1.90385 A6 1.91771 -0.00087 0.00148 -0.00913 -0.00779 1.90992 A7 2.10628 0.00817 0.00303 0.00188 0.00113 2.10741 A8 2.05975 -0.00380 0.00112 -0.01855 -0.02108 2.03867 A9 2.11699 -0.00433 -0.00419 0.01933 0.01117 2.12815 A10 2.14578 0.00335 0.00197 -0.00523 -0.00327 2.14251 A11 2.05663 -0.00208 -0.00155 0.00775 0.00618 2.06282 A12 2.08064 -0.00126 -0.00043 -0.00236 -0.00280 2.07783 A13 2.09621 0.00042 0.00045 0.00032 0.00078 2.09699 A14 2.09673 -0.00023 0.00081 -0.00533 -0.00452 2.09221 A15 2.08982 -0.00019 -0.00130 0.00515 0.00385 2.09366 A16 2.09878 0.00034 -0.00015 0.00137 0.00122 2.10000 A17 2.08879 -0.00016 0.00000 -0.00068 -0.00068 2.08811 A18 2.09561 -0.00018 0.00015 -0.00069 -0.00054 2.09507 A19 2.09396 -0.00024 -0.00012 -0.00071 -0.00084 2.09312 A20 2.09520 0.00009 0.00005 -0.00010 -0.00005 2.09516 A21 2.09402 0.00015 0.00008 0.00081 0.00089 2.09491 A22 2.09338 -0.00007 -0.00003 0.00065 0.00063 2.09400 A23 2.09583 0.00007 0.00005 0.00020 0.00025 2.09608 A24 2.09398 0.00001 -0.00002 -0.00086 -0.00088 2.09310 A25 2.10318 0.00081 0.00028 0.00082 0.00110 2.10428 A26 2.07553 -0.00033 -0.00022 0.00118 0.00096 2.07648 A27 2.10439 -0.00048 -0.00005 -0.00198 -0.00203 2.10237 A28 2.08404 -0.00306 -0.00259 0.00301 0.00032 2.08436 A29 2.11829 0.00443 0.00366 -0.00407 -0.00052 2.11778 A30 2.08062 -0.00136 -0.00106 0.00155 0.00043 2.08105 A31 2.10312 0.00069 0.00073 -0.00066 0.00006 2.10319 A32 2.09013 -0.00015 -0.00036 0.00253 0.00217 2.09230 A33 2.08992 -0.00054 -0.00037 -0.00189 -0.00226 2.08766 A34 2.09538 0.00031 -0.00003 -0.00003 -0.00008 2.09530 A35 2.08999 -0.00013 0.00001 -0.00004 -0.00002 2.08996 A36 2.09774 -0.00018 0.00002 0.00012 0.00015 2.09789 A37 2.08808 -0.00021 -0.00023 0.00003 -0.00022 2.08786 A38 2.09789 0.00001 0.00013 -0.00063 -0.00050 2.09739 A39 2.09715 0.00020 0.00009 0.00070 0.00079 2.09793 A40 2.09916 0.00031 0.00011 0.00141 0.00153 2.10069 A41 2.09582 -0.00023 -0.00014 0.00008 -0.00007 2.09575 A42 2.08820 -0.00008 0.00003 -0.00148 -0.00146 2.08674 A43 2.09972 0.00027 0.00048 -0.00191 -0.00147 2.09825 A44 2.09192 0.00001 0.00043 -0.00185 -0.00151 2.09042 A45 2.09090 -0.00026 -0.00090 0.00449 0.00350 2.09440 A46 1.89472 -0.00008 0.00053 -0.00261 -0.00208 1.89264 D1 -1.11017 0.00065 0.01217 -0.00923 0.00218 -1.10799 D2 2.05072 -0.00138 0.00609 -0.16456 -0.15774 1.89297 D3 1.07562 0.00052 0.00998 -0.01814 -0.00900 1.06663 D4 -2.04668 -0.00152 0.00390 -0.17347 -0.16892 -2.21559 D5 3.13115 0.00106 0.01136 -0.01460 -0.00387 3.12728 D6 0.00885 -0.00098 0.00528 -0.16993 -0.16379 -0.15494 D7 -1.27391 0.00087 -0.02014 0.08580 0.06575 -1.20817 D8 1.89076 0.00054 -0.02111 0.06102 0.04001 1.93077 D9 2.81320 0.00020 -0.01665 0.08545 0.06873 2.88194 D10 -0.30531 -0.00013 -0.01762 0.06067 0.04299 -0.26231 D11 0.71505 0.00097 -0.01610 0.08386 0.06773 0.78278 D12 -2.40346 0.00064 -0.01707 0.05908 0.04199 -2.36147 D13 1.08400 0.00153 -0.00290 0.04288 0.04002 1.12402 D14 -2.98012 -0.00032 -0.00180 0.00946 0.00760 -2.97252 D15 -0.89898 -0.00049 -0.00484 0.02678 0.02196 -0.87701 D16 -0.38339 -0.00092 -0.00603 -0.05630 -0.06316 -0.44654 D17 2.77571 -0.00099 -0.00557 -0.06716 -0.07356 2.70215 D18 2.73828 0.00120 0.00015 0.10374 0.10473 2.84300 D19 -0.38581 0.00113 0.00061 0.09289 0.09432 -0.29149 D20 -3.12459 0.00003 0.00110 -0.00841 -0.00728 -3.13187 D21 -0.01437 -0.00005 -0.00005 -0.00294 -0.00297 -0.01734 D22 -0.00073 0.00009 0.00061 0.00268 0.00329 0.00256 D23 3.10949 0.00001 -0.00053 0.00816 0.00761 3.11710 D24 -3.14108 -0.00003 -0.00111 0.00510 0.00401 -3.13707 D25 -0.01331 0.00007 -0.00060 0.00711 0.00652 -0.00679 D26 0.01734 -0.00014 -0.00069 -0.00530 -0.00599 0.01135 D27 -3.13807 -0.00005 -0.00019 -0.00329 -0.00348 -3.14155 D28 -0.01374 0.00000 -0.00029 0.00200 0.00172 -0.01203 D29 3.12685 -0.00003 -0.00032 0.00113 0.00081 3.12766 D30 -3.12409 0.00008 0.00080 -0.00326 -0.00245 -3.12654 D31 0.01650 0.00005 0.00077 -0.00414 -0.00336 0.01314 D32 0.01176 -0.00005 0.00003 -0.00414 -0.00411 0.00765 D33 -3.13281 -0.00001 0.00019 -0.00173 -0.00154 -3.13435 D34 -3.12882 -0.00002 0.00006 -0.00326 -0.00320 -3.13202 D35 0.00979 0.00002 0.00022 -0.00085 -0.00063 0.00916 D36 0.00481 0.00000 -0.00011 0.00154 0.00143 0.00624 D37 -3.13830 0.00001 -0.00018 0.00310 0.00292 -3.13537 D38 -3.13380 -0.00004 -0.00027 -0.00086 -0.00114 -3.13494 D39 0.00627 -0.00003 -0.00034 0.00070 0.00036 0.00663 D40 -0.01942 0.00009 0.00044 0.00319 0.00363 -0.01579 D41 3.13622 -0.00001 -0.00007 0.00112 0.00106 3.13728 D42 3.12369 0.00007 0.00051 0.00163 0.00214 3.12583 D43 -0.00385 -0.00002 0.00000 -0.00044 -0.00043 -0.00429 D44 3.13963 -0.00015 -0.00087 -0.00566 -0.00654 3.13309 D45 -0.00635 -0.00017 -0.00051 -0.01073 -0.01126 -0.01762 D46 -0.02454 0.00025 0.00012 0.01850 0.01864 -0.00590 D47 3.11266 0.00023 0.00048 0.01344 0.01392 3.12658 D48 3.13222 0.00017 0.00077 0.01138 0.01213 -3.13883 D49 0.02904 -0.00024 0.00042 -0.01070 -0.01027 0.01877 D50 0.01367 -0.00014 -0.00018 -0.01338 -0.01356 0.00011 D51 -3.08951 -0.00054 -0.00054 -0.03546 -0.03596 -3.12548 D52 0.01528 -0.00014 0.00007 -0.01003 -0.00997 0.00532 D53 -3.13965 -0.00006 0.00006 -0.00555 -0.00549 3.13805 D54 -3.12192 -0.00013 -0.00029 -0.00497 -0.00527 -3.12718 D55 0.00634 -0.00004 -0.00030 -0.00050 -0.00079 0.00554 D56 0.00502 -0.00004 -0.00017 -0.00376 -0.00393 0.00109 D57 3.13385 0.00009 -0.00014 0.00471 0.00458 3.13843 D58 -3.12317 -0.00013 -0.00016 -0.00826 -0.00842 -3.13160 D59 0.00566 -0.00000 -0.00013 0.00022 0.00009 0.00574 D60 -0.01585 0.00016 0.00011 0.00884 0.00897 -0.00688 D61 3.12187 0.00019 0.00026 0.01217 0.01244 3.13431 D62 3.13850 0.00003 0.00008 0.00038 0.00046 3.13897 D63 -0.00697 0.00006 0.00023 0.00370 0.00394 -0.00303 D64 0.00645 -0.00007 0.00006 -0.00021 -0.00016 0.00629 D65 3.10965 0.00034 0.00044 0.02172 0.02219 3.13184 D66 -3.13129 -0.00011 -0.00009 -0.00352 -0.00362 -3.13490 D67 -0.02808 0.00030 0.00029 0.01841 0.01873 -0.00935 Item Value Threshold Converged? Maximum Force 0.008167 0.000450 NO RMS Force 0.001312 0.000300 NO Maximum Displacement 0.338010 0.001800 NO RMS Displacement 0.086623 0.001200 NO Predicted change in Energy=-8.699132D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198468 -0.078455 -0.073683 2 6 0 0.127981 0.049659 1.466547 3 6 0 1.368208 -0.028707 2.297517 4 6 0 2.520427 -0.708339 1.878317 5 6 0 3.640872 -0.756629 2.700586 6 6 0 3.632298 -0.119638 3.937918 7 6 0 2.492511 0.563141 4.360950 8 6 0 1.366605 0.600377 3.551702 9 1 0 0.477023 1.124303 3.873867 10 1 0 2.484813 1.064792 5.321024 11 1 0 4.510208 -0.154482 4.572128 12 1 0 4.522244 -1.295068 2.373988 13 1 0 2.528543 -1.217579 0.923221 14 8 0 -0.950615 0.365554 1.944115 15 6 0 0.989875 1.051158 -0.691294 16 6 0 0.465300 2.346750 -0.674228 17 6 0 1.178802 3.404401 -1.226990 18 6 0 2.423613 3.177285 -1.809452 19 6 0 2.946267 1.887121 -1.835313 20 6 0 2.235639 0.828683 -1.275967 21 1 0 2.644079 -0.175258 -1.307397 22 1 0 3.910812 1.701031 -2.292527 23 1 0 2.979919 3.999489 -2.243345 24 1 0 0.759090 4.403121 -1.210000 25 1 0 -0.509084 2.529348 -0.234593 26 8 0 0.723973 -1.338551 -0.488576 27 1 0 0.113390 -2.031568 -0.207465 28 1 0 -0.845503 0.002060 -0.389308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547155 0.000000 3 C 2.644495 1.494930 0.000000 4 C 3.098153 2.543210 1.401869 0.000000 5 C 4.472877 3.809640 2.420193 1.390631 0.000000 6 C 5.280703 4.291453 2.797371 2.413458 1.391697 7 C 5.033910 3.772564 2.423241 2.789428 2.411915 8 C 3.868950 2.487037 1.403115 2.417491 2.781754 9 H 4.136106 2.659301 2.146747 3.393567 3.863216 10 H 5.969694 4.630566 3.403548 3.872660 3.394222 11 H 6.338804 5.374962 3.880958 3.394496 2.149651 12 H 5.115298 4.684153 3.399626 2.144111 1.083235 13 H 2.778609 2.768356 2.156034 1.082405 2.146806 14 O 2.364116 1.221159 2.378503 3.633966 4.786783 15 C 1.511223 2.530245 3.200349 3.470060 4.669125 16 C 2.512663 3.158058 3.910154 4.480245 5.577148 17 C 3.797560 4.428731 4.923845 5.325177 6.229110 18 C 4.308597 5.077809 5.315963 5.357899 6.107196 19 C 3.810148 4.713945 4.820887 4.550692 5.295873 20 C 2.533467 3.545488 3.775889 3.520376 4.505648 21 H 2.740882 3.751813 3.826843 3.232374 4.170793 22 H 4.676680 5.582784 5.524973 5.013399 5.571726 23 H 5.391988 6.123561 6.280398 6.273983 6.892021 24 H 4.657256 5.149255 5.684610 6.226317 7.086632 25 H 2.706873 3.073855 4.059489 4.911715 6.052690 26 O 1.426931 2.470797 3.145321 3.037532 4.360927 27 H 1.959536 2.670961 3.443974 3.448949 4.746088 28 H 1.093608 2.096219 3.481450 4.120228 5.500056 6 7 8 9 10 6 C 0.000000 7 C 1.394367 0.000000 8 C 2.408516 1.387059 0.000000 9 H 3.392234 2.148103 1.081501 0.000000 10 H 2.152343 1.083261 2.143961 2.475687 0.000000 11 H 1.083588 2.151901 3.390180 4.288291 2.479859 12 H 2.149306 3.394227 3.864943 4.946393 4.290115 13 H 3.392955 3.871724 3.400586 4.289459 4.954978 14 O 5.021330 4.211324 2.830015 2.517497 4.867711 15 C 5.457359 5.293509 4.283474 4.594460 6.195401 16 C 6.114314 5.713481 4.660543 4.709532 6.454835 17 C 6.716752 6.404972 5.543800 5.631171 7.075021 18 C 6.735197 6.701668 6.041498 6.348549 7.437073 19 C 6.150440 6.352361 5.759425 6.266881 7.218194 20 C 5.480379 5.649011 4.910574 5.449855 6.605916 21 H 5.337883 5.718248 5.083739 5.764590 6.745299 22 H 6.496987 6.897472 6.468342 7.081521 7.772029 23 H 7.456595 7.460748 6.909364 7.207737 8.128791 24 H 7.430459 6.984674 6.124030 6.056064 7.535040 25 H 6.448102 5.830485 4.644908 4.452640 6.478674 26 O 5.434883 5.501097 4.527281 5.015730 6.529018 27 H 5.763886 5.767421 4.756997 5.171946 6.765743 28 H 6.228194 5.832847 4.558834 4.602518 6.695394 11 12 13 14 15 11 H 0.000000 12 H 2.476470 0.000000 13 H 4.286222 2.466895 0.000000 14 O 6.082555 5.735385 3.956397 0.000000 15 C 6.445923 5.232433 3.181403 3.343790 0.000000 16 C 7.081080 6.246058 4.417381 3.575706 1.397865 17 C 7.575862 6.799312 5.273320 4.881077 2.420829 18 C 7.495273 6.473589 5.176229 5.777587 2.797552 19 C 6.904300 5.507108 4.174106 5.637812 2.415592 20 C 6.351416 4.802192 3.018179 4.553639 1.394011 21 H 6.168605 4.281830 2.464840 4.877154 2.149435 22 H 7.136224 5.579141 4.557410 6.585295 3.393841 23 H 8.126987 7.192416 6.119532 6.796278 3.880952 24 H 8.262907 7.712045 6.266886 5.401247 3.399701 25 H 7.449886 6.837040 4.960562 3.102212 2.154182 26 O 6.430266 4.756367 2.294402 3.409722 2.412987 27 H 6.760175 5.161814 2.788188 3.392285 3.241221 28 H 7.302328 6.175035 3.820267 2.363904 2.135513 16 17 18 19 20 16 C 0.000000 17 C 1.390416 0.000000 18 C 2.411122 1.392981 0.000000 19 C 2.777512 2.407514 1.392250 0.000000 20 C 2.408467 2.784533 2.415755 1.392175 0.000000 21 H 3.392418 3.868780 3.397089 2.150213 1.084301 22 H 3.861009 3.391270 2.150453 1.083523 2.144899 23 H 3.393668 2.152006 1.083401 2.151679 3.397614 24 H 2.145233 1.083461 2.152360 3.391904 3.867965 25 H 1.084457 2.144652 3.391271 3.861892 3.392673 26 O 3.699029 4.821588 5.002626 4.142131 2.757176 27 H 4.417168 5.632432 5.919091 5.102077 3.718423 28 H 2.701287 4.046658 4.773467 4.474584 3.311028 21 22 23 24 25 21 H 0.000000 22 H 2.468917 0.000000 23 H 4.291538 2.480300 0.000000 24 H 4.952194 4.290280 2.482499 0.000000 25 H 4.290483 4.945370 4.285970 2.463880 0.000000 26 O 2.389671 4.759122 6.055012 5.786923 4.067626 27 H 3.325676 5.718408 6.981077 6.544251 4.603278 28 H 3.612688 5.397340 5.835301 4.755795 2.554271 26 27 28 26 O 0.000000 27 H 0.965457 0.000000 28 H 2.066482 2.255701 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724240 1.541319 0.638261 2 6 0 0.592130 1.562048 -0.174406 3 6 0 1.552201 0.418351 -0.103435 4 6 0 1.630543 -0.438676 1.003183 5 6 0 2.552597 -1.479585 1.016558 6 6 0 3.393654 -1.687211 -0.072633 7 6 0 3.319259 -0.842959 -1.179865 8 6 0 2.412697 0.206778 -1.191330 9 1 0 2.351215 0.868721 -2.044380 10 1 0 3.968605 -1.005554 -2.031550 11 1 0 4.105842 -2.503786 -0.060214 12 1 0 2.614972 -2.128921 1.881353 13 1 0 0.988896 -0.273939 1.859192 14 8 0 0.729162 2.471522 -0.977718 15 6 0 -1.634009 0.418172 0.197061 16 6 0 -2.238144 0.478122 -1.062086 17 6 0 -3.071145 -0.547622 -1.494770 18 6 0 -3.314873 -1.643267 -0.669812 19 6 0 -2.721174 -1.703210 0.588079 20 6 0 -1.881520 -0.679922 1.019372 21 1 0 -1.429411 -0.728184 2.003738 22 1 0 -2.911076 -2.548775 1.238447 23 1 0 -3.965944 -2.442203 -1.003825 24 1 0 -3.535670 -0.486965 -2.471718 25 1 0 -2.063983 1.334157 -1.704673 26 8 0 -0.491359 1.469302 2.044217 27 1 0 -0.039267 2.276347 2.320618 28 1 0 -1.194468 2.498475 0.395948 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8026466 0.3866453 0.3494670 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1017.9612779546 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.31D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632218/Gau-10699.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999537 0.029379 -0.000884 -0.007925 Ang= 3.49 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Inv3: Mode=1 IEnd= 13970892. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 508. Iteration 1 A*A^-1 deviation from orthogonality is 7.07D-15 for 1803 508. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 508. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 542 497. Error on total polarization charges = 0.01756 SCF Done: E(RB3LYP) = -691.367119233 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005287652 -0.007575876 0.000559463 2 6 0.002738012 0.013451392 -0.001520031 3 6 -0.001983749 -0.004108670 0.001817175 4 6 -0.000403275 -0.000481291 -0.000381181 5 6 -0.000044134 0.000090878 -0.000249432 6 6 -0.000293311 0.000116284 -0.000093051 7 6 0.000147044 0.000027268 -0.000227670 8 6 -0.000288497 -0.000981722 -0.001154019 9 1 -0.000613453 0.000202719 0.000075462 10 1 -0.000045949 -0.000040450 -0.000010129 11 1 -0.000076014 0.000000712 -0.000028922 12 1 0.000028494 0.000058108 -0.000002054 13 1 0.000122626 0.000978229 0.002035053 14 8 0.002420846 -0.003694223 0.003363008 15 6 0.001463596 0.000157804 -0.000414747 16 6 -0.000042212 -0.000609457 -0.000063774 17 6 0.000195710 -0.000475708 -0.000082745 18 6 0.000266388 -0.000463146 0.000134077 19 6 -0.000077620 0.000746388 -0.000094800 20 6 0.000751817 -0.000733963 -0.000868992 21 1 -0.000674863 0.002134300 -0.000043532 22 1 0.000070399 0.000121381 -0.000077440 23 1 -0.000012185 -0.000023340 -0.000060708 24 1 0.000049153 -0.000026495 0.000031481 25 1 0.000132970 -0.000138778 0.000163659 26 8 0.001119975 0.000002294 -0.001205565 27 1 0.000132976 0.000388342 -0.000507471 28 1 0.000202906 0.000877021 -0.001093117 ------------------------------------------------------------------- Cartesian Forces: Max 0.013451392 RMS 0.002058796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007240079 RMS 0.001234769 Search for a local minimum. Step number 7 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.38D-04 DEPred=-8.70D-04 R= 1.59D-01 Trust test= 1.59D-01 RLast= 3.71D-01 DXMaxT set to 4.24D-01 ITU= 0 1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00183 0.00427 0.00763 0.01219 0.01605 Eigenvalues --- 0.01776 0.02086 0.02105 0.02162 0.02169 Eigenvalues --- 0.02178 0.02182 0.02188 0.02191 0.02192 Eigenvalues --- 0.02195 0.02198 0.02198 0.02203 0.02210 Eigenvalues --- 0.02226 0.02335 0.03282 0.06197 0.06847 Eigenvalues --- 0.07435 0.15908 0.15983 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16027 0.16109 0.17255 0.18686 0.21965 Eigenvalues --- 0.21999 0.22006 0.22011 0.22411 0.23495 Eigenvalues --- 0.24162 0.24986 0.26042 0.28064 0.31108 Eigenvalues --- 0.32283 0.33918 0.34509 0.35425 0.35555 Eigenvalues --- 0.35572 0.35574 0.35603 0.35621 0.35647 Eigenvalues --- 0.35658 0.35738 0.40040 0.40546 0.42225 Eigenvalues --- 0.42451 0.42523 0.42865 0.46038 0.46328 Eigenvalues --- 0.46604 0.46951 0.47009 0.47039 0.47577 Eigenvalues --- 0.47729 0.54281 0.95435 RFO step: Lambda=-1.20621256D-03 EMin= 1.82529535D-03 Quartic linear search produced a step of -0.45247. Iteration 1 RMS(Cart)= 0.06491497 RMS(Int)= 0.00073160 Iteration 2 RMS(Cart)= 0.00257915 RMS(Int)= 0.00010345 Iteration 3 RMS(Cart)= 0.00000321 RMS(Int)= 0.00010344 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92370 0.00401 -0.00083 0.02327 0.02244 2.94614 R2 2.85580 0.00219 -0.00357 0.01747 0.01390 2.86970 R3 2.69651 0.00061 0.00249 -0.00204 0.00045 2.69696 R4 2.06662 0.00019 0.00056 0.00109 0.00165 2.06827 R5 2.82501 -0.00166 -0.00564 0.01479 0.00915 2.83416 R6 2.30766 -0.00178 -0.00091 -0.00400 -0.00491 2.30274 R7 2.64915 -0.00092 -0.00131 0.00213 0.00081 2.64996 R8 2.65150 -0.00138 -0.00130 -0.00018 -0.00149 2.65002 R9 2.62791 -0.00030 0.00014 -0.00059 -0.00045 2.62746 R10 2.04545 -0.00226 -0.00222 -0.00271 -0.00493 2.04052 R11 2.62993 -0.00020 0.00015 -0.00153 -0.00138 2.62855 R12 2.04702 -0.00001 -0.00009 0.00004 -0.00005 2.04697 R13 2.63497 -0.00039 -0.00003 -0.00164 -0.00167 2.63330 R14 2.04768 -0.00008 -0.00008 -0.00013 -0.00021 2.04748 R15 2.62116 -0.00029 -0.00007 -0.00049 -0.00055 2.62061 R16 2.04707 -0.00003 0.00002 -0.00020 -0.00018 2.04688 R17 2.04374 0.00063 0.00070 0.00037 0.00107 2.04481 R18 2.64158 -0.00084 -0.00132 -0.00084 -0.00215 2.63943 R19 2.63430 0.00075 0.00004 0.00410 0.00415 2.63845 R20 2.62751 -0.00010 0.00032 -0.00007 0.00025 2.62776 R21 2.04933 -0.00008 0.00007 -0.00002 0.00005 2.04938 R22 2.63235 -0.00031 -0.00015 -0.00193 -0.00208 2.63027 R23 2.04745 -0.00004 -0.00008 0.00013 0.00005 2.04750 R24 2.63097 -0.00100 0.00003 -0.00234 -0.00232 2.62865 R25 2.04733 -0.00000 -0.00001 0.00016 0.00015 2.04748 R26 2.63083 0.00031 -0.00032 0.00152 0.00120 2.63202 R27 2.04756 0.00008 0.00001 0.00029 0.00030 2.04786 R28 2.04903 -0.00223 -0.00055 -0.00835 -0.00890 2.04013 R29 1.82445 -0.00051 0.00005 -0.00080 -0.00075 1.82370 A1 1.94853 -0.00125 0.01619 -0.03904 -0.02286 1.92567 A2 1.95990 0.00257 -0.00752 0.01140 0.00364 1.96354 A3 1.81082 0.00038 -0.00491 0.04745 0.04244 1.85326 A4 1.92666 -0.00128 -0.00122 -0.00402 -0.00538 1.92128 A5 1.90385 -0.00054 -0.00645 -0.00622 -0.01250 1.89135 A6 1.90992 0.00018 0.00352 -0.00695 -0.00371 1.90621 A7 2.10741 0.00583 -0.00051 0.02046 0.02012 2.12753 A8 2.03867 0.00188 0.00954 0.00568 0.01540 2.05407 A9 2.12815 -0.00724 -0.00505 -0.02239 -0.02729 2.10087 A10 2.14251 0.00296 0.00148 0.01477 0.01625 2.15877 A11 2.06282 -0.00313 -0.00280 -0.00817 -0.01096 2.05185 A12 2.07783 0.00017 0.00127 -0.00659 -0.00532 2.07252 A13 2.09699 0.00008 -0.00035 0.00309 0.00273 2.09972 A14 2.09221 0.00013 0.00205 0.00149 0.00354 2.09575 A15 2.09366 -0.00021 -0.00174 -0.00453 -0.00627 2.08740 A16 2.10000 -0.00020 -0.00055 0.00065 0.00010 2.10010 A17 2.08811 0.00013 0.00031 0.00018 0.00049 2.08860 A18 2.09507 0.00007 0.00025 -0.00084 -0.00060 2.09447 A19 2.09312 -0.00009 0.00038 -0.00130 -0.00092 2.09220 A20 2.09516 0.00007 0.00002 0.00017 0.00020 2.09535 A21 2.09491 0.00003 -0.00040 0.00113 0.00073 2.09563 A22 2.09400 -0.00014 -0.00028 -0.00035 -0.00063 2.09338 A23 2.09608 0.00010 -0.00011 0.00025 0.00014 2.09622 A24 2.09310 0.00003 0.00040 0.00009 0.00049 2.09359 A25 2.10428 0.00017 -0.00050 0.00457 0.00407 2.10835 A26 2.07648 -0.00025 -0.00043 -0.00270 -0.00314 2.07335 A27 2.10237 0.00008 0.00092 -0.00184 -0.00092 2.10144 A28 2.08436 -0.00222 -0.00014 -0.01082 -0.01096 2.07340 A29 2.11778 0.00305 0.00023 0.01612 0.01636 2.13413 A30 2.08105 -0.00083 -0.00019 -0.00535 -0.00551 2.07553 A31 2.10319 0.00034 -0.00003 0.00302 0.00300 2.10618 A32 2.09230 -0.00033 -0.00098 -0.00021 -0.00120 2.09111 A33 2.08766 -0.00000 0.00102 -0.00280 -0.00178 2.08588 A34 2.09530 0.00037 0.00004 0.00144 0.00148 2.09678 A35 2.08996 -0.00017 0.00001 -0.00006 -0.00005 2.08991 A36 2.09789 -0.00020 -0.00007 -0.00134 -0.00140 2.09648 A37 2.08786 -0.00020 0.00010 -0.00175 -0.00165 2.08620 A38 2.09739 0.00013 0.00023 -0.00007 0.00016 2.09755 A39 2.09793 0.00008 -0.00036 0.00185 0.00150 2.09943 A40 2.10069 -0.00008 -0.00069 0.00100 0.00031 2.10101 A41 2.09575 -0.00010 0.00003 -0.00192 -0.00189 2.09385 A42 2.08674 0.00018 0.00066 0.00092 0.00158 2.08832 A43 2.09825 0.00041 0.00066 0.00174 0.00240 2.10065 A44 2.09042 0.00001 0.00068 -0.00268 -0.00201 2.08840 A45 2.09440 -0.00042 -0.00158 0.00133 -0.00028 2.09413 A46 1.89264 0.00003 0.00094 0.00287 0.00382 1.89646 D1 -1.10799 -0.00189 -0.00099 -0.08517 -0.08655 -1.19454 D2 1.89297 0.00112 0.07137 -0.05777 0.01373 1.90670 D3 1.06663 -0.00258 0.00407 -0.11190 -0.10819 0.95844 D4 -2.21559 0.00043 0.07643 -0.08451 -0.00791 -2.22350 D5 3.12728 -0.00087 0.00175 -0.08627 -0.08455 3.04273 D6 -0.15494 0.00214 0.07411 -0.05888 0.01573 -0.13922 D7 -1.20817 0.00088 -0.02975 0.03466 0.00492 -1.20325 D8 1.93077 0.00101 -0.01810 0.00921 -0.00892 1.92184 D9 2.88194 -0.00059 -0.03110 0.05176 0.02064 2.90258 D10 -0.26231 -0.00046 -0.01945 0.02631 0.00680 -0.25551 D11 0.78278 0.00032 -0.03065 0.06675 0.03617 0.81895 D12 -2.36147 0.00045 -0.01900 0.04130 0.02233 -2.33914 D13 1.12402 0.00115 -0.01811 0.05971 0.04159 1.16561 D14 -2.97252 0.00045 -0.00344 0.01388 0.01038 -2.96214 D15 -0.87701 -0.00090 -0.00994 -0.00071 -0.01058 -0.88759 D16 -0.44654 0.00215 0.02858 0.03436 0.06254 -0.38400 D17 2.70215 0.00218 0.03328 0.03295 0.06585 2.76800 D18 2.84300 -0.00184 -0.04739 0.00301 -0.04399 2.79901 D19 -0.29149 -0.00181 -0.04268 0.00160 -0.04069 -0.33218 D20 -3.13187 -0.00016 0.00330 -0.00579 -0.00249 -3.13436 D21 -0.01734 -0.00003 0.00134 -0.00400 -0.00265 -0.01999 D22 0.00256 -0.00021 -0.00149 -0.00437 -0.00586 -0.00329 D23 3.11710 -0.00008 -0.00344 -0.00258 -0.00601 3.11108 D24 -3.13707 0.00015 -0.00181 0.00099 -0.00080 -3.13788 D25 -0.00679 0.00009 -0.00295 0.00377 0.00084 -0.00595 D26 0.01135 0.00017 0.00271 -0.00046 0.00224 0.01359 D27 -3.14155 0.00010 0.00157 0.00232 0.00388 -3.13767 D28 -0.01203 0.00012 -0.00078 0.00617 0.00540 -0.00663 D29 3.12766 0.00011 -0.00037 0.00316 0.00280 3.13046 D30 -3.12654 -0.00001 0.00111 0.00428 0.00541 -3.12113 D31 0.01314 -0.00002 0.00152 0.00128 0.00281 0.01595 D32 0.00765 0.00000 0.00186 -0.00309 -0.00123 0.00643 D33 -3.13435 -0.00003 0.00070 -0.00308 -0.00238 -3.13673 D34 -3.13202 0.00001 0.00145 -0.00008 0.00138 -3.13064 D35 0.00916 -0.00002 0.00029 -0.00007 0.00022 0.00938 D36 0.00624 -0.00005 -0.00065 -0.00179 -0.00244 0.00380 D37 -3.13537 -0.00006 -0.00132 -0.00090 -0.00223 -3.13760 D38 -3.13494 -0.00001 0.00051 -0.00180 -0.00128 -3.13622 D39 0.00663 -0.00002 -0.00016 -0.00091 -0.00107 0.00556 D40 -0.01579 -0.00004 -0.00164 0.00351 0.00187 -0.01392 D41 3.13728 0.00003 -0.00048 0.00069 0.00021 3.13749 D42 3.12583 -0.00003 -0.00097 0.00262 0.00165 3.12748 D43 -0.00429 0.00003 0.00020 -0.00020 -0.00000 -0.00429 D44 3.13309 0.00005 0.00296 -0.00893 -0.00586 3.12723 D45 -0.01762 0.00017 0.00510 -0.00840 -0.00320 -0.02082 D46 -0.00590 -0.00008 -0.00843 0.01594 0.00748 0.00158 D47 3.12658 0.00003 -0.00630 0.01648 0.01013 3.13671 D48 -3.13883 -0.00006 -0.00549 0.01543 0.01003 -3.12881 D49 0.01877 -0.00006 0.00465 -0.01314 -0.00843 0.01034 D50 0.00011 0.00007 0.00614 -0.00998 -0.00384 -0.00373 D51 -3.12548 0.00007 0.01627 -0.03855 -0.02229 3.13541 D52 0.00532 0.00004 0.00451 -0.00898 -0.00446 0.00086 D53 3.13805 0.00006 0.00248 -0.00305 -0.00057 3.13748 D54 -3.12718 -0.00007 0.00238 -0.00953 -0.00711 -3.13430 D55 0.00554 -0.00005 0.00036 -0.00359 -0.00322 0.00232 D56 0.00109 0.00002 0.00178 -0.00400 -0.00224 -0.00114 D57 3.13843 -0.00003 -0.00207 0.00387 0.00178 3.14021 D58 -3.13160 -0.00000 0.00381 -0.00997 -0.00615 -3.13775 D59 0.00574 -0.00005 -0.00004 -0.00210 -0.00214 0.00360 D60 -0.00688 -0.00003 -0.00406 0.00994 0.00587 -0.00101 D61 3.13431 -0.00004 -0.00563 0.01351 0.00788 -3.14100 D62 3.13897 0.00002 -0.00021 0.00208 0.00185 3.14082 D63 -0.00303 0.00001 -0.00178 0.00564 0.00386 0.00084 D64 0.00629 -0.00001 0.00007 -0.00289 -0.00281 0.00349 D65 3.13184 -0.00001 -0.01004 0.02570 0.01570 -3.13565 D66 -3.13490 -0.00000 0.00164 -0.00644 -0.00481 -3.13971 D67 -0.00935 0.00000 -0.00847 0.02216 0.01369 0.00434 Item Value Threshold Converged? Maximum Force 0.007240 0.000450 NO RMS Force 0.001235 0.000300 NO Maximum Displacement 0.218625 0.001800 NO RMS Displacement 0.065056 0.001200 NO Predicted change in Energy=-9.283231D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.207631 -0.063886 -0.079093 2 6 0 0.168955 0.127520 1.467657 3 6 0 1.398555 -0.013722 2.314682 4 6 0 2.536111 -0.732849 1.920643 5 6 0 3.635591 -0.825334 2.766684 6 6 0 3.620841 -0.198988 4.008565 7 6 0 2.496026 0.518541 4.410733 8 6 0 1.393091 0.602571 3.574315 9 1 0 0.514281 1.154582 3.880656 10 1 0 2.481933 1.010834 5.375457 11 1 0 4.481805 -0.270173 4.662474 12 1 0 4.504882 -1.392129 2.456167 13 1 0 2.552699 -1.239450 0.967208 14 8 0 -0.894536 0.441442 1.972956 15 6 0 0.987983 1.064007 -0.731005 16 6 0 0.444004 2.350428 -0.723758 17 6 0 1.132777 3.415150 -1.294360 18 6 0 2.377224 3.207703 -1.882274 19 6 0 2.925845 1.929486 -1.893173 20 6 0 2.237949 0.862818 -1.319648 21 1 0 2.672164 -0.125574 -1.326815 22 1 0 3.894519 1.760025 -2.348496 23 1 0 2.913940 4.036555 -2.328218 24 1 0 0.694909 4.406162 -1.283671 25 1 0 -0.527960 2.522271 -0.274465 26 8 0 0.757895 -1.324446 -0.459895 27 1 0 0.157584 -2.023049 -0.171940 28 1 0 -0.830935 -0.006496 -0.419647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559028 0.000000 3 C 2.674130 1.499773 0.000000 4 C 3.141380 2.559074 1.402299 0.000000 5 C 4.519862 3.822691 2.422261 1.390394 0.000000 6 C 5.327025 4.298644 2.800378 2.412688 1.390969 7 C 5.072919 3.772247 2.425113 2.787136 2.409876 8 C 3.898316 2.482376 1.402328 2.413395 2.778487 9 H 4.154312 2.645122 2.144563 3.389962 3.860515 10 H 6.006628 4.626123 3.404668 3.870285 3.392364 11 H 6.386985 5.381979 3.883854 3.393734 2.149024 12 H 5.163152 4.699654 3.401366 2.144177 1.083210 13 H 2.824187 2.793079 2.156419 1.079795 2.140622 14 O 2.383492 1.218560 2.362672 3.626435 4.770406 15 C 1.518579 2.526248 3.256729 3.557616 4.776324 16 C 2.510056 3.133572 3.966421 4.569067 5.696919 17 C 3.799534 4.400704 4.985277 5.432448 6.382622 18 C 4.319941 5.058262 5.380502 5.478629 6.281853 19 C 3.827938 4.705603 4.880032 4.667453 5.459583 20 C 2.553419 3.548305 3.831613 3.624161 4.636957 21 H 2.763067 3.760211 3.859416 3.306551 4.263167 22 H 4.697870 5.577448 5.578642 5.126914 5.737264 23 H 5.403359 6.101161 6.344892 6.398656 7.079320 24 H 4.655081 5.114020 5.742703 6.329857 7.240271 25 H 2.695825 3.042287 4.104437 4.980245 6.147374 26 O 1.427168 2.484051 3.134760 3.029686 4.352133 27 H 1.961999 2.704321 3.429386 3.420658 4.708138 28 H 1.094482 2.140013 3.528064 4.164318 5.547347 6 7 8 9 10 6 C 0.000000 7 C 1.393483 0.000000 8 C 2.407060 1.386766 0.000000 9 H 3.391051 2.147753 1.082066 0.000000 10 H 2.151552 1.083164 2.143914 2.475227 0.000000 11 H 1.083478 2.151456 3.389090 4.287472 2.479680 12 H 2.148267 3.392122 3.861648 4.943663 4.288217 13 H 3.387232 3.866731 3.396283 4.286574 4.949894 14 O 4.994245 4.176674 2.797061 2.476419 4.827190 15 C 5.566922 5.386019 4.348888 4.636811 6.286780 16 C 6.243933 5.824912 4.735948 4.757690 6.568721 17 C 6.882838 6.541932 5.628709 5.680976 7.217161 18 C 6.917666 6.844533 6.126140 6.395093 7.583657 19 C 6.312205 6.474159 5.831249 6.305015 7.339888 20 C 5.606218 5.746512 4.973167 5.486284 6.701184 21 H 5.419562 5.776276 5.117353 5.780399 6.800593 22 H 6.657691 7.013148 6.532728 7.113009 7.887721 23 H 7.654694 7.613444 6.996079 7.253568 8.287836 24 H 7.601068 7.126279 6.209250 6.105380 7.685420 25 H 6.554551 5.925412 4.710498 4.496873 6.577653 26 O 5.424965 5.490056 4.515719 5.004528 6.517451 27 H 5.726950 5.738368 4.738648 5.162180 6.736516 28 H 6.282071 5.888709 4.611831 4.652989 6.752280 11 12 13 14 15 11 H 0.000000 12 H 2.475300 0.000000 13 H 4.279713 2.459945 0.000000 14 O 6.053507 5.722691 3.964890 0.000000 15 C 6.563265 5.344086 3.261622 3.353040 0.000000 16 C 7.223773 6.372550 4.493683 3.564855 1.396727 17 C 7.764114 6.967602 5.366206 4.860894 2.422025 18 C 7.704454 6.671391 5.284648 5.763628 2.801935 19 C 7.087738 5.695897 4.285227 5.635295 2.419710 20 C 6.488787 4.947783 3.122228 4.564128 1.396206 21 H 6.258378 4.390213 2.552946 4.891968 2.146289 22 H 7.322590 5.778703 4.668107 6.583970 3.398333 23 H 8.359180 7.408917 6.231096 6.777126 3.885414 24 H 8.459629 7.881780 6.355373 5.371309 3.400195 25 H 7.567619 6.936021 5.018242 3.084661 2.152451 26 O 6.420098 4.748464 2.294595 3.430401 2.414777 27 H 6.718855 5.118985 2.765548 3.432382 3.245309 28 H 7.356812 6.217816 3.859083 2.435004 2.133397 16 17 18 19 20 16 C 0.000000 17 C 1.390549 0.000000 18 C 2.411310 1.391879 0.000000 19 C 2.775655 2.404344 1.391021 0.000000 20 C 2.405474 2.781446 2.415456 1.392808 0.000000 21 H 3.385109 3.861023 3.392088 2.146716 1.079590 22 H 3.859327 3.387900 2.148329 1.083682 2.146563 23 H 3.393803 2.151174 1.083479 2.151545 3.398056 24 H 2.145343 1.083488 2.150537 3.388582 3.864912 25 H 1.084485 2.143704 3.390422 3.860101 3.390641 26 O 3.697682 4.827073 5.018541 4.164417 2.777383 27 H 4.417447 5.637804 5.934037 5.123323 3.738098 28 H 2.696858 4.040909 4.771020 4.475791 3.314175 21 22 23 24 25 21 H 0.000000 22 H 2.468495 0.000000 23 H 4.287725 2.478818 0.000000 24 H 4.944495 4.286420 2.480279 0.000000 25 H 4.284778 4.943779 4.284581 2.462306 0.000000 26 O 2.419353 4.787398 6.072849 5.789856 4.060177 27 H 3.355183 5.745757 6.997559 6.546710 4.597870 28 H 3.620613 5.401016 5.832066 4.748293 2.550986 26 27 28 26 O 0.000000 27 H 0.965058 0.000000 28 H 2.064702 2.259428 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735132 1.497932 0.714448 2 6 0 0.559538 1.515856 -0.153928 3 6 0 1.564755 0.404076 -0.101011 4 6 0 1.691582 -0.479021 0.980884 5 6 0 2.655314 -1.480997 0.959427 6 6 0 3.497538 -1.622018 -0.138556 7 6 0 3.380605 -0.750416 -1.219497 8 6 0 2.428510 0.257594 -1.195997 9 1 0 2.333752 0.940919 -2.029636 10 1 0 4.032038 -0.859145 -2.078017 11 1 0 4.244003 -2.407204 -0.152557 12 1 0 2.751127 -2.150960 1.805189 13 1 0 1.056661 -0.368167 1.847225 14 8 0 0.714725 2.450819 -0.919859 15 6 0 -1.674157 0.403201 0.239183 16 6 0 -2.294986 0.542230 -1.004235 17 6 0 -3.148763 -0.444383 -1.485157 18 6 0 -3.394927 -1.585655 -0.727379 19 6 0 -2.780114 -1.731634 0.511829 20 6 0 -1.922769 -0.745211 0.993328 21 1 0 -1.444698 -0.867598 1.953528 22 1 0 -2.966292 -2.617579 1.107485 23 1 0 -4.061046 -2.354250 -1.100843 24 1 0 -3.625356 -0.319198 -2.450109 25 1 0 -2.115706 1.430465 -1.600058 26 8 0 -0.457916 1.336164 2.105056 27 1 0 0.002270 2.123108 2.421737 28 1 0 -1.223184 2.464418 0.554443 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8231842 0.3723021 0.3414987 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1014.1608493672 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.35D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632218/Gau-10699.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999751 -0.021951 -0.003487 -0.001889 Ang= -2.56 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Inv3: Mode=1 IEnd= 13957947. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 5.05D-15 for 2060 462. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 2145. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 456 253. Error on total polarization charges = 0.01761 SCF Done: E(RB3LYP) = -691.367696156 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002420696 -0.002005520 0.000671788 2 6 0.000844614 -0.001440496 -0.001171353 3 6 0.000322846 -0.001180476 -0.001558826 4 6 -0.000622511 0.000430832 -0.000804624 5 6 -0.000206598 -0.000183800 0.000191620 6 6 0.000302768 0.000054713 0.000208739 7 6 -0.000088481 -0.000064101 -0.000119777 8 6 -0.001167917 0.000317398 -0.000465112 9 1 -0.000079224 0.000141327 0.000055350 10 1 -0.000133080 0.000029694 0.000028400 11 1 0.000020052 0.000064220 0.000034935 12 1 -0.000051642 -0.000037266 -0.000122292 13 1 -0.000245941 0.000699246 -0.000029183 14 8 -0.001061233 0.001265994 -0.000435122 15 6 0.001632187 -0.000062783 0.000083552 16 6 -0.000795876 0.000522581 -0.000374086 17 6 -0.000488196 0.000084724 0.000258243 18 6 0.000283934 0.000069953 0.000014929 19 6 -0.000059780 -0.000296670 -0.000132248 20 6 -0.001480743 0.000638640 0.001312032 21 1 0.000383392 -0.001232977 -0.000700976 22 1 -0.000079172 -0.000236150 -0.000001110 23 1 0.000013943 -0.000113310 -0.000042374 24 1 -0.000096221 -0.000062292 0.000059836 25 1 -0.000010424 -0.000046035 -0.000029430 26 8 0.000673861 0.001479396 -0.000121562 27 1 -0.000258826 0.000275716 -0.000106639 28 1 0.000027570 0.000887441 0.003295292 ------------------------------------------------------------------- Cartesian Forces: Max 0.003295292 RMS 0.000774654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004082897 RMS 0.000731976 Search for a local minimum. Step number 8 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 DE= -5.77D-04 DEPred=-9.28D-04 R= 6.21D-01 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 7.1352D-01 6.7531D-01 Trust test= 6.21D-01 RLast= 2.25D-01 DXMaxT set to 6.75D-01 ITU= 1 0 1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.00321 0.00963 0.01211 0.01624 Eigenvalues --- 0.01776 0.02095 0.02128 0.02164 0.02168 Eigenvalues --- 0.02179 0.02182 0.02190 0.02191 0.02194 Eigenvalues --- 0.02196 0.02198 0.02201 0.02204 0.02210 Eigenvalues --- 0.02226 0.02369 0.03511 0.06535 0.06961 Eigenvalues --- 0.08159 0.15674 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16010 Eigenvalues --- 0.16036 0.16202 0.16374 0.19035 0.21945 Eigenvalues --- 0.21999 0.22002 0.22012 0.22332 0.23503 Eigenvalues --- 0.24130 0.25303 0.25965 0.27889 0.31262 Eigenvalues --- 0.33360 0.34164 0.34875 0.35425 0.35555 Eigenvalues --- 0.35573 0.35574 0.35603 0.35622 0.35652 Eigenvalues --- 0.35734 0.35903 0.38895 0.40557 0.42374 Eigenvalues --- 0.42442 0.42614 0.43352 0.46074 0.46291 Eigenvalues --- 0.46694 0.46956 0.47002 0.47028 0.47687 Eigenvalues --- 0.48051 0.54277 0.95547 RFO step: Lambda=-8.43964702D-04 EMin= 2.20334515D-03 Quartic linear search produced a step of -0.26195. Iteration 1 RMS(Cart)= 0.17439217 RMS(Int)= 0.00751717 Iteration 2 RMS(Cart)= 0.01492428 RMS(Int)= 0.00011364 Iteration 3 RMS(Cart)= 0.00009848 RMS(Int)= 0.00010679 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94614 -0.00408 -0.00588 0.00231 -0.00356 2.94257 R2 2.86970 -0.00109 -0.00364 0.00879 0.00515 2.87485 R3 2.69696 -0.00133 -0.00012 -0.00946 -0.00958 2.68738 R4 2.06827 -0.00100 -0.00043 -0.00602 -0.00646 2.06181 R5 2.83416 -0.00309 -0.00240 -0.00385 -0.00625 2.82791 R6 2.30274 0.00107 0.00129 0.00727 0.00856 2.31130 R7 2.64996 -0.00141 -0.00021 -0.00305 -0.00326 2.64671 R8 2.65002 -0.00048 0.00039 0.00147 0.00186 2.65188 R9 2.62746 0.00010 0.00012 -0.00115 -0.00103 2.62644 R10 2.04052 -0.00031 0.00129 0.00035 0.00164 2.04216 R11 2.62855 0.00049 0.00036 0.00054 0.00090 2.62945 R12 2.04697 0.00001 0.00001 0.00019 0.00020 2.04717 R13 2.63330 0.00037 0.00044 0.00127 0.00170 2.63500 R14 2.04748 0.00003 0.00005 0.00004 0.00009 2.04757 R15 2.62061 -0.00008 0.00014 -0.00116 -0.00102 2.61959 R16 2.04688 0.00004 0.00005 0.00003 0.00008 2.04696 R17 2.04481 0.00015 -0.00028 -0.00056 -0.00084 2.04397 R18 2.63943 0.00048 0.00056 0.00591 0.00647 2.64590 R19 2.63845 -0.00148 -0.00109 -0.00330 -0.00439 2.63406 R20 2.62776 -0.00029 -0.00007 -0.00186 -0.00192 2.62584 R21 2.04938 -0.00001 -0.00001 -0.00050 -0.00051 2.04887 R22 2.63027 0.00063 0.00055 0.00195 0.00250 2.63277 R23 2.04750 -0.00002 -0.00001 -0.00003 -0.00004 2.04746 R24 2.62865 0.00036 0.00061 -0.00076 -0.00015 2.62850 R25 2.04748 -0.00006 -0.00004 -0.00022 -0.00026 2.04722 R26 2.63202 -0.00040 -0.00031 0.00021 -0.00010 2.63192 R27 2.04786 -0.00003 -0.00008 -0.00002 -0.00009 2.04777 R28 2.04013 0.00129 0.00233 0.00382 0.00615 2.04628 R29 1.82370 -0.00007 0.00020 -0.00025 -0.00005 1.82364 A1 1.92567 0.00118 0.00599 -0.00187 0.00394 1.92961 A2 1.96354 0.00131 -0.00095 0.03084 0.03001 1.99355 A3 1.85326 -0.00287 -0.01112 -0.04641 -0.05738 1.79589 A4 1.92128 -0.00166 0.00141 -0.00759 -0.00640 1.91487 A5 1.89135 0.00082 0.00328 0.01314 0.01615 1.90750 A6 1.90621 0.00121 0.00097 0.01064 0.01198 1.91818 A7 2.12753 -0.00040 -0.00527 0.04625 0.04138 2.16892 A8 2.05407 -0.00074 -0.00404 -0.04166 -0.04530 2.00878 A9 2.10087 0.00113 0.00715 -0.00372 0.00385 2.10472 A10 2.15877 0.00005 -0.00426 0.00431 -0.00005 2.15872 A11 2.05185 -0.00129 0.00287 -0.00720 -0.00443 2.04742 A12 2.07252 0.00124 0.00139 0.00311 0.00442 2.07694 A13 2.09972 -0.00047 -0.00072 -0.00125 -0.00198 2.09774 A14 2.09575 -0.00024 -0.00093 -0.00585 -0.00683 2.08892 A15 2.08740 0.00071 0.00164 0.00749 0.00908 2.09648 A16 2.10010 -0.00005 -0.00003 0.00070 0.00067 2.10077 A17 2.08860 -0.00012 -0.00013 -0.00207 -0.00221 2.08640 A18 2.09447 0.00017 0.00016 0.00139 0.00154 2.09601 A19 2.09220 -0.00011 0.00024 -0.00076 -0.00053 2.09167 A20 2.09535 0.00010 -0.00005 0.00014 0.00009 2.09544 A21 2.09563 0.00000 -0.00019 0.00063 0.00043 2.09607 A22 2.09338 -0.00006 0.00016 0.00094 0.00109 2.09447 A23 2.09622 0.00016 -0.00004 0.00193 0.00190 2.09812 A24 2.09359 -0.00010 -0.00013 -0.00287 -0.00299 2.09060 A25 2.10835 -0.00056 -0.00107 -0.00259 -0.00366 2.10469 A26 2.07335 0.00033 0.00082 0.00377 0.00459 2.07794 A27 2.10144 0.00023 0.00024 -0.00113 -0.00089 2.10055 A28 2.07340 0.00036 0.00287 -0.00828 -0.00543 2.06797 A29 2.13413 -0.00128 -0.00429 0.00892 0.00462 2.13876 A30 2.07553 0.00093 0.00144 -0.00052 0.00092 2.07645 A31 2.10618 -0.00046 -0.00079 0.00039 -0.00039 2.10579 A32 2.09111 0.00020 0.00031 0.00173 0.00204 2.09315 A33 2.08588 0.00027 0.00047 -0.00211 -0.00164 2.08423 A34 2.09678 -0.00032 -0.00039 -0.00057 -0.00095 2.09583 A35 2.08991 0.00003 0.00001 -0.00113 -0.00112 2.08879 A36 2.09648 0.00029 0.00037 0.00170 0.00207 2.09856 A37 2.08620 0.00009 0.00043 -0.00089 -0.00046 2.08575 A38 2.09755 0.00005 -0.00004 0.00120 0.00116 2.09871 A39 2.09943 -0.00014 -0.00039 -0.00032 -0.00071 2.09872 A40 2.10101 -0.00001 -0.00008 0.00209 0.00201 2.10302 A41 2.09385 0.00025 0.00050 0.00189 0.00238 2.09623 A42 2.08832 -0.00024 -0.00041 -0.00397 -0.00439 2.08393 A43 2.10065 -0.00023 -0.00063 -0.00051 -0.00114 2.09952 A44 2.08840 0.00032 0.00053 0.00364 0.00416 2.09256 A45 2.09413 -0.00009 0.00007 -0.00312 -0.00304 2.09108 A46 1.89646 -0.00057 -0.00100 -0.00814 -0.00914 1.88731 D1 -1.19454 0.00028 0.02267 0.00874 0.03161 -1.16293 D2 1.90670 -0.00009 -0.00360 0.03345 0.02976 1.93646 D3 0.95844 -0.00007 0.02834 0.01960 0.04837 1.00681 D4 -2.22350 -0.00043 0.00207 0.04430 0.04652 -2.17698 D5 3.04273 0.00032 0.02215 0.02041 0.04236 3.08509 D6 -0.13922 -0.00005 -0.00412 0.04512 0.04052 -0.09870 D7 -1.20325 0.00118 -0.00129 0.13381 0.13253 -1.07072 D8 1.92184 0.00148 0.00234 0.14269 0.14504 2.06688 D9 2.90258 -0.00015 -0.00541 0.10110 0.09578 2.99836 D10 -0.25551 0.00015 -0.00178 0.10998 0.10829 -0.14722 D11 0.81895 -0.00114 -0.00947 0.08465 0.07507 0.89402 D12 -2.33914 -0.00084 -0.00585 0.09353 0.08758 -2.25156 D13 1.16561 -0.00094 -0.01089 0.02320 0.01234 1.17795 D14 -2.96214 0.00030 -0.00272 0.03714 0.03450 -2.92764 D15 -0.88759 0.00104 0.00277 0.05513 0.05779 -0.82980 D16 -0.38400 0.00043 -0.01638 0.17024 0.15402 -0.22998 D17 2.76800 0.00027 -0.01725 0.14522 0.12820 2.89620 D18 2.79901 0.00084 0.01152 0.14570 0.15700 2.95601 D19 -0.33218 0.00069 0.01066 0.12068 0.13118 -0.20100 D20 -3.13436 0.00007 0.00065 -0.00975 -0.00912 3.13970 D21 -0.01999 0.00018 0.00069 0.00686 0.00746 -0.01252 D22 -0.00329 0.00021 0.00153 0.01549 0.01706 0.01376 D23 3.11108 0.00033 0.00158 0.03210 0.03364 -3.13846 D24 -3.13788 -0.00003 0.00021 0.00647 0.00664 -3.13124 D25 -0.00595 0.00002 -0.00022 0.01278 0.01254 0.00659 D26 0.01359 -0.00018 -0.00059 -0.01729 -0.01791 -0.00431 D27 -3.13767 -0.00012 -0.00102 -0.01097 -0.01200 3.13352 D28 -0.00663 -0.00013 -0.00142 -0.00478 -0.00618 -0.01281 D29 3.13046 -0.00003 -0.00073 0.00148 0.00076 3.13122 D30 -3.12113 -0.00023 -0.00142 -0.02111 -0.02259 3.13946 D31 0.01595 -0.00012 -0.00074 -0.01484 -0.01564 0.00031 D32 0.00643 0.00001 0.00032 -0.00453 -0.00422 0.00221 D33 -3.13673 0.00007 0.00062 0.00192 0.00254 -3.13419 D34 -3.13064 -0.00010 -0.00036 -0.01081 -0.01119 3.14135 D35 0.00938 -0.00004 -0.00006 -0.00436 -0.00444 0.00495 D36 0.00380 0.00003 0.00064 0.00283 0.00347 0.00727 D37 -3.13760 0.00003 0.00058 0.00460 0.00517 -3.13243 D38 -3.13622 -0.00003 0.00034 -0.00362 -0.00329 -3.13951 D39 0.00556 -0.00003 0.00028 -0.00185 -0.00158 0.00398 D40 -0.01392 0.00006 -0.00049 0.00826 0.00775 -0.00617 D41 3.13749 0.00001 -0.00006 0.00181 0.00174 3.13923 D42 3.12748 0.00006 -0.00043 0.00650 0.00605 3.13353 D43 -0.00429 0.00001 0.00000 0.00005 0.00004 -0.00425 D44 3.12723 0.00009 0.00153 0.00742 0.00890 3.13613 D45 -0.02082 0.00014 0.00084 0.00928 0.01007 -0.01075 D46 0.00158 -0.00018 -0.00196 -0.00125 -0.00319 -0.00162 D47 3.13671 -0.00013 -0.00265 0.00061 -0.00203 3.13468 D48 -3.12881 -0.00022 -0.00263 -0.00851 -0.01119 -3.14000 D49 0.01034 0.00017 0.00221 -0.00429 -0.00212 0.00822 D50 -0.00373 0.00008 0.00101 0.00031 0.00132 -0.00241 D51 3.13541 0.00047 0.00584 0.00453 0.01039 -3.13738 D52 0.00086 0.00012 0.00117 0.00050 0.00166 0.00251 D53 3.13748 0.00006 0.00015 0.00182 0.00196 3.13944 D54 -3.13430 0.00007 0.00186 -0.00136 0.00048 -3.13381 D55 0.00232 0.00001 0.00084 -0.00004 0.00079 0.00311 D56 -0.00114 0.00004 0.00059 0.00119 0.00178 0.00064 D57 3.14021 -0.00010 -0.00047 -0.00158 -0.00204 3.13816 D58 -3.13775 0.00011 0.00161 -0.00012 0.00148 -3.13627 D59 0.00360 -0.00004 0.00056 -0.00289 -0.00234 0.00126 D60 -0.00101 -0.00014 -0.00154 -0.00213 -0.00366 -0.00467 D61 -3.14100 -0.00020 -0.00206 -0.00366 -0.00572 3.13646 D62 3.14082 0.00000 -0.00049 0.00065 0.00016 3.14098 D63 0.00084 -0.00005 -0.00101 -0.00088 -0.00190 -0.00106 D64 0.00349 0.00008 0.00073 0.00139 0.00211 0.00559 D65 -3.13565 -0.00031 -0.00411 -0.00285 -0.00697 3.14056 D66 -3.13971 0.00014 0.00126 0.00291 0.00416 -3.13555 D67 0.00434 -0.00025 -0.00359 -0.00133 -0.00492 -0.00058 Item Value Threshold Converged? Maximum Force 0.004083 0.000450 NO RMS Force 0.000732 0.000300 NO Maximum Displacement 0.635676 0.001800 NO RMS Displacement 0.181888 0.001200 NO Predicted change in Energy=-5.827770D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.211438 -0.077911 -0.082651 2 6 0 0.196250 0.116829 1.462191 3 6 0 1.404151 0.001242 2.337994 4 6 0 2.620484 -0.549469 1.915070 5 6 0 3.698104 -0.618900 2.790056 6 6 0 3.583528 -0.128932 4.087330 7 6 0 2.380357 0.432555 4.513261 8 6 0 1.299220 0.493846 3.647810 9 1 0 0.362616 0.926210 3.972991 10 1 0 2.287177 0.823511 5.519147 11 1 0 4.428934 -0.179350 4.763181 12 1 0 4.631042 -1.055743 2.454840 13 1 0 2.714479 -0.929435 0.907784 14 8 0 -0.888601 0.425041 1.935530 15 6 0 1.009311 1.030421 -0.752996 16 6 0 0.572245 2.352168 -0.603379 17 6 0 1.270524 3.400036 -1.190898 18 6 0 2.416245 3.142287 -1.940494 19 6 0 2.852796 1.830753 -2.095472 20 6 0 2.156909 0.779616 -1.503346 21 1 0 2.506076 -0.237285 -1.632005 22 1 0 3.740002 1.618736 -2.680428 23 1 0 2.960914 3.956925 -2.402367 24 1 0 0.917065 4.416656 -1.066592 25 1 0 -0.322096 2.564365 -0.028357 26 8 0 0.700169 -1.344419 -0.506285 27 1 0 0.067693 -2.018501 -0.229025 28 1 0 -0.841272 0.022749 -0.351151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557142 0.000000 3 C 2.699695 1.496468 0.000000 4 C 3.164926 2.554597 1.400576 0.000000 5 C 4.549940 3.816740 2.418916 1.389851 0.000000 6 C 5.363053 4.292483 2.797643 2.413094 1.391445 7 C 5.107563 3.765506 2.422973 2.787944 2.410696 8 C 3.927660 2.477017 1.403313 2.415913 2.780034 9 H 4.180830 2.643272 2.147923 3.392733 3.861629 10 H 6.041639 4.618470 3.402293 3.871117 3.393996 11 H 6.424924 5.375860 3.881167 3.393997 2.149544 12 H 5.189211 4.693363 3.397601 2.142430 1.083316 13 H 2.823344 2.782717 2.151423 1.080663 2.146368 14 O 2.352892 1.223089 2.366072 3.641946 4.780993 15 C 1.521303 2.530370 3.281665 3.494353 4.743741 16 C 2.511299 3.066707 3.856241 4.354006 5.487590 17 C 3.800788 4.355731 4.901299 5.202693 6.155728 18 C 4.322318 5.065575 5.403328 5.341924 6.178009 19 C 3.830303 4.759385 5.010120 4.669462 5.530256 20 C 2.557065 3.616335 3.991040 3.696881 4.771208 21 H 2.773312 3.877466 4.126987 3.562624 4.595779 22 H 4.698704 5.654661 5.766892 5.203175 5.910580 23 H 5.405608 6.109380 6.367257 6.250100 6.960092 24 H 4.654801 5.040122 5.596815 6.037743 6.925658 25 H 2.696151 2.912190 3.892190 4.704428 5.851379 26 O 1.422100 2.502815 3.224333 3.191006 4.514406 27 H 1.951404 2.726972 3.529174 3.643068 4.924796 28 H 1.091065 2.091294 3.503411 4.176954 5.557412 6 7 8 9 10 6 C 0.000000 7 C 1.394383 0.000000 8 C 2.408131 1.386225 0.000000 9 H 3.391264 2.146361 1.081622 0.000000 10 H 2.153549 1.083206 2.141644 2.470846 0.000000 11 H 1.083525 2.152569 3.390037 4.287377 2.482809 12 H 2.149718 3.393776 3.863346 4.944934 4.291303 13 H 3.391985 3.868607 3.396532 4.286043 4.951775 14 O 4.993703 4.163033 2.779065 2.442941 4.804858 15 C 5.603521 5.474548 4.442866 4.771166 6.404337 16 C 6.101347 5.756231 4.696218 4.797964 6.539351 17 C 6.757462 6.524960 5.644454 5.797401 7.259254 18 C 6.956874 6.999635 6.284197 6.640609 7.812786 19 C 6.526974 6.771523 6.098050 6.621589 7.701746 20 C 5.840921 6.030750 5.229886 5.764654 7.023838 21 H 5.820949 6.182944 5.465117 6.112620 7.232716 22 H 6.991522 7.416524 6.875274 7.493617 8.365173 23 H 7.694027 7.783582 7.166505 7.522073 8.545326 24 H 7.371249 7.010638 6.144922 6.155325 7.626261 25 H 6.280655 5.698610 4.519947 4.377575 6.372886 26 O 5.558100 5.583594 4.581986 5.033251 6.597299 27 H 5.878988 5.817678 4.781046 5.139576 6.785620 28 H 6.269129 5.848875 4.560189 4.578623 6.699911 11 12 13 14 15 11 H 0.000000 12 H 2.477368 0.000000 13 H 4.285565 2.466282 0.000000 14 O 6.052857 5.738367 3.984100 0.000000 15 C 6.601937 5.268703 3.083314 3.346151 0.000000 16 C 7.076906 6.118856 4.200203 3.506273 1.400152 17 C 7.631423 6.666217 5.023325 4.825657 2.423853 18 C 7.747480 6.468983 4.978007 5.773128 2.801713 19 C 7.318870 5.674448 4.081339 5.676536 2.416860 20 C 6.734320 5.015686 3.007539 4.607247 1.393883 21 H 6.678259 4.678425 2.640651 4.968885 2.149428 22 H 7.688631 5.858137 4.518865 6.644994 3.393786 23 H 8.402913 7.176952 5.907144 6.790459 3.885049 24 H 8.212353 7.492747 5.975747 5.310947 3.401975 25 H 7.284167 6.618536 4.722689 2.958799 2.156555 26 O 6.559600 4.929844 2.495847 3.408466 2.407551 27 H 6.879319 5.380910 3.079591 3.401572 3.233746 28 H 7.346584 6.243632 3.890365 2.322280 2.145120 16 17 18 19 20 16 C 0.000000 17 C 1.389532 0.000000 18 C 2.410913 1.393200 0.000000 19 C 2.774731 2.405096 1.390941 0.000000 20 C 2.407077 2.783865 2.416727 1.392754 0.000000 21 H 3.391613 3.866686 3.394811 2.147510 1.082847 22 H 3.858334 3.389697 2.149661 1.083632 2.143788 23 H 3.393722 2.152952 1.083340 2.150926 3.398523 24 H 2.143730 1.083467 2.152966 3.390065 3.867302 25 H 1.084215 2.141561 3.389509 3.858898 3.392107 26 O 3.700074 4.827407 5.013223 4.152234 2.761838 27 H 4.415593 5.633165 5.922715 5.104624 3.717281 28 H 2.736392 4.070740 4.782149 4.467402 3.299923 21 22 23 24 25 21 H 0.000000 22 H 2.463042 0.000000 23 H 4.288558 2.480207 0.000000 24 H 4.950132 4.289731 2.484545 0.000000 25 H 4.291792 4.942502 4.284075 2.458542 0.000000 26 O 2.398811 4.769462 6.067154 5.792320 4.068419 27 H 3.329684 5.720552 6.985690 6.544784 4.603788 28 H 3.593458 5.381522 5.843103 4.786441 2.614106 26 27 28 26 O 0.000000 27 H 0.965031 0.000000 28 H 2.066218 2.237819 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739216 1.532493 0.639797 2 6 0 0.596327 1.478923 -0.159045 3 6 0 1.592059 0.366018 -0.062230 4 6 0 1.569073 -0.611880 0.940168 5 6 0 2.530047 -1.615794 0.959414 6 6 0 3.513085 -1.667453 -0.023992 7 6 0 3.536307 -0.705463 -1.033120 8 6 0 2.586749 0.304323 -1.050194 9 1 0 2.600810 1.054702 -1.829066 10 1 0 4.293743 -0.744895 -1.806471 11 1 0 4.255740 -2.456274 -0.008117 12 1 0 2.508081 -2.361236 1.745167 13 1 0 0.806224 -0.576692 1.704796 14 8 0 0.775234 2.408598 -0.933411 15 6 0 -1.679881 0.427754 0.182562 16 6 0 -2.106873 0.423627 -1.150888 17 6 0 -2.960910 -0.567849 -1.618217 18 6 0 -3.404272 -1.570092 -0.758016 19 6 0 -2.986182 -1.568684 0.568602 20 6 0 -2.126374 -0.578463 1.037596 21 1 0 -1.808645 -0.587473 2.072740 22 1 0 -3.328826 -2.340835 1.247303 23 1 0 -4.072678 -2.342584 -1.118728 24 1 0 -3.283046 -0.554660 -2.652604 25 1 0 -1.774268 1.202530 -1.827797 26 8 0 -0.577617 1.471266 2.051358 27 1 0 -0.143107 2.283353 2.339456 28 1 0 -1.154600 2.500396 0.355115 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8272350 0.3682385 0.3368483 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1012.4265967820 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.51D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632218/Gau-10699.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999638 0.014985 0.021052 0.007545 Ang= 3.09 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Inv3: Mode=1 IEnd= 14152752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 891. Iteration 1 A*A^-1 deviation from orthogonality is 4.12D-15 for 1776 478. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 1257. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 485 464. Error on total polarization charges = 0.01750 SCF Done: E(RB3LYP) = -691.367389526 A.U. after 14 cycles NFock= 14 Conv=0.66D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007147970 0.001122147 0.000451552 2 6 -0.005704223 -0.000463891 -0.000158404 3 6 -0.001587569 0.001347530 -0.001749420 4 6 -0.002900503 0.000526527 -0.001608997 5 6 0.001063367 -0.000548839 -0.000802810 6 6 -0.000431520 0.000207913 -0.000282952 7 6 0.000131212 -0.000020156 0.000083709 8 6 0.000278368 -0.001259494 -0.000212526 9 1 -0.000284515 -0.000017193 -0.000380046 10 1 0.000237134 -0.000082513 0.000081341 11 1 -0.000073591 -0.000086096 -0.000051699 12 1 0.000022132 0.000090722 0.000171612 13 1 0.000393188 -0.000680869 0.000197322 14 8 0.003216604 0.000199003 0.002566272 15 6 -0.002508148 0.002088704 0.001373225 16 6 0.000603015 -0.001014170 -0.000712335 17 6 0.000200608 -0.000122848 -0.000121847 18 6 -0.000058440 -0.000232121 -0.000036757 19 6 0.000354413 0.000338102 -0.000196664 20 6 -0.000547926 -0.001650703 0.000421646 21 1 -0.000682630 0.000650853 0.000036750 22 1 0.000073741 0.000188969 -0.000025254 23 1 0.000009797 0.000027496 0.000011101 24 1 0.000092907 0.000048008 -0.000085956 25 1 -0.000086769 -0.000288422 0.000060875 26 8 0.001114862 -0.000413939 0.003007641 27 1 0.000573238 -0.000504519 -0.000225081 28 1 -0.000646723 0.000549797 -0.001812300 ------------------------------------------------------------------- Cartesian Forces: Max 0.007147970 RMS 0.001381436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012547788 RMS 0.001752702 Search for a local minimum. Step number 9 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 9 8 DE= 3.07D-04 DEPred=-5.83D-04 R=-5.26D-01 Trust test=-5.26D-01 RLast= 4.27D-01 DXMaxT set to 3.38D-01 ITU= -1 1 0 1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00270 0.00467 0.01121 0.01261 0.01613 Eigenvalues --- 0.01809 0.02095 0.02159 0.02165 0.02170 Eigenvalues --- 0.02178 0.02183 0.02190 0.02191 0.02194 Eigenvalues --- 0.02196 0.02198 0.02202 0.02203 0.02210 Eigenvalues --- 0.02226 0.02364 0.03409 0.06510 0.06938 Eigenvalues --- 0.07810 0.15990 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16032 Eigenvalues --- 0.16041 0.16174 0.18283 0.19955 0.21989 Eigenvalues --- 0.21999 0.22004 0.22017 0.23456 0.23702 Eigenvalues --- 0.24060 0.25525 0.26840 0.31204 0.31328 Eigenvalues --- 0.33602 0.34555 0.35424 0.35540 0.35566 Eigenvalues --- 0.35573 0.35578 0.35613 0.35623 0.35654 Eigenvalues --- 0.35739 0.37980 0.39661 0.40607 0.42312 Eigenvalues --- 0.42497 0.42573 0.43086 0.46020 0.46263 Eigenvalues --- 0.46669 0.46947 0.47000 0.47039 0.47650 Eigenvalues --- 0.47814 0.54274 0.95654 RFO step: Lambda=-6.29039975D-04 EMin= 2.69857561D-03 Quartic linear search produced a step of -0.61739. Iteration 1 RMS(Cart)= 0.10574536 RMS(Int)= 0.00241092 Iteration 2 RMS(Cart)= 0.00472726 RMS(Int)= 0.00004487 Iteration 3 RMS(Cart)= 0.00000689 RMS(Int)= 0.00004478 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94257 -0.00216 0.00220 -0.01303 -0.01083 2.93174 R2 2.87485 -0.00164 -0.00318 -0.00306 -0.00624 2.86860 R3 2.68738 0.00057 0.00591 -0.00426 0.00165 2.68903 R4 2.06181 0.00112 0.00399 -0.00169 0.00229 2.06411 R5 2.82791 -0.00517 0.00386 -0.01341 -0.00955 2.81836 R6 2.31130 -0.00181 -0.00528 0.00193 -0.00335 2.30795 R7 2.64671 -0.00105 0.00201 -0.00305 -0.00104 2.64567 R8 2.65188 -0.00125 -0.00115 -0.00151 -0.00266 2.64921 R9 2.62644 -0.00007 0.00063 -0.00019 0.00044 2.62688 R10 2.04216 0.00009 -0.00101 -0.00022 -0.00124 2.04092 R11 2.62945 0.00012 -0.00056 0.00109 0.00054 2.62999 R12 2.04717 -0.00007 -0.00012 0.00002 -0.00011 2.04706 R13 2.63500 0.00028 -0.00105 0.00112 0.00007 2.63507 R14 2.04757 -0.00009 -0.00006 -0.00000 -0.00006 2.04751 R15 2.61959 0.00033 0.00063 0.00001 0.00064 2.62023 R16 2.04696 0.00003 -0.00005 0.00012 0.00007 2.04704 R17 2.04397 0.00013 0.00052 0.00029 0.00081 2.04478 R18 2.64590 -0.00151 -0.00400 0.00054 -0.00346 2.64245 R19 2.63406 -0.00064 0.00271 -0.00363 -0.00092 2.63313 R20 2.62584 0.00027 0.00119 -0.00061 0.00057 2.62641 R21 2.04887 0.00005 0.00031 -0.00010 0.00021 2.04908 R22 2.63277 -0.00005 -0.00154 0.00162 0.00008 2.63285 R23 2.04746 0.00000 0.00002 -0.00004 -0.00002 2.04744 R24 2.62850 -0.00032 0.00009 0.00014 0.00024 2.62874 R25 2.04722 0.00002 0.00016 -0.00014 0.00002 2.04724 R26 2.63192 0.00044 0.00006 -0.00007 -0.00000 2.63192 R27 2.04777 0.00004 0.00006 -0.00003 0.00003 2.04780 R28 2.04628 -0.00083 -0.00380 0.00276 -0.00104 2.04525 R29 1.82364 -0.00009 0.00003 -0.00022 -0.00019 1.82346 A1 1.92961 0.00242 -0.00243 0.00258 0.00024 1.92985 A2 1.99355 -0.00451 -0.01852 0.00659 -0.01197 1.98158 A3 1.79589 0.00171 0.03542 -0.02427 0.01109 1.80698 A4 1.91487 0.00093 0.00395 -0.00197 0.00212 1.91699 A5 1.90750 -0.00186 -0.00997 0.00262 -0.00723 1.90027 A6 1.91818 0.00134 -0.00739 0.01367 0.00614 1.92433 A7 2.16892 -0.01255 -0.02555 -0.01157 -0.03721 2.13171 A8 2.00878 0.01049 0.02796 0.00386 0.03173 2.04051 A9 2.10472 0.00207 -0.00238 0.00679 0.00434 2.10905 A10 2.15872 -0.00539 0.00003 -0.00765 -0.00759 2.15113 A11 2.04742 0.00409 0.00274 0.00194 0.00470 2.05213 A12 2.07694 0.00130 -0.00273 0.00569 0.00298 2.07993 A13 2.09774 0.00002 0.00122 -0.00222 -0.00098 2.09676 A14 2.08892 0.00059 0.00422 -0.00162 0.00262 2.09154 A15 2.09648 -0.00061 -0.00561 0.00387 -0.00172 2.09476 A16 2.10077 -0.00083 -0.00041 -0.00094 -0.00135 2.09942 A17 2.08640 0.00060 0.00136 0.00009 0.00145 2.08785 A18 2.09601 0.00023 -0.00095 0.00085 -0.00010 2.09591 A19 2.09167 0.00049 0.00033 0.00101 0.00134 2.09301 A20 2.09544 -0.00028 -0.00005 -0.00039 -0.00044 2.09500 A21 2.09607 -0.00021 -0.00027 -0.00063 -0.00089 2.09517 A22 2.09447 -0.00013 -0.00067 0.00011 -0.00056 2.09391 A23 2.09812 -0.00020 -0.00117 0.00026 -0.00092 2.09720 A24 2.09060 0.00033 0.00185 -0.00037 0.00147 2.09207 A25 2.10469 -0.00085 0.00226 -0.00368 -0.00141 2.10328 A26 2.07794 -0.00005 -0.00283 0.00144 -0.00139 2.07655 A27 2.10055 0.00089 0.00055 0.00224 0.00279 2.10334 A28 2.06797 0.00216 0.00335 0.00455 0.00791 2.07588 A29 2.13876 -0.00256 -0.00285 -0.00786 -0.01070 2.12805 A30 2.07645 0.00040 -0.00057 0.00336 0.00279 2.07925 A31 2.10579 -0.00016 0.00024 -0.00210 -0.00187 2.10392 A32 2.09315 -0.00023 -0.00126 0.00049 -0.00076 2.09238 A33 2.08423 0.00039 0.00101 0.00162 0.00264 2.08687 A34 2.09583 0.00010 0.00059 -0.00036 0.00023 2.09605 A35 2.08879 0.00009 0.00069 -0.00026 0.00043 2.08923 A36 2.09856 -0.00019 -0.00128 0.00061 -0.00067 2.09789 A37 2.08575 -0.00006 0.00028 0.00053 0.00082 2.08656 A38 2.09871 0.00001 -0.00072 0.00021 -0.00051 2.09820 A39 2.09872 0.00004 0.00044 -0.00076 -0.00032 2.09840 A40 2.10302 -0.00040 -0.00124 -0.00034 -0.00158 2.10144 A41 2.09623 -0.00000 -0.00147 0.00123 -0.00024 2.09600 A42 2.08393 0.00040 0.00271 -0.00090 0.00181 2.08575 A43 2.09952 0.00012 0.00070 -0.00111 -0.00041 2.09910 A44 2.09256 -0.00039 -0.00257 0.00079 -0.00178 2.09078 A45 2.09108 0.00027 0.00188 0.00026 0.00214 2.09322 A46 1.88731 0.00142 0.00565 -0.00111 0.00453 1.89185 D1 -1.16293 -0.00095 -0.01951 -0.06654 -0.08600 -1.24893 D2 1.93646 -0.00053 -0.01837 -0.09130 -0.10976 1.82670 D3 1.00681 -0.00120 -0.02986 -0.06208 -0.09201 0.91480 D4 -2.17698 -0.00078 -0.02872 -0.08685 -0.11577 -2.29275 D5 3.08509 -0.00080 -0.02615 -0.05775 -0.08368 3.00141 D6 -0.09870 -0.00037 -0.02501 -0.08251 -0.10744 -0.20615 D7 -1.07072 -0.00198 -0.08182 0.03477 -0.04706 -1.11778 D8 2.06688 -0.00177 -0.08954 0.05121 -0.03836 2.02853 D9 2.99836 0.00140 -0.05913 0.02582 -0.03335 2.96501 D10 -0.14722 0.00162 -0.06686 0.04226 -0.02464 -0.17187 D11 0.89402 0.00034 -0.04635 0.00860 -0.03769 0.85633 D12 -2.25156 0.00055 -0.05407 0.02504 -0.02898 -2.28054 D13 1.17795 -0.00018 -0.00762 0.00685 -0.00080 1.17715 D14 -2.92764 0.00041 -0.02130 0.01364 -0.00769 -2.93533 D15 -0.82980 -0.00047 -0.03568 0.02418 -0.01144 -0.84123 D16 -0.22998 0.00024 -0.09509 0.06786 -0.02710 -0.25708 D17 2.89620 0.00064 -0.07915 0.06574 -0.01334 2.88286 D18 2.95601 -0.00037 -0.09693 0.09401 -0.00299 2.95302 D19 -0.20100 0.00003 -0.08099 0.09189 0.01077 -0.19023 D20 3.13970 0.00014 0.00563 0.00118 0.00679 -3.13669 D21 -0.01252 -0.00002 -0.00461 0.00535 0.00076 -0.01176 D22 0.01376 -0.00029 -0.01053 0.00338 -0.00718 0.00658 D23 -3.13846 -0.00046 -0.02077 0.00754 -0.01321 3.13151 D24 -3.13124 -0.00006 -0.00410 -0.00101 -0.00514 -3.13638 D25 0.00659 -0.00015 -0.00774 0.00002 -0.00776 -0.00117 D26 -0.00431 0.00026 0.01105 -0.00315 0.00794 0.00362 D27 3.13352 0.00017 0.00741 -0.00212 0.00532 3.13883 D28 -0.01281 0.00014 0.00382 -0.00201 0.00178 -0.01103 D29 3.13122 0.00004 -0.00047 0.00057 0.00009 3.13131 D30 3.13946 0.00030 0.01395 -0.00616 0.00780 -3.13593 D31 0.00031 0.00020 0.00966 -0.00358 0.00610 0.00641 D32 0.00221 0.00007 0.00260 0.00042 0.00303 0.00524 D33 -3.13419 -0.00008 -0.00157 0.00066 -0.00090 -3.13509 D34 3.14135 0.00016 0.00691 -0.00218 0.00473 -3.13710 D35 0.00495 0.00002 0.00274 -0.00194 0.00081 0.00575 D36 0.00727 -0.00010 -0.00214 -0.00017 -0.00230 0.00497 D37 -3.13243 -0.00011 -0.00319 -0.00013 -0.00331 -3.13574 D38 -3.13951 0.00005 0.00203 -0.00041 0.00163 -3.13788 D39 0.00398 0.00004 0.00098 -0.00037 0.00061 0.00459 D40 -0.00617 -0.00007 -0.00479 0.00155 -0.00323 -0.00940 D41 3.13923 0.00002 -0.00107 0.00052 -0.00056 3.13867 D42 3.13353 -0.00006 -0.00374 0.00151 -0.00222 3.13132 D43 -0.00425 0.00003 -0.00002 0.00048 0.00045 -0.00380 D44 3.13613 0.00009 -0.00550 0.00755 0.00212 3.13825 D45 -0.01075 0.00009 -0.00621 0.00931 0.00315 -0.00760 D46 -0.00162 -0.00011 0.00197 -0.00827 -0.00631 -0.00793 D47 3.13468 -0.00011 0.00125 -0.00650 -0.00528 3.12941 D48 -3.14000 -0.00008 0.00691 -0.01058 -0.00361 3.13958 D49 0.00822 0.00001 0.00131 0.00159 0.00293 0.01115 D50 -0.00241 0.00014 -0.00081 0.00594 0.00513 0.00271 D51 -3.13738 0.00023 -0.00642 0.01811 0.01167 -3.12571 D52 0.00251 0.00003 -0.00102 0.00421 0.00320 0.00571 D53 3.13944 0.00002 -0.00121 0.00250 0.00129 3.14073 D54 -3.13381 0.00002 -0.00030 0.00245 0.00218 -3.13164 D55 0.00311 0.00001 -0.00049 0.00074 0.00027 0.00338 D56 0.00064 0.00004 -0.00110 0.00225 0.00115 0.00178 D57 3.13816 0.00001 0.00126 -0.00291 -0.00165 3.13651 D58 -3.13627 0.00004 -0.00091 0.00397 0.00306 -3.13320 D59 0.00126 0.00001 0.00145 -0.00119 0.00027 0.00153 D60 -0.00467 -0.00001 0.00226 -0.00457 -0.00231 -0.00699 D61 3.13646 -0.00006 0.00353 -0.00741 -0.00387 3.13260 D62 3.14098 0.00002 -0.00010 0.00059 0.00048 3.14147 D63 -0.00106 -0.00003 0.00117 -0.00225 -0.00107 -0.00213 D64 0.00559 -0.00008 -0.00130 0.00043 -0.00086 0.00473 D65 3.14056 -0.00017 0.00430 -0.01173 -0.00742 3.13314 D66 -3.13555 -0.00003 -0.00257 0.00324 0.00069 -3.13486 D67 -0.00058 -0.00012 0.00304 -0.00891 -0.00588 -0.00646 Item Value Threshold Converged? Maximum Force 0.012548 0.000450 NO RMS Force 0.001753 0.000300 NO Maximum Displacement 0.390247 0.001800 NO RMS Displacement 0.106652 0.001200 NO Predicted change in Energy=-5.295805D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251564 -0.059163 -0.058501 2 6 0 0.198173 0.169456 1.475041 3 6 0 1.399914 0.008451 2.343492 4 6 0 2.569986 -0.635326 1.923307 5 6 0 3.650721 -0.754115 2.789467 6 6 0 3.582292 -0.223222 4.074139 7 6 0 2.422939 0.425481 4.497806 8 6 0 1.338270 0.535486 3.641093 9 1 0 0.433369 1.034681 3.961703 10 1 0 2.367427 0.844893 5.495018 11 1 0 4.429321 -0.312874 4.743815 12 1 0 4.548504 -1.262253 2.458968 13 1 0 2.625810 -1.053507 0.929110 14 8 0 -0.862088 0.559274 1.939262 15 6 0 1.013975 1.063366 -0.738927 16 6 0 0.498398 2.361997 -0.683723 17 6 0 1.170950 3.415435 -1.291655 18 6 0 2.365824 3.183134 -1.969473 19 6 0 2.877779 1.891336 -2.034486 20 6 0 2.207889 0.835925 -1.420389 21 1 0 2.608960 -0.167401 -1.482417 22 1 0 3.802116 1.699355 -2.566497 23 1 0 2.889288 4.002020 -2.448076 24 1 0 0.758685 4.416117 -1.241117 25 1 0 -0.435645 2.550923 -0.166384 26 8 0 0.810484 -1.314907 -0.426694 27 1 0 0.207594 -2.012055 -0.141031 28 1 0 -0.796737 -0.008507 -0.361113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551409 0.000000 3 C 2.663241 1.491413 0.000000 4 C 3.103967 2.544428 1.400026 0.000000 5 C 4.488669 3.807990 2.417960 1.390083 0.000000 6 C 5.310309 4.285064 2.794921 2.412607 1.391730 7 C 5.070472 3.761946 2.421066 2.788365 2.411911 8 C 3.901479 2.474991 1.401904 2.416343 2.781325 9 H 4.170323 2.643373 2.146152 3.392509 3.863325 10 H 6.011304 4.617586 3.401152 3.871589 3.394654 11 H 6.370265 5.368440 3.878415 3.393578 2.149509 12 H 5.123356 4.684366 3.397299 2.143480 1.083259 13 H 2.757017 2.772562 2.151987 1.080009 2.144995 14 O 2.369334 1.221316 2.362936 3.634069 4.776325 15 C 1.518000 2.523146 3.280717 3.520542 4.765001 16 C 2.512737 3.091542 3.939028 4.480182 5.631194 17 C 3.799839 4.374618 4.987410 5.357420 6.339556 18 C 4.316758 5.064153 5.441807 5.456744 6.308756 19 C 3.821775 4.739402 4.989592 4.705622 5.555751 20 C 2.546199 3.587012 3.937554 3.670967 4.725767 21 H 2.756187 3.830395 4.016254 3.437939 4.436044 22 H 4.689227 5.626991 5.721689 5.208380 5.893113 23 H 5.400080 6.109132 6.412951 6.380902 7.115648 24 H 4.656596 5.072063 5.717353 6.229885 7.165248 25 H 2.701193 2.960977 4.016580 4.853123 6.029819 26 O 1.422972 2.488946 3.126121 3.013334 4.327253 27 H 1.955130 2.714916 3.417152 3.426043 4.693118 28 H 1.092279 2.095943 3.484315 4.116589 5.501087 6 7 8 9 10 6 C 0.000000 7 C 1.394421 0.000000 8 C 2.408071 1.386566 0.000000 9 H 3.392739 2.148701 1.082050 0.000000 10 H 2.153060 1.083246 2.142880 2.475409 0.000000 11 H 1.083495 2.152036 3.389736 4.288966 2.481157 12 H 2.149867 3.394604 3.864569 4.946560 4.291243 13 H 3.390492 3.868352 3.396691 4.285318 4.951586 14 O 4.992246 4.165987 2.781793 2.448365 4.811938 15 C 5.605102 5.460352 4.423619 4.736439 6.382918 16 C 6.231453 5.856807 4.769231 4.831768 6.631117 17 C 6.917091 6.635146 5.714378 5.814619 7.355147 18 C 7.043316 7.030903 6.288431 6.597657 7.822148 19 C 6.502537 6.710174 6.034949 6.531713 7.618985 20 C 5.761997 5.936307 5.144424 5.670568 6.917253 21 H 5.641436 6.012418 5.325322 5.984701 7.054621 22 H 6.916839 7.309532 6.779329 7.376154 8.232646 23 H 7.802064 7.826517 7.176384 7.478095 8.563441 24 H 7.599222 7.185413 6.263481 6.213637 7.792125 25 H 6.466972 5.868873 4.658931 4.482776 6.543640 26 O 5.397424 5.466229 4.499934 4.992075 6.492725 27 H 5.688249 5.689301 4.698176 5.115272 6.677731 28 H 6.236462 5.844976 4.568570 4.613908 6.710774 11 12 13 14 15 11 H 0.000000 12 H 2.477106 0.000000 13 H 4.284059 2.465926 0.000000 14 O 6.051874 5.732588 3.973274 0.000000 15 C 6.604475 5.303578 3.140305 3.308537 0.000000 16 C 7.215626 6.278141 4.335064 3.461327 1.398323 17 C 7.806675 6.881556 5.198063 4.767571 2.421235 18 C 7.845274 6.643542 5.139894 5.708088 2.799135 19 C 7.294600 5.738255 4.185509 5.617087 2.416148 20 C 6.652211 4.993020 3.043807 4.559446 1.393395 21 H 6.488517 4.527146 2.569228 4.927892 2.147450 22 H 7.608095 5.880775 4.602306 6.584562 3.393851 23 H 8.527210 7.385435 6.085487 6.721165 3.882483 24 H 8.465007 7.765131 6.173559 5.255184 3.399751 25 H 7.481930 6.802538 4.854331 2.929550 2.154536 26 O 6.390165 4.722564 2.280777 3.450768 2.407298 27 H 6.676221 5.115242 2.812790 3.476144 3.235112 28 H 7.311950 6.172223 3.804015 2.370310 2.137834 16 17 18 19 20 16 C 0.000000 17 C 1.389835 0.000000 18 C 2.411369 1.393242 0.000000 19 C 2.776245 2.405814 1.391067 0.000000 20 C 2.407058 2.783107 2.415746 1.392752 0.000000 21 H 3.389725 3.865356 3.394470 2.148358 1.082298 22 H 3.859856 3.390160 2.149645 1.083647 2.144909 23 H 3.393961 2.152690 1.083351 2.150855 3.397734 24 H 2.144259 1.083458 2.152590 3.390356 3.866536 25 H 1.084328 2.143540 3.391024 3.860522 3.391461 26 O 3.699066 4.822264 5.003162 4.139891 2.750681 27 H 4.417173 5.631132 5.915332 5.094263 3.707955 28 H 2.720430 4.057226 4.772336 4.462247 3.295893 21 22 23 24 25 21 H 0.000000 22 H 2.466502 0.000000 23 H 4.288957 2.479827 0.000000 24 H 4.948776 4.289510 2.483484 0.000000 25 H 4.288454 4.944120 4.285671 2.461793 0.000000 26 O 2.380301 4.755460 6.056164 5.788835 4.070042 27 H 3.311891 5.707718 6.977323 6.544868 4.608163 28 H 3.589059 5.378658 5.833226 4.771902 2.592101 26 27 28 26 O 0.000000 27 H 0.964933 0.000000 28 H 2.072232 2.251960 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705254 1.400944 0.833455 2 6 0 0.576827 1.484424 -0.036125 3 6 0 1.590357 0.390628 -0.062250 4 6 0 1.635198 -0.637192 0.887301 5 6 0 2.612816 -1.621920 0.804211 6 6 0 3.544524 -1.600570 -0.229412 7 6 0 3.502270 -0.584071 -1.183013 8 6 0 2.536234 0.406844 -1.096846 9 1 0 2.497094 1.201227 -1.830504 10 1 0 4.222175 -0.566706 -1.992245 11 1 0 4.301044 -2.373559 -0.293658 12 1 0 2.645730 -2.407981 1.548842 13 1 0 0.917552 -0.654965 1.694200 14 8 0 0.690784 2.461020 -0.760615 15 6 0 -1.674663 0.384237 0.258234 16 6 0 -2.227529 0.615901 -1.005086 17 6 0 -3.115531 -0.294733 -1.565299 18 6 0 -3.468268 -1.447100 -0.866192 19 6 0 -2.927543 -1.677182 0.394659 20 6 0 -2.032809 -0.768409 0.954429 21 1 0 -1.622764 -0.951069 1.939248 22 1 0 -3.202294 -2.566441 0.949657 23 1 0 -4.163901 -2.155934 -1.298974 24 1 0 -3.536386 -0.101186 -2.544739 25 1 0 -1.966086 1.514515 -1.552724 26 8 0 -0.446312 1.101650 2.200284 27 1 0 0.014566 1.852256 2.594338 28 1 0 -1.142267 2.397694 0.740812 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8481227 0.3637051 0.3373693 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1014.1772254287 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.41D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/632218/Gau-10699.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999017 -0.043445 0.006809 0.005503 Ang= -5.08 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.998184 -0.058574 -0.013703 -0.003058 Ang= -6.91 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13880403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2116. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 2151 308. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2116. Iteration 1 A^-1*A deviation from orthogonality is 3.75D-15 for 2143 1025. Error on total polarization charges = 0.01755 SCF Done: E(RB3LYP) = -691.368191755 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000534983 -0.001250469 0.001562817 2 6 0.000001270 0.003317191 -0.000206609 3 6 -0.001109225 -0.000756884 -0.000186206 4 6 0.000339108 0.000208734 -0.000355356 5 6 0.000521100 0.000131636 0.000003104 6 6 -0.000106584 -0.000104537 -0.000206591 7 6 -0.000143684 0.000144064 0.000044898 8 6 0.000610214 -0.000546910 0.000671590 9 1 -0.000002890 -0.000077320 -0.000185730 10 1 0.000139726 -0.000059535 0.000043455 11 1 -0.000037795 -0.000033818 0.000044702 12 1 0.000065788 0.000093035 0.000109651 13 1 0.000286655 -0.000111991 0.000903716 14 8 0.000590332 -0.000827865 -0.000070662 15 6 -0.001183519 0.000936948 0.000341348 16 6 0.000368329 -0.000079694 -0.000050238 17 6 0.000155437 -0.000156207 -0.000115782 18 6 -0.000062598 -0.000152930 -0.000078411 19 6 0.000143435 0.000320209 -0.000144724 20 6 0.000187901 -0.000759444 -0.000122514 21 1 -0.000219515 0.000639653 0.000056622 22 1 0.000039664 0.000101937 0.000018151 23 1 0.000028631 0.000040922 0.000043661 24 1 0.000050262 0.000022791 -0.000061721 25 1 0.000136582 -0.000180483 0.000056664 26 8 -0.001090781 -0.000294595 -0.000169917 27 1 0.000162149 -0.000268262 -0.000200492 28 1 -0.000404977 -0.000296178 -0.001745427 ------------------------------------------------------------------- Cartesian Forces: Max 0.003317191 RMS 0.000594753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001324096 RMS 0.000379637 Search for a local minimum. Step number 10 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 9 8 10 DE= -4.96D-04 DEPred=-5.30D-04 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 3.74D-01 DXNew= 5.6786D-01 1.1224D+00 Trust test= 9.36D-01 RLast= 3.74D-01 DXMaxT set to 5.68D-01 ITU= 1 -1 1 0 1 1 0 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00181 0.00479 0.01091 0.01240 0.01622 Eigenvalues --- 0.01827 0.02102 0.02164 0.02166 0.02170 Eigenvalues --- 0.02179 0.02182 0.02190 0.02192 0.02195 Eigenvalues --- 0.02197 0.02199 0.02203 0.02209 0.02220 Eigenvalues --- 0.02232 0.02417 0.03648 0.06596 0.06787 Eigenvalues --- 0.08574 0.15970 0.15994 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16019 Eigenvalues --- 0.16040 0.16304 0.19472 0.20188 0.21991 Eigenvalues --- 0.22004 0.22006 0.22034 0.23404 0.23632 Eigenvalues --- 0.24791 0.25723 0.26882 0.31184 0.31616 Eigenvalues --- 0.34243 0.34637 0.35414 0.35552 0.35573 Eigenvalues --- 0.35574 0.35594 0.35620 0.35646 0.35654 Eigenvalues --- 0.35889 0.37080 0.39642 0.41118 0.42455 Eigenvalues --- 0.42542 0.42617 0.45077 0.46065 0.46539 Eigenvalues --- 0.46752 0.46952 0.47036 0.47103 0.47748 Eigenvalues --- 0.48815 0.54293 0.95613 RFO step: Lambda=-2.64276060D-04 EMin= 1.81132566D-03 Quartic linear search produced a step of -0.02320. Iteration 1 RMS(Cart)= 0.07288550 RMS(Int)= 0.00112177 Iteration 2 RMS(Cart)= 0.00257822 RMS(Int)= 0.00001938 Iteration 3 RMS(Cart)= 0.00000269 RMS(Int)= 0.00001935 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93174 0.00077 0.00033 -0.00101 -0.00068 2.93106 R2 2.86860 0.00039 0.00003 0.00366 0.00368 2.87229 R3 2.68903 0.00023 0.00018 -0.00347 -0.00328 2.68575 R4 2.06411 0.00086 0.00010 0.00124 0.00134 2.06545 R5 2.81836 0.00109 0.00037 -0.00110 -0.00073 2.81763 R6 2.30795 -0.00080 -0.00012 0.00056 0.00044 2.30839 R7 2.64567 0.00088 0.00010 0.00025 0.00035 2.64601 R8 2.64921 0.00044 0.00002 0.00090 0.00092 2.65014 R9 2.62688 0.00039 0.00001 0.00065 0.00067 2.62754 R10 2.04092 -0.00077 -0.00001 -0.00217 -0.00217 2.03875 R11 2.62999 -0.00033 -0.00003 -0.00037 -0.00040 2.62959 R12 2.04706 -0.00002 -0.00000 -0.00003 -0.00004 2.04703 R13 2.63507 -0.00022 -0.00004 -0.00004 -0.00009 2.63499 R14 2.04751 0.00000 -0.00000 0.00001 0.00001 2.04751 R15 2.62023 -0.00004 0.00001 -0.00024 -0.00023 2.62000 R16 2.04704 0.00001 -0.00000 0.00008 0.00007 2.04711 R17 2.04478 -0.00009 0.00000 -0.00035 -0.00035 2.04443 R18 2.64245 -0.00042 -0.00007 0.00029 0.00022 2.64267 R19 2.63313 0.00035 0.00012 -0.00083 -0.00070 2.63243 R20 2.62641 0.00011 0.00003 -0.00036 -0.00033 2.62608 R21 2.04908 -0.00012 0.00001 -0.00043 -0.00042 2.04866 R22 2.63285 -0.00017 -0.00006 0.00030 0.00024 2.63308 R23 2.04744 -0.00000 0.00000 0.00000 0.00001 2.04745 R24 2.62874 -0.00030 -0.00000 -0.00093 -0.00093 2.62780 R25 2.04724 0.00003 0.00001 0.00000 0.00001 2.04724 R26 2.63192 0.00034 0.00000 0.00104 0.00104 2.63296 R27 2.04780 0.00001 0.00000 0.00002 0.00002 2.04782 R28 2.04525 -0.00068 -0.00012 -0.00123 -0.00135 2.04390 R29 1.82346 0.00003 0.00001 -0.00012 -0.00012 1.82334 A1 1.92985 -0.00075 -0.00010 -0.00351 -0.00362 1.92624 A2 1.98158 0.00034 -0.00042 0.00928 0.00886 1.99045 A3 1.80698 0.00106 0.00107 -0.00073 0.00033 1.80731 A4 1.91699 0.00064 0.00010 0.00128 0.00138 1.91837 A5 1.90027 -0.00050 -0.00021 -0.00462 -0.00483 1.89544 A6 1.92433 -0.00084 -0.00042 -0.00242 -0.00285 1.92147 A7 2.13171 0.00105 -0.00010 0.00642 0.00620 2.13791 A8 2.04051 -0.00030 0.00031 -0.00444 -0.00425 2.03626 A9 2.10905 -0.00070 -0.00019 -0.00030 -0.00062 2.10844 A10 2.15113 0.00132 0.00018 0.00278 0.00295 2.15408 A11 2.05213 -0.00032 -0.00001 -0.00095 -0.00097 2.05116 A12 2.07993 -0.00100 -0.00017 -0.00184 -0.00202 2.07791 A13 2.09676 0.00034 0.00007 0.00119 0.00126 2.09802 A14 2.09154 0.00031 0.00010 0.00072 0.00082 2.09236 A15 2.09476 -0.00065 -0.00017 -0.00190 -0.00207 2.09269 A16 2.09942 0.00001 0.00002 -0.00035 -0.00034 2.09908 A17 2.08785 0.00014 0.00002 0.00076 0.00078 2.08864 A18 2.09591 -0.00015 -0.00003 -0.00041 -0.00045 2.09547 A19 2.09301 0.00004 -0.00002 0.00005 0.00003 2.09304 A20 2.09500 0.00001 0.00001 0.00015 0.00016 2.09516 A21 2.09517 -0.00006 0.00001 -0.00020 -0.00019 2.09499 A22 2.09391 0.00002 -0.00001 -0.00013 -0.00014 2.09376 A23 2.09720 -0.00017 -0.00002 -0.00057 -0.00059 2.09661 A24 2.09207 0.00015 0.00004 0.00070 0.00073 2.09281 A25 2.10328 0.00059 0.00012 0.00114 0.00125 2.10453 A26 2.07655 -0.00048 -0.00007 -0.00164 -0.00172 2.07483 A27 2.10334 -0.00011 -0.00004 0.00051 0.00047 2.10381 A28 2.07588 0.00048 -0.00006 0.00093 0.00087 2.07675 A29 2.12805 -0.00020 0.00014 -0.00035 -0.00021 2.12784 A30 2.07925 -0.00028 -0.00009 -0.00060 -0.00069 2.07856 A31 2.10392 0.00013 0.00005 0.00021 0.00027 2.10419 A32 2.09238 -0.00025 -0.00003 -0.00101 -0.00104 2.09134 A33 2.08687 0.00012 -0.00002 0.00080 0.00078 2.08765 A34 2.09605 0.00016 0.00002 0.00039 0.00041 2.09646 A35 2.08923 -0.00000 0.00002 0.00000 0.00002 2.08924 A36 2.09789 -0.00016 -0.00003 -0.00038 -0.00042 2.09747 A37 2.08656 -0.00006 -0.00001 -0.00050 -0.00051 2.08606 A38 2.09820 0.00001 -0.00002 0.00027 0.00025 2.09845 A39 2.09840 0.00005 0.00002 0.00024 0.00026 2.09867 A40 2.10144 -0.00009 -0.00001 0.00009 0.00008 2.10152 A41 2.09600 -0.00006 -0.00005 0.00008 0.00003 2.09603 A42 2.08575 0.00015 0.00006 -0.00017 -0.00011 2.08563 A43 2.09910 0.00014 0.00004 0.00042 0.00046 2.09956 A44 2.09078 -0.00005 -0.00006 0.00050 0.00044 2.09123 A45 2.09322 -0.00009 0.00002 -0.00093 -0.00091 2.09231 A46 1.89185 0.00066 0.00011 0.00346 0.00356 1.89541 D1 -1.24893 -0.00052 0.00126 -0.06018 -0.05890 -1.30784 D2 1.82670 0.00018 0.00186 -0.03112 -0.02927 1.79743 D3 0.91480 -0.00000 0.00101 -0.05428 -0.05326 0.86154 D4 -2.29275 0.00070 0.00161 -0.02522 -0.02363 -2.31638 D5 3.00141 -0.00017 0.00096 -0.05282 -0.05184 2.94957 D6 -0.20615 0.00054 0.00155 -0.02376 -0.02221 -0.22835 D7 -1.11778 -0.00002 -0.00198 0.05101 0.04902 -1.06877 D8 2.02853 -0.00001 -0.00247 0.05587 0.05339 2.08191 D9 2.96501 -0.00038 -0.00145 0.04064 0.03919 3.00420 D10 -0.17187 -0.00038 -0.00194 0.04550 0.04356 -0.12830 D11 0.85633 0.00058 -0.00087 0.04571 0.04485 0.90118 D12 -2.28054 0.00058 -0.00136 0.05057 0.04922 -2.23132 D13 1.17715 0.00046 -0.00027 0.01720 0.01692 1.19406 D14 -2.93533 0.00022 -0.00062 0.02041 0.01979 -2.91554 D15 -0.84123 -0.00053 -0.00108 0.01397 0.01290 -0.82833 D16 -0.25708 0.00085 -0.00294 0.11477 0.11185 -0.14522 D17 2.88286 0.00078 -0.00266 0.10740 0.10475 2.98761 D18 2.95302 0.00010 -0.00357 0.08473 0.08114 3.03416 D19 -0.19023 0.00003 -0.00329 0.07736 0.07404 -0.11619 D20 -3.13669 -0.00019 0.00005 -0.00904 -0.00899 3.13750 D21 -0.01176 -0.00020 -0.00019 -0.00829 -0.00848 -0.02025 D22 0.00658 -0.00012 -0.00023 -0.00155 -0.00179 0.00480 D23 3.13151 -0.00013 -0.00047 -0.00080 -0.00128 3.13024 D24 -3.13638 0.00011 -0.00003 0.00437 0.00432 -3.13206 D25 -0.00117 0.00008 -0.00011 0.00528 0.00516 0.00399 D26 0.00362 0.00004 0.00023 -0.00269 -0.00246 0.00116 D27 3.13883 0.00002 0.00016 -0.00178 -0.00162 3.13722 D28 -0.01103 0.00013 0.00010 0.00472 0.00482 -0.00620 D29 3.13131 0.00006 -0.00002 0.00253 0.00251 3.13382 D30 -3.13593 0.00013 0.00034 0.00395 0.00429 -3.13164 D31 0.00641 0.00006 0.00022 0.00176 0.00198 0.00839 D32 0.00524 -0.00007 0.00003 -0.00365 -0.00362 0.00162 D33 -3.13509 -0.00008 -0.00004 -0.00334 -0.00337 -3.13847 D34 -3.13710 0.00001 0.00015 -0.00145 -0.00130 -3.13840 D35 0.00575 -0.00001 0.00008 -0.00114 -0.00105 0.00470 D36 0.00497 -0.00002 -0.00003 -0.00061 -0.00063 0.00434 D37 -3.13574 -0.00000 -0.00004 0.00044 0.00040 -3.13534 D38 -3.13788 -0.00000 0.00004 -0.00092 -0.00088 -3.13876 D39 0.00459 0.00001 0.00002 0.00013 0.00015 0.00474 D40 -0.00940 0.00002 -0.00010 0.00378 0.00367 -0.00573 D41 3.13867 0.00005 -0.00003 0.00285 0.00282 3.14150 D42 3.13132 0.00001 -0.00009 0.00273 0.00264 3.13396 D43 -0.00380 0.00004 -0.00001 0.00181 0.00180 -0.00200 D44 3.13825 0.00005 -0.00026 0.00600 0.00575 -3.13919 D45 -0.00760 0.00005 -0.00031 0.00605 0.00574 -0.00186 D46 -0.00793 0.00005 0.00022 0.00129 0.00151 -0.00642 D47 3.12941 0.00005 0.00017 0.00133 0.00150 3.13090 D48 3.13958 -0.00001 0.00034 -0.00446 -0.00412 3.13546 D49 0.01115 -0.00004 -0.00002 -0.00311 -0.00313 0.00802 D50 0.00271 -0.00001 -0.00015 0.00040 0.00025 0.00296 D51 -3.12571 -0.00004 -0.00051 0.00175 0.00124 -3.12447 D52 0.00571 -0.00004 -0.00011 -0.00176 -0.00187 0.00384 D53 3.14073 -0.00002 -0.00008 -0.00061 -0.00068 3.14004 D54 -3.13164 -0.00004 -0.00006 -0.00180 -0.00186 -3.13350 D55 0.00338 -0.00002 -0.00002 -0.00064 -0.00067 0.00271 D56 0.00178 -0.00000 -0.00007 0.00054 0.00047 0.00225 D57 3.13651 0.00005 0.00009 0.00186 0.00195 3.13846 D58 -3.13320 -0.00002 -0.00011 -0.00062 -0.00073 -3.13393 D59 0.00153 0.00003 0.00005 0.00070 0.00075 0.00228 D60 -0.00699 0.00004 0.00014 0.00115 0.00129 -0.00570 D61 3.13260 0.00005 0.00022 0.00043 0.00065 3.13325 D62 3.14147 -0.00001 -0.00002 -0.00018 -0.00019 3.14127 D63 -0.00213 -0.00001 0.00007 -0.00090 -0.00083 -0.00296 D64 0.00473 -0.00003 -0.00003 -0.00162 -0.00165 0.00309 D65 3.13314 -0.00001 0.00033 -0.00296 -0.00263 3.13051 D66 -3.13486 -0.00004 -0.00011 -0.00090 -0.00102 -3.13588 D67 -0.00646 -0.00001 0.00025 -0.00225 -0.00199 -0.00845 Item Value Threshold Converged? Maximum Force 0.001324 0.000450 NO RMS Force 0.000380 0.000300 NO Maximum Displacement 0.277113 0.001800 NO RMS Displacement 0.073632 0.001200 NO Predicted change in Energy=-1.405513D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.274488 -0.046016 -0.045634 2 6 0 0.226590 0.222457 1.481253 3 6 0 1.410656 0.027808 2.366269 4 6 0 2.603930 -0.566757 1.938278 5 6 0 3.669375 -0.710653 2.819999 6 6 0 3.560457 -0.258472 4.131483 7 6 0 2.377912 0.339808 4.564992 8 6 0 1.311015 0.478534 3.690512 9 1 0 0.389178 0.941192 4.017011 10 1 0 2.291553 0.698251 5.583601 11 1 0 4.394012 -0.369837 4.814675 12 1 0 4.585952 -1.178442 2.481668 13 1 0 2.691505 -0.927761 0.925391 14 8 0 -0.828000 0.644064 1.930994 15 6 0 1.024096 1.069475 -0.755571 16 6 0 0.527892 2.374715 -0.679658 17 6 0 1.185533 3.418928 -1.318633 18 6 0 2.347320 3.171931 -2.047136 19 6 0 2.840436 1.874461 -2.131416 20 6 0 2.184176 0.827399 -1.487776 21 1 0 2.569436 -0.180096 -1.567499 22 1 0 3.738932 1.670647 -2.701930 23 1 0 2.859880 3.984131 -2.548405 24 1 0 0.788047 4.424629 -1.251856 25 1 0 -0.379555 2.574944 -0.121329 26 8 0 0.834820 -1.304538 -0.395005 27 1 0 0.231873 -2.000515 -0.106822 28 1 0 -0.775747 -0.006284 -0.345720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551050 0.000000 3 C 2.667134 1.491024 0.000000 4 C 3.103769 2.546267 1.400210 0.000000 5 C 4.492088 3.809948 2.419299 1.390436 0.000000 6 C 5.318933 4.285987 2.796352 2.412496 1.391518 7 C 5.082434 3.761836 2.422254 2.787934 2.411710 8 C 3.912586 2.474345 1.402392 2.415490 2.780975 9 H 4.182442 2.640660 2.145376 3.391190 3.862787 10 H 6.025842 4.617328 3.402455 3.871202 3.394245 11 H 6.379495 5.369351 3.879850 3.393646 2.149416 12 H 5.124292 4.686938 3.398656 2.144258 1.083240 13 H 2.749970 2.776291 2.151701 1.078858 2.143107 14 O 2.366167 1.221548 2.362375 3.639270 4.780374 15 C 1.519948 2.521277 3.313666 3.525614 4.790727 16 C 2.515181 3.064724 3.945239 4.451491 5.624590 17 C 3.802153 4.356186 5.012871 5.339008 6.352259 18 C 4.319471 5.064230 5.499182 5.470573 6.364849 19 C 3.823978 4.755280 5.067896 4.751619 5.646810 20 C 2.547457 3.607386 4.011401 3.722594 4.809194 21 H 2.756962 3.865988 4.106157 3.527204 4.554283 22 H 4.690971 5.650913 5.814330 5.275010 6.013911 23 H 5.402796 6.109219 6.473543 6.395812 7.177468 24 H 4.658903 5.044142 5.728046 6.195831 7.159133 25 H 2.702394 2.910305 3.985085 4.797233 5.986685 26 O 1.421235 2.494394 3.119514 3.019649 4.327084 27 H 1.955921 2.731961 3.408783 3.444525 4.695364 28 H 1.092988 2.096385 3.483734 4.117401 5.502456 6 7 8 9 10 6 C 0.000000 7 C 1.394375 0.000000 8 C 2.407826 1.386445 0.000000 9 H 3.392537 2.148723 1.081867 0.000000 10 H 2.152692 1.083284 2.143249 2.476339 0.000000 11 H 1.083498 2.151882 3.389447 4.288795 2.480402 12 H 2.149389 3.394225 3.864206 4.946012 4.290482 13 H 3.388518 3.866752 3.395485 4.283901 4.950031 14 O 4.991521 4.160335 2.774651 2.433367 4.803757 15 C 5.663910 5.538378 4.494351 4.816339 6.475289 16 C 6.267153 5.921974 4.827750 4.912528 6.719333 17 C 6.990515 6.746836 5.809750 5.936536 7.501080 18 C 7.170405 7.193198 6.422533 6.751622 8.021868 19 C 6.655204 6.885562 6.179206 6.684520 7.823441 20 C 5.886369 6.075466 5.262964 5.791170 7.073372 21 H 5.785038 6.157469 5.446476 6.098980 7.210197 22 H 7.102738 7.512101 6.941126 7.543018 8.467023 23 H 7.944268 8.007109 7.322041 7.646472 8.789171 24 H 7.654935 7.283485 6.346035 6.328854 7.929054 25 H 6.452779 5.878866 4.667236 4.515081 6.572900 26 O 5.386321 5.448540 4.483031 4.970693 6.471242 27 H 5.663693 5.648756 4.661543 5.067976 6.626201 28 H 6.237918 5.846404 4.569551 4.613912 6.712790 11 12 13 14 15 11 H 0.000000 12 H 2.476612 0.000000 13 H 4.282096 2.464502 0.000000 14 O 6.050870 5.738959 3.983565 0.000000 15 C 6.667503 5.312219 3.097554 3.290724 0.000000 16 C 7.257213 6.251940 4.261895 3.413077 1.398439 17 C 7.890915 6.865927 5.118330 4.723797 2.421369 18 C 7.988588 6.666881 5.075614 5.683158 2.799890 19 C 7.463153 5.800654 4.149541 5.610211 2.416618 20 C 6.785104 5.054544 3.026771 4.560132 1.393022 21 H 6.640574 4.632363 2.605456 4.945833 2.146795 22 H 7.816141 5.975319 4.583261 6.585949 3.394120 23 H 8.690544 7.411688 6.018496 6.694887 3.883243 24 H 8.531863 7.730310 6.083719 5.199500 3.399864 25 H 7.471467 6.746834 4.774513 2.853319 2.153819 26 O 6.378267 4.728863 2.309261 3.460100 2.408687 27 H 6.648583 5.131675 2.875075 3.502831 3.236253 28 H 7.313567 6.173807 3.806137 2.368356 2.136509 16 17 18 19 20 16 C 0.000000 17 C 1.389663 0.000000 18 C 2.411611 1.393367 0.000000 19 C 2.775917 2.405140 1.390574 0.000000 20 C 2.406350 2.782431 2.415850 1.393301 0.000000 21 H 3.388690 3.863948 3.393445 2.147707 1.081585 22 H 3.859543 3.389667 2.149231 1.083661 2.145344 23 H 3.394202 2.152959 1.083354 2.150574 3.398010 24 H 2.144117 1.083461 2.152453 3.389585 3.865863 25 H 1.084105 2.143676 3.391309 3.859984 3.390252 26 O 3.702990 4.825683 5.005594 4.140490 2.749557 27 H 4.422488 5.634564 5.915584 5.091073 3.703460 28 H 2.734985 4.065127 4.769635 4.450022 3.280315 21 22 23 24 25 21 H 0.000000 22 H 2.465746 0.000000 23 H 4.288044 2.479619 0.000000 24 H 4.947369 4.288922 2.483459 0.000000 25 H 4.286980 4.943601 4.286076 2.462259 0.000000 26 O 2.376554 4.754734 6.058715 5.793076 4.074308 27 H 3.303287 5.701884 6.977373 6.550031 4.616154 28 H 3.565558 5.361544 5.830353 4.785344 2.621080 26 27 28 26 O 0.000000 27 H 0.964872 0.000000 28 H 2.069255 2.247071 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693083 1.321717 0.918340 2 6 0 0.575338 1.448398 0.034702 3 6 0 1.608859 0.376389 -0.041359 4 6 0 1.615712 -0.748765 0.792048 5 6 0 2.610403 -1.711267 0.659790 6 6 0 3.601684 -1.567354 -0.306114 7 6 0 3.599720 -0.452892 -1.144119 8 6 0 2.613486 0.512343 -1.010351 9 1 0 2.603098 1.380757 -1.655475 10 1 0 4.366482 -0.340414 -1.901040 11 1 0 4.373393 -2.321057 -0.407921 12 1 0 2.611463 -2.574670 1.313963 13 1 0 0.855323 -0.861634 1.549018 14 8 0 0.675946 2.463195 -0.637788 15 6 0 -1.689160 0.367362 0.280156 16 6 0 -2.211404 0.675672 -0.979938 17 6 0 -3.126357 -0.172244 -1.592361 18 6 0 -3.536030 -1.339369 -0.950910 19 6 0 -3.024899 -1.646393 0.305346 20 6 0 -2.104393 -0.799071 0.918535 21 1 0 -1.720124 -1.040900 1.900208 22 1 0 -3.343006 -2.547732 0.815950 23 1 0 -4.251420 -2.000243 -1.425378 24 1 0 -3.523211 0.080905 -2.568225 25 1 0 -1.904047 1.585416 -1.483109 26 8 0 -0.429067 0.922319 2.256506 27 1 0 0.034713 1.639255 2.705827 28 1 0 -1.116955 2.329063 0.903841 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8700419 0.3553255 0.3313648 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1012.5709360441 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.34D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632218/Gau-10699.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999398 -0.034472 0.002680 0.002711 Ang= -3.98 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Inv3: Mode=1 IEnd= 13828827. Iteration 1 A*A^-1 deviation from unit magnitude is 1.40D-14 for 2141. Iteration 1 A*A^-1 deviation from orthogonality is 4.55D-15 for 1725 190. Iteration 1 A^-1*A deviation from unit magnitude is 1.40D-14 for 2141. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2110 1380. Error on total polarization charges = 0.01769 SCF Done: E(RB3LYP) = -691.368378134 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000234027 0.000426314 0.000573113 2 6 -0.001267480 -0.000122804 0.000193894 3 6 -0.000347401 0.000253820 0.000052404 4 6 0.000104462 0.000340783 -0.000017707 5 6 0.000183309 -0.000026192 -0.000149794 6 6 -0.000000139 -0.000035741 -0.000172754 7 6 -0.000262197 0.000133908 0.000033236 8 6 0.000625718 -0.000407485 0.000517086 9 1 -0.000043986 -0.000024931 -0.000080213 10 1 0.000049790 -0.000093460 0.000003911 11 1 -0.000012679 -0.000026159 0.000010011 12 1 0.000005418 0.000096507 0.000012400 13 1 0.000375420 -0.000299847 0.000007426 14 8 0.000779786 0.000177307 -0.000075871 15 6 -0.001051495 0.000690544 0.000383797 16 6 0.000280396 -0.000113463 -0.000084204 17 6 0.000172313 -0.000091336 -0.000099469 18 6 -0.000095947 0.000000907 0.000027591 19 6 0.000090659 -0.000014680 -0.000064509 20 6 0.000297703 -0.000348098 -0.000393099 21 1 -0.000044296 0.000109715 0.000160743 22 1 0.000026306 0.000073435 0.000019722 23 1 -0.000004059 0.000042722 0.000016072 24 1 0.000016123 0.000018547 -0.000028255 25 1 0.000076184 -0.000048008 0.000038644 26 8 -0.000155968 -0.000466744 0.000285317 27 1 0.000145944 0.000053459 0.000019656 28 1 -0.000177913 -0.000299019 -0.001189148 ------------------------------------------------------------------- Cartesian Forces: Max 0.001267480 RMS 0.000320948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001138784 RMS 0.000271496 Search for a local minimum. Step number 11 out of a maximum of 152 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 9 10 11 DE= -1.86D-04 DEPred=-1.41D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 2.47D-01 DXNew= 9.5503D-01 7.4177D-01 Trust test= 1.33D+00 RLast= 2.47D-01 DXMaxT set to 7.42D-01 ITU= 1 1 -1 1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00086 0.00483 0.00982 0.01248 0.01619 Eigenvalues --- 0.01818 0.02102 0.02165 0.02165 0.02171 Eigenvalues --- 0.02179 0.02182 0.02189 0.02191 0.02194 Eigenvalues --- 0.02197 0.02199 0.02203 0.02208 0.02218 Eigenvalues --- 0.02224 0.02403 0.03953 0.06587 0.07406 Eigenvalues --- 0.08016 0.15947 0.15993 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16004 0.16031 Eigenvalues --- 0.16125 0.16279 0.19443 0.20583 0.21992 Eigenvalues --- 0.21998 0.22015 0.22046 0.23367 0.23629 Eigenvalues --- 0.24608 0.25374 0.26782 0.31220 0.31807 Eigenvalues --- 0.34059 0.34561 0.35410 0.35549 0.35573 Eigenvalues --- 0.35574 0.35585 0.35618 0.35634 0.35654 Eigenvalues --- 0.35832 0.37222 0.39956 0.41848 0.42448 Eigenvalues --- 0.42594 0.42614 0.45974 0.46048 0.46491 Eigenvalues --- 0.46737 0.46953 0.47053 0.47090 0.47745 Eigenvalues --- 0.49433 0.54341 0.95393 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 RFO step: Lambda=-2.77243859D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.14384062 RMS(Int)= 0.00542170 Iteration 2 RMS(Cart)= 0.01764555 RMS(Int)= 0.00010172 Iteration 3 RMS(Cart)= 0.00017803 RMS(Int)= 0.00006472 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93106 0.00032 -0.00136 -0.00116 -0.00252 2.92854 R2 2.87229 0.00014 0.00737 -0.00050 0.00686 2.87915 R3 2.68575 0.00029 -0.00657 0.00146 -0.00511 2.68064 R4 2.06545 0.00049 0.00268 -0.00040 0.00228 2.06773 R5 2.81763 0.00067 -0.00147 0.00037 -0.00110 2.81652 R6 2.30839 -0.00064 0.00088 -0.00007 0.00080 2.30919 R7 2.64601 0.00060 0.00069 0.00009 0.00079 2.64681 R8 2.65014 0.00026 0.00185 0.00011 0.00196 2.65210 R9 2.62754 -0.00005 0.00133 -0.00110 0.00023 2.62777 R10 2.03875 0.00012 -0.00435 0.00267 -0.00168 2.03707 R11 2.62959 -0.00014 -0.00080 0.00025 -0.00056 2.62903 R12 2.04703 -0.00004 -0.00007 -0.00015 -0.00022 2.04680 R13 2.63499 0.00003 -0.00017 0.00069 0.00052 2.63550 R14 2.04751 -0.00000 0.00001 0.00001 0.00002 2.04754 R15 2.62000 -0.00016 -0.00046 -0.00062 -0.00108 2.61893 R16 2.04711 -0.00003 0.00014 -0.00020 -0.00006 2.04705 R17 2.04443 0.00000 -0.00069 0.00035 -0.00034 2.04409 R18 2.64267 -0.00030 0.00044 0.00005 0.00049 2.64315 R19 2.63243 0.00049 -0.00141 0.00125 -0.00016 2.63227 R20 2.62608 0.00010 -0.00065 0.00006 -0.00059 2.62549 R21 2.04866 -0.00005 -0.00084 -0.00001 -0.00085 2.04781 R22 2.63308 -0.00012 0.00047 -0.00010 0.00038 2.63346 R23 2.04745 0.00001 0.00001 0.00003 0.00005 2.04749 R24 2.62780 -0.00004 -0.00186 0.00061 -0.00126 2.62655 R25 2.04724 0.00002 0.00001 0.00003 0.00005 2.04729 R26 2.63296 0.00008 0.00208 -0.00067 0.00141 2.63437 R27 2.04782 -0.00000 0.00005 -0.00006 -0.00001 2.04782 R28 2.04390 -0.00013 -0.00270 0.00154 -0.00115 2.04275 R29 1.82334 -0.00013 -0.00023 -0.00059 -0.00082 1.82252 A1 1.92624 0.00020 -0.00723 0.00629 -0.00097 1.92527 A2 1.99045 -0.00081 0.01773 -0.01024 0.00748 1.99793 A3 1.80731 0.00090 0.00066 0.00243 0.00306 1.81037 A4 1.91837 0.00031 0.00277 -0.00470 -0.00195 1.91643 A5 1.89544 -0.00034 -0.00967 0.00342 -0.00627 1.88917 A6 1.92147 -0.00024 -0.00570 0.00390 -0.00185 1.91962 A7 2.13791 -0.00114 0.01240 -0.00793 0.00404 2.14195 A8 2.03626 0.00087 -0.00850 0.00323 -0.00569 2.03057 A9 2.10844 0.00027 -0.00123 0.00388 0.00222 2.11066 A10 2.15408 -0.00018 0.00591 -0.00542 0.00045 2.15453 A11 2.05116 0.00061 -0.00193 0.00434 0.00238 2.05354 A12 2.07791 -0.00043 -0.00404 0.00110 -0.00297 2.07494 A13 2.09802 0.00014 0.00251 -0.00046 0.00205 2.10007 A14 2.09236 0.00038 0.00164 0.00188 0.00352 2.09587 A15 2.09269 -0.00052 -0.00413 -0.00139 -0.00553 2.08717 A16 2.09908 -0.00001 -0.00067 -0.00008 -0.00077 2.09831 A17 2.08864 0.00003 0.00156 -0.00077 0.00080 2.08943 A18 2.09547 -0.00002 -0.00089 0.00085 -0.00004 2.09543 A19 2.09304 0.00008 0.00006 0.00029 0.00034 2.09338 A20 2.09516 -0.00003 0.00031 -0.00025 0.00007 2.09523 A21 2.09499 -0.00004 -0.00038 -0.00004 -0.00041 2.09458 A22 2.09376 -0.00001 -0.00029 -0.00003 -0.00034 2.09343 A23 2.09661 -0.00007 -0.00118 0.00038 -0.00080 2.09581 A24 2.09281 0.00008 0.00147 -0.00034 0.00113 2.09394 A25 2.10453 0.00023 0.00251 -0.00081 0.00169 2.10623 A26 2.07483 -0.00021 -0.00344 0.00065 -0.00279 2.07204 A27 2.10381 -0.00002 0.00094 0.00017 0.00111 2.10492 A28 2.07675 0.00079 0.00174 0.00268 0.00440 2.08115 A29 2.12784 -0.00067 -0.00042 -0.00280 -0.00324 2.12461 A30 2.07856 -0.00013 -0.00138 0.00013 -0.00126 2.07730 A31 2.10419 0.00001 0.00053 -0.00037 0.00016 2.10435 A32 2.09134 -0.00006 -0.00208 0.00075 -0.00134 2.09000 A33 2.08765 0.00005 0.00155 -0.00037 0.00118 2.08883 A34 2.09646 0.00014 0.00081 0.00022 0.00103 2.09749 A35 2.08924 -0.00003 0.00003 -0.00037 -0.00033 2.08891 A36 2.09747 -0.00011 -0.00083 0.00015 -0.00069 2.09678 A37 2.08606 0.00001 -0.00102 0.00026 -0.00076 2.08530 A38 2.09845 -0.00004 0.00050 -0.00032 0.00018 2.09863 A39 2.09867 0.00003 0.00053 0.00005 0.00058 2.09925 A40 2.10152 -0.00010 0.00016 -0.00030 -0.00014 2.10138 A41 2.09603 -0.00002 0.00006 0.00021 0.00027 2.09630 A42 2.08563 0.00012 -0.00023 0.00009 -0.00013 2.08550 A43 2.09956 0.00007 0.00091 0.00004 0.00096 2.10052 A44 2.09123 -0.00012 0.00089 -0.00038 0.00051 2.09173 A45 2.09231 0.00006 -0.00182 0.00037 -0.00146 2.09085 A46 1.89541 0.00009 0.00712 -0.00465 0.00248 1.89789 D1 -1.30784 0.00018 -0.11781 -0.00485 -0.12261 -1.43045 D2 1.79743 0.00010 -0.05854 -0.03052 -0.08912 1.70831 D3 0.86154 0.00014 -0.10653 -0.01382 -0.12031 0.74123 D4 -2.31638 0.00006 -0.04727 -0.03949 -0.08682 -2.40320 D5 2.94957 0.00001 -0.10368 -0.01293 -0.11654 2.83303 D6 -0.22835 -0.00007 -0.04442 -0.03859 -0.08304 -0.31140 D7 -1.06877 -0.00051 0.09804 -0.00626 0.09175 -0.97701 D8 2.08191 -0.00054 0.10677 -0.00637 0.10039 2.18230 D9 3.00420 0.00016 0.07839 0.00582 0.08422 3.08842 D10 -0.12830 0.00013 0.08712 0.00571 0.09285 -0.03545 D11 0.90118 0.00048 0.08970 0.00177 0.09148 0.99266 D12 -2.23132 0.00045 0.09844 0.00167 0.10011 -2.13121 D13 1.19406 0.00014 0.03384 -0.01061 0.02319 1.21726 D14 -2.91554 0.00005 0.03959 -0.01364 0.02597 -2.88957 D15 -0.82833 -0.00033 0.02581 -0.00993 0.01590 -0.81243 D16 -0.14522 0.00040 0.22371 0.01068 0.23448 0.08926 D17 2.98761 0.00038 0.20950 0.01367 0.22322 -3.07236 D18 3.03416 0.00047 0.16229 0.03741 0.19965 -3.04938 D19 -0.11619 0.00045 0.14808 0.04040 0.18838 0.07219 D20 3.13750 -0.00008 -0.01799 0.00078 -0.01721 3.12028 D21 -0.02025 -0.00007 -0.01697 0.00274 -0.01422 -0.03447 D22 0.00480 -0.00007 -0.00357 -0.00226 -0.00585 -0.00105 D23 3.13024 -0.00006 -0.00256 -0.00031 -0.00286 3.12738 D24 -3.13206 0.00002 0.00864 -0.00271 0.00592 -3.12614 D25 0.00399 0.00005 0.01032 -0.00003 0.01027 0.01426 D26 0.00116 -0.00000 -0.00491 0.00011 -0.00480 -0.00363 D27 3.13722 0.00003 -0.00323 0.00278 -0.00045 3.13677 D28 -0.00620 0.00009 0.00965 0.00195 0.01160 0.00540 D29 3.13382 0.00006 0.00503 0.00333 0.00836 -3.14100 D30 -3.13164 0.00007 0.00857 -0.00003 0.00855 -3.12309 D31 0.00839 0.00004 0.00395 0.00134 0.00530 0.01369 D32 0.00162 -0.00004 -0.00724 0.00053 -0.00670 -0.00509 D33 -3.13847 -0.00006 -0.00675 -0.00109 -0.00783 3.13689 D34 -3.13840 -0.00001 -0.00260 -0.00085 -0.00345 3.14134 D35 0.00470 -0.00003 -0.00211 -0.00247 -0.00457 0.00013 D36 0.00434 -0.00003 -0.00126 -0.00267 -0.00393 0.00041 D37 -3.13534 -0.00003 0.00080 -0.00364 -0.00285 -3.13819 D38 -3.13876 -0.00001 -0.00176 -0.00106 -0.00280 -3.14157 D39 0.00474 -0.00001 0.00030 -0.00202 -0.00172 0.00302 D40 -0.00573 0.00005 0.00734 0.00236 0.00969 0.00397 D41 3.14150 0.00002 0.00565 -0.00036 0.00528 -3.13641 D42 3.13396 0.00005 0.00528 0.00332 0.00861 -3.14062 D43 -0.00200 0.00002 0.00359 0.00061 0.00419 0.00219 D44 -3.13919 -0.00000 0.01150 -0.00250 0.00901 -3.13017 D45 -0.00186 0.00001 0.01148 0.00035 0.01184 0.00998 D46 -0.00642 0.00002 0.00301 -0.00241 0.00060 -0.00582 D47 3.13090 0.00004 0.00299 0.00044 0.00343 3.13433 D48 3.13546 0.00004 -0.00824 0.00161 -0.00661 3.12885 D49 0.00802 -0.00005 -0.00626 -0.00103 -0.00727 0.00075 D50 0.00296 -0.00000 0.00050 0.00149 0.00198 0.00494 D51 -3.12447 -0.00008 0.00248 -0.00115 0.00131 -3.12316 D52 0.00384 -0.00002 -0.00374 0.00146 -0.00228 0.00156 D53 3.14004 -0.00000 -0.00136 0.00150 0.00014 3.14019 D54 -3.13350 -0.00004 -0.00371 -0.00139 -0.00510 -3.13860 D55 0.00271 -0.00002 -0.00134 -0.00134 -0.00268 0.00003 D56 0.00225 -0.00000 0.00094 0.00044 0.00137 0.00362 D57 3.13846 0.00003 0.00389 -0.00061 0.00328 -3.14144 D58 -3.13393 -0.00002 -0.00146 0.00039 -0.00106 -3.13499 D59 0.00228 0.00001 0.00150 -0.00065 0.00085 0.00312 D60 -0.00570 0.00002 0.00257 -0.00136 0.00121 -0.00449 D61 3.13325 0.00005 0.00130 0.00028 0.00158 3.13483 D62 3.14127 -0.00001 -0.00039 -0.00031 -0.00070 3.14057 D63 -0.00296 0.00002 -0.00166 0.00133 -0.00033 -0.00329 D64 0.00309 -0.00002 -0.00329 0.00039 -0.00290 0.00018 D65 3.13051 0.00006 -0.00525 0.00302 -0.00222 3.12830 D66 -3.13588 -0.00005 -0.00203 -0.00125 -0.00328 -3.13916 D67 -0.00845 0.00003 -0.00399 0.00139 -0.00259 -0.01104 Item Value Threshold Converged? Maximum Force 0.001139 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.647847 0.001800 NO RMS Displacement 0.157353 0.001200 NO Predicted change in Energy=-1.724367D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.322674 -0.009156 -0.010862 2 6 0 0.285719 0.335222 1.499655 3 6 0 1.432000 0.070426 2.414715 4 6 0 2.672321 -0.412453 1.978600 5 6 0 3.706404 -0.612744 2.886459 6 6 0 3.514822 -0.340865 4.237339 7 6 0 2.283833 0.139985 4.682865 8 6 0 1.253394 0.345693 3.779244 9 1 0 0.295883 0.722795 4.112426 10 1 0 2.133182 0.355425 5.733735 11 1 0 4.321172 -0.502106 4.942886 12 1 0 4.661719 -0.986018 2.538335 13 1 0 2.826595 -0.642716 0.936873 14 8 0 -0.743953 0.846171 1.914291 15 6 0 1.041749 1.087884 -0.785930 16 6 0 0.587196 2.406728 -0.684016 17 6 0 1.213833 3.426615 -1.389315 18 6 0 2.304302 3.143645 -2.209580 19 6 0 2.756071 1.833781 -2.319153 20 6 0 2.128853 0.809682 -1.611208 21 1 0 2.480485 -0.207400 -1.713204 22 1 0 3.599225 1.601266 -2.958951 23 1 0 2.793818 3.938130 -2.759924 24 1 0 0.848962 4.442970 -1.300812 25 1 0 -0.261851 2.635407 -0.050667 26 8 0 0.901110 -1.268800 -0.312428 27 1 0 0.307531 -1.963948 -0.004896 28 1 0 -0.731291 -0.001620 -0.304739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549718 0.000000 3 C 2.668401 1.490440 0.000000 4 C 3.105068 2.546424 1.400629 0.000000 5 C 4.495378 3.810899 2.421193 1.390559 0.000000 6 C 5.324195 4.287086 2.798082 2.411811 1.391221 7 C 5.089151 3.763429 2.423832 2.787321 2.411925 8 C 3.918809 2.476495 1.403429 2.414634 2.780814 9 H 4.187837 2.641380 2.144428 3.389610 3.862423 10 H 6.034174 4.619628 3.404229 3.870574 3.394018 11 H 6.385186 5.370460 3.881592 3.393190 2.149202 12 H 5.126400 4.687633 3.400359 2.144758 1.083121 13 H 2.751221 2.780132 2.153481 1.077969 2.139123 14 O 2.361248 1.221972 2.363679 3.641318 4.783223 15 C 1.523580 2.522297 3.381072 3.542937 4.845510 16 C 2.521825 3.024970 3.971666 4.402846 5.620940 17 C 3.807731 4.331772 5.077622 5.311166 6.388394 18 C 4.324507 5.071522 5.620470 5.506552 6.484286 19 C 3.827015 4.788696 5.222269 4.850078 5.829838 20 C 2.548311 3.646879 4.152128 3.830887 4.974030 21 H 2.755616 3.928601 4.268047 3.702468 4.777456 22 H 4.692598 5.697487 5.993048 5.412359 6.251572 23 H 5.407861 6.116823 6.602316 6.433968 7.309234 24 H 4.665016 5.003344 5.767514 6.136311 7.159501 25 H 2.708683 2.827398 3.940351 4.692200 5.909674 26 O 1.418532 2.497046 3.084263 3.019823 4.304993 27 H 1.954860 2.747787 3.355238 3.454508 4.662406 28 H 1.094195 2.098478 3.475694 4.119101 5.500033 6 7 8 9 10 6 C 0.000000 7 C 1.394648 0.000000 8 C 2.407337 1.385876 0.000000 9 H 3.392425 2.148724 1.081685 0.000000 10 H 2.152430 1.083254 2.143398 2.477755 0.000000 11 H 1.083511 2.151893 3.388818 4.288706 2.479537 12 H 2.149002 3.394294 3.863935 4.945536 4.289936 13 H 3.384943 3.865186 3.395730 4.284070 4.948433 14 O 4.994274 4.163074 2.778115 2.434805 4.806962 15 C 5.778464 5.687618 4.629952 4.968249 6.650846 16 C 6.351377 6.067958 4.961086 5.091792 6.912701 17 C 7.151762 6.987003 6.017280 6.198583 7.811226 18 C 7.427646 7.518523 6.693202 7.061304 8.420196 19 C 6.949271 7.219432 6.454680 6.975100 8.211122 20 C 6.119655 6.331498 5.480757 6.010601 7.358979 21 H 6.041244 6.408514 5.654967 6.290923 7.476249 22 H 7.454233 7.890688 7.244492 7.854181 8.903045 23 H 8.233549 8.371445 7.618348 7.987944 9.241994 24 H 7.788646 7.508590 6.538977 6.591566 8.236632 25 H 6.442705 5.925704 4.712428 4.615246 6.662868 26 O 5.328502 5.371177 4.412762 4.889998 6.380611 27 H 5.560366 5.505216 4.533080 4.916408 6.453246 28 H 6.226960 5.829856 4.553956 4.592517 6.692971 11 12 13 14 15 11 H 0.000000 12 H 2.476289 0.000000 13 H 4.278045 2.459719 0.000000 14 O 6.053572 5.741745 3.990105 0.000000 15 C 6.789846 5.334416 3.024682 3.246283 0.000000 16 C 7.352953 6.204515 4.115980 3.310361 1.398697 17 C 8.073857 6.840006 4.956975 4.626600 2.421435 18 C 8.277501 6.719689 4.950705 5.619302 2.801245 19 C 7.787369 5.931100 4.091419 5.581003 2.417857 20 C 7.034430 5.182534 3.014801 4.547911 1.392938 21 H 6.912200 4.841447 2.707804 4.966461 2.146523 22 H 8.208801 6.167908 4.561783 6.571290 3.395036 23 H 9.021185 7.470464 5.886555 6.627543 3.884623 24 H 8.688716 7.664860 5.897666 5.080475 3.399834 25 H 7.468846 6.637710 4.610837 2.700898 2.152861 26 O 6.316880 4.727473 2.379123 3.483908 2.407892 27 H 6.536577 5.136470 2.996375 3.561695 3.234620 28 H 7.301742 6.175489 3.822454 2.375501 2.135939 16 17 18 19 20 16 C 0.000000 17 C 1.389349 0.000000 18 C 2.412229 1.393567 0.000000 19 C 2.775962 2.404208 1.389908 0.000000 20 C 2.405608 2.781157 2.415825 1.394046 0.000000 21 H 3.387837 3.862043 3.392187 2.146984 1.080974 22 H 3.859588 3.389063 2.148794 1.083657 2.145928 23 H 3.394668 2.153269 1.083380 2.150347 3.398369 24 H 2.143652 1.083486 2.152236 3.388503 3.864615 25 H 1.083653 2.143742 3.391806 3.859596 3.388809 26 O 3.707577 4.827463 5.003779 4.134469 2.741218 27 H 4.431954 5.638808 5.910603 5.076797 3.686526 28 H 2.771714 4.088105 4.768221 4.425862 3.247384 21 22 23 24 25 21 H 0.000000 22 H 2.464699 0.000000 23 H 4.287100 2.479763 0.000000 24 H 4.945491 4.288199 2.483211 0.000000 25 H 4.285556 4.943225 4.286522 2.462530 0.000000 26 O 2.362874 4.745650 6.056790 5.796891 4.082135 27 H 3.274981 5.680884 6.971824 6.559051 4.634690 28 H 3.513065 5.326111 5.828890 4.821177 2.690508 26 27 28 26 O 0.000000 27 H 0.964438 0.000000 28 H 2.066528 2.240489 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.661506 1.133414 1.073747 2 6 0 0.573803 1.369095 0.168158 3 6 0 1.646704 0.350398 -0.012261 4 6 0 1.586178 -0.939046 0.531276 5 6 0 2.613822 -1.847062 0.300829 6 6 0 3.714241 -1.479327 -0.466860 7 6 0 3.785238 -0.197919 -1.012751 8 6 0 2.759739 0.707069 -0.789146 9 1 0 2.801571 1.702073 -1.211356 10 1 0 4.639522 0.089774 -1.613477 11 1 0 4.515407 -2.187713 -0.640980 12 1 0 2.556607 -2.841815 0.725499 13 1 0 0.746512 -1.229226 1.141828 14 8 0 0.628401 2.447059 -0.404755 15 6 0 -1.717041 0.325910 0.328712 16 6 0 -2.199357 0.797679 -0.896506 17 6 0 -3.171677 0.090463 -1.592731 18 6 0 -3.678803 -1.099329 -1.073841 19 6 0 -3.207343 -1.569283 0.146288 20 6 0 -2.231016 -0.861172 0.845379 21 1 0 -1.880245 -1.229123 1.799359 22 1 0 -3.599098 -2.490041 0.562277 23 1 0 -4.436911 -1.651724 -1.615915 24 1 0 -3.536005 0.469775 -2.540006 25 1 0 -1.812653 1.723415 -1.306111 26 8 0 -0.369917 0.513136 2.315707 27 1 0 0.115497 1.137623 2.867549 28 1 0 -1.055968 2.140076 1.241958 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9244277 0.3401218 0.3189587 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1009.8556004931 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.25D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632218/Gau-10699.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.997245 -0.073987 0.002099 0.004964 Ang= -8.51 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Inv3: Mode=1 IEnd= 13790208. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 176. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1743 185. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 176. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 1266 1240. Error on total polarization charges = 0.01772 SCF Done: E(RB3LYP) = -691.368581611 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000723858 0.001980486 -0.000707455 2 6 -0.002994734 -0.002198659 0.000324396 3 6 0.000684184 0.000633760 0.000632822 4 6 -0.000377526 -0.000002498 0.000110202 5 6 -0.000178239 -0.000043438 -0.000147698 6 6 -0.000052662 0.000192262 0.000083745 7 6 0.000110154 -0.000003168 0.000026553 8 6 -0.000006440 -0.000169656 -0.000590735 9 1 -0.000186339 0.000045134 0.000141848 10 1 -0.000051465 -0.000098003 -0.000020648 11 1 0.000006944 0.000008043 -0.000022963 12 1 -0.000013460 0.000052963 -0.000076622 13 1 0.000304873 0.000000242 -0.000963573 14 8 0.001416981 0.000563388 0.000507551 15 6 -0.000888995 0.000639394 0.000631898 16 6 0.000249498 -0.000307819 0.000021311 17 6 0.000249781 0.000073793 -0.000232416 18 6 -0.000183382 0.000257704 0.000126051 19 6 -0.000085415 -0.000388428 0.000179589 20 6 0.000477439 -0.000073687 -0.000660264 21 1 0.000080367 -0.000303770 0.000379018 22 1 0.000008630 0.000017474 -0.000018413 23 1 -0.000038966 0.000033772 -0.000011303 24 1 -0.000006365 0.000020964 0.000006945 25 1 -0.000002534 0.000124027 -0.000082642 26 8 0.000618054 -0.000945595 0.000449673 27 1 -0.000051855 0.000080864 0.000240333 28 1 0.000187615 -0.000189550 -0.000327205 ------------------------------------------------------------------- Cartesian Forces: Max 0.002994734 RMS 0.000590613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003321542 RMS 0.000528301 Search for a local minimum. Step number 12 out of a maximum of 152 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 11 12 DE= -2.03D-04 DEPred=-1.72D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.49D-01 DXNew= 1.2475D+00 1.6484D+00 Trust test= 1.18D+00 RLast= 5.49D-01 DXMaxT set to 1.25D+00 ITU= 1 1 1 -1 1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00095 0.00481 0.00909 0.01248 0.01621 Eigenvalues --- 0.01813 0.02106 0.02165 0.02166 0.02172 Eigenvalues --- 0.02180 0.02183 0.02189 0.02190 0.02194 Eigenvalues --- 0.02197 0.02198 0.02202 0.02208 0.02220 Eigenvalues --- 0.02224 0.02403 0.04063 0.06564 0.07338 Eigenvalues --- 0.07876 0.15937 0.15992 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16035 Eigenvalues --- 0.16092 0.16306 0.19373 0.20612 0.21976 Eigenvalues --- 0.21994 0.22009 0.22061 0.23252 0.23593 Eigenvalues --- 0.24544 0.25412 0.27055 0.31229 0.31241 Eigenvalues --- 0.33861 0.34536 0.35413 0.35551 0.35573 Eigenvalues --- 0.35574 0.35593 0.35620 0.35642 0.35653 Eigenvalues --- 0.35845 0.37532 0.40086 0.41543 0.42458 Eigenvalues --- 0.42573 0.42657 0.46003 0.46099 0.46662 Eigenvalues --- 0.46900 0.46957 0.47052 0.47313 0.47742 Eigenvalues --- 0.52864 0.54356 0.95303 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 RFO step: Lambda=-1.47810431D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.96585 0.78774 -0.75358 Iteration 1 RMS(Cart)= 0.05882057 RMS(Int)= 0.00095334 Iteration 2 RMS(Cart)= 0.00174635 RMS(Int)= 0.00004921 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00004921 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92854 -0.00019 -0.00043 -0.00093 -0.00135 2.92719 R2 2.87915 -0.00018 0.00254 -0.00083 0.00171 2.88086 R3 2.68064 0.00085 -0.00230 0.00291 0.00061 2.68125 R4 2.06773 -0.00009 0.00093 0.00007 0.00100 2.06873 R5 2.81652 -0.00043 -0.00052 -0.00040 -0.00092 2.81561 R6 2.30919 -0.00079 0.00030 -0.00067 -0.00037 2.30883 R7 2.64681 -0.00007 0.00023 -0.00028 -0.00005 2.64676 R8 2.65210 -0.00054 0.00063 -0.00053 0.00010 2.65220 R9 2.62777 -0.00028 0.00049 -0.00050 -0.00000 2.62777 R10 2.03707 0.00097 -0.00158 0.00200 0.00042 2.03749 R11 2.62903 0.00018 -0.00028 0.00028 -0.00001 2.62902 R12 2.04680 -0.00000 -0.00002 -0.00007 -0.00009 2.04671 R13 2.63550 0.00005 -0.00008 0.00021 0.00012 2.63563 R14 2.04754 -0.00001 0.00000 0.00001 0.00001 2.04755 R15 2.61893 0.00004 -0.00013 -0.00012 -0.00025 2.61867 R16 2.04705 -0.00003 0.00006 -0.00011 -0.00005 2.04700 R17 2.04409 0.00022 -0.00025 0.00052 0.00027 2.04436 R18 2.64315 -0.00018 0.00015 -0.00026 -0.00011 2.64304 R19 2.63227 0.00046 -0.00053 0.00133 0.00081 2.63308 R20 2.62549 0.00022 -0.00022 0.00038 0.00016 2.62565 R21 2.04781 -0.00002 -0.00029 -0.00011 -0.00040 2.04741 R22 2.63346 -0.00016 0.00017 -0.00046 -0.00030 2.63316 R23 2.04749 0.00002 0.00000 0.00003 0.00003 2.04753 R24 2.62655 0.00027 -0.00066 0.00059 -0.00007 2.62648 R25 2.04729 0.00001 0.00000 0.00004 0.00004 2.04733 R26 2.63437 -0.00027 0.00073 -0.00067 0.00007 2.63443 R27 2.04782 0.00001 0.00002 -0.00002 -0.00000 2.04782 R28 2.04275 0.00028 -0.00098 0.00061 -0.00037 2.04238 R29 1.82252 0.00005 -0.00006 -0.00010 -0.00015 1.82237 A1 1.92527 0.00102 -0.00269 0.01025 0.00753 1.93280 A2 1.99793 -0.00171 0.00642 -0.01087 -0.00445 1.99348 A3 1.81037 0.00054 0.00014 0.00222 0.00234 1.81270 A4 1.91643 0.00015 0.00111 -0.00175 -0.00065 1.91578 A5 1.88917 -0.00010 -0.00343 0.00062 -0.00283 1.88634 A6 1.91962 0.00018 -0.00209 0.00022 -0.00190 1.91773 A7 2.14195 -0.00332 0.00453 -0.00751 -0.00330 2.13865 A8 2.03057 0.00287 -0.00301 0.00601 0.00268 2.03325 A9 2.11066 0.00045 -0.00054 0.00147 0.00060 2.11127 A10 2.15453 -0.00147 0.00221 -0.00399 -0.00180 2.15273 A11 2.05354 0.00085 -0.00081 0.00265 0.00181 2.05536 A12 2.07494 0.00062 -0.00142 0.00135 -0.00010 2.07485 A13 2.10007 -0.00031 0.00088 -0.00071 0.00016 2.10023 A14 2.09587 0.00025 0.00050 0.00154 0.00203 2.09791 A15 2.08717 0.00006 -0.00137 -0.00079 -0.00216 2.08501 A16 2.09831 -0.00003 -0.00023 -0.00006 -0.00030 2.09801 A17 2.08943 -0.00006 0.00056 -0.00047 0.00010 2.08953 A18 2.09543 0.00009 -0.00034 0.00053 0.00020 2.09563 A19 2.09338 0.00007 0.00001 0.00027 0.00027 2.09365 A20 2.09523 -0.00006 0.00012 -0.00014 -0.00002 2.09521 A21 2.09458 -0.00002 -0.00013 -0.00013 -0.00025 2.09433 A22 2.09343 -0.00004 -0.00010 -0.00009 -0.00020 2.09323 A23 2.09581 0.00004 -0.00042 0.00010 -0.00031 2.09550 A24 2.09394 -0.00000 0.00051 -0.00001 0.00051 2.09445 A25 2.10623 -0.00031 0.00089 -0.00077 0.00012 2.10634 A26 2.07204 0.00023 -0.00120 0.00065 -0.00055 2.07149 A27 2.10492 0.00008 0.00032 0.00011 0.00043 2.10535 A28 2.08115 0.00132 0.00051 0.00302 0.00351 2.08466 A29 2.12461 -0.00137 -0.00005 -0.00264 -0.00270 2.12191 A30 2.07730 0.00005 -0.00048 -0.00041 -0.00090 2.07640 A31 2.10435 -0.00010 0.00019 0.00005 0.00025 2.10461 A32 2.09000 0.00019 -0.00074 0.00043 -0.00031 2.08969 A33 2.08883 -0.00010 0.00055 -0.00049 0.00006 2.08889 A34 2.09749 0.00007 0.00027 0.00019 0.00046 2.09795 A35 2.08891 -0.00004 0.00002 -0.00018 -0.00016 2.08875 A36 2.09678 -0.00003 -0.00029 -0.00001 -0.00030 2.09648 A37 2.08530 0.00003 -0.00036 0.00005 -0.00031 2.08499 A38 2.09863 -0.00006 0.00018 -0.00021 -0.00002 2.09861 A39 2.09925 0.00003 0.00018 0.00016 0.00034 2.09958 A40 2.10138 -0.00003 0.00007 -0.00016 -0.00010 2.10129 A41 2.09630 -0.00001 0.00001 0.00000 0.00002 2.09632 A42 2.08550 0.00003 -0.00008 0.00016 0.00008 2.08558 A43 2.10052 -0.00002 0.00031 0.00028 0.00060 2.10112 A44 2.09173 -0.00027 0.00032 -0.00048 -0.00017 2.09157 A45 2.09085 0.00030 -0.00064 0.00022 -0.00042 2.09043 A46 1.89789 -0.00031 0.00260 -0.00257 0.00003 1.89792 D1 -1.43045 0.00085 -0.04020 0.01499 -0.02517 -1.45561 D2 1.70831 0.00014 -0.01902 0.00367 -0.01537 1.69294 D3 0.74123 0.00057 -0.03603 0.01265 -0.02336 0.71786 D4 -2.40320 -0.00014 -0.01484 0.00132 -0.01357 -2.41677 D5 2.83303 0.00022 -0.03508 0.00850 -0.02655 2.80648 D6 -0.31140 -0.00048 -0.01390 -0.00283 -0.01675 -0.32815 D7 -0.97701 -0.00091 0.03381 -0.01535 0.01844 -0.95857 D8 2.18230 -0.00094 0.03680 -0.01334 0.02346 2.20576 D9 3.08842 0.00043 0.02666 -0.00751 0.01916 3.10758 D10 -0.03545 0.00041 0.02966 -0.00549 0.02417 -0.01128 D11 0.99266 0.00019 0.03067 -0.00712 0.02355 1.01621 D12 -2.13121 0.00017 0.03367 -0.00511 0.02857 -2.10264 D13 1.21726 -0.00026 0.01196 -0.01480 -0.00286 1.21440 D14 -2.88957 -0.00007 0.01403 -0.01073 0.00330 -2.88627 D15 -0.81243 0.00001 0.00918 -0.01091 -0.00172 -0.81416 D16 0.08926 -0.00001 0.07628 0.00656 0.08290 0.17216 D17 -3.07236 -0.00006 0.07131 0.00714 0.07849 -2.99387 D18 -3.04938 0.00072 0.05433 0.01838 0.07268 -2.97670 D19 0.07219 0.00067 0.04936 0.01896 0.06826 0.14045 D20 3.12028 -0.00009 -0.00619 -0.00386 -0.01006 3.11022 D21 -0.03447 0.00008 -0.00591 -0.00006 -0.00596 -0.04043 D22 -0.00105 -0.00004 -0.00115 -0.00446 -0.00562 -0.00667 D23 3.12738 0.00013 -0.00087 -0.00066 -0.00152 3.12586 D24 -3.12614 0.00007 0.00305 0.00191 0.00494 -3.12120 D25 0.01426 0.00009 0.00354 0.00228 0.00580 0.02006 D26 -0.00363 -0.00000 -0.00169 0.00239 0.00071 -0.00292 D27 3.13677 0.00002 -0.00120 0.00277 0.00157 3.13834 D28 0.00540 0.00004 0.00324 0.00281 0.00605 0.01146 D29 -3.14100 0.00009 0.00161 0.00402 0.00563 -3.13537 D30 -3.12309 -0.00014 0.00294 -0.00099 0.00195 -3.12114 D31 0.01369 -0.00009 0.00131 0.00022 0.00153 0.01522 D32 -0.00509 0.00001 -0.00250 0.00097 -0.00152 -0.00660 D33 3.13689 -0.00000 -0.00228 -0.00077 -0.00304 3.13386 D34 3.14134 -0.00004 -0.00086 -0.00023 -0.00109 3.14024 D35 0.00013 -0.00006 -0.00064 -0.00197 -0.00261 -0.00248 D36 0.00041 -0.00006 -0.00034 -0.00305 -0.00338 -0.00297 D37 -3.13819 -0.00006 0.00040 -0.00354 -0.00314 -3.14133 D38 -3.14157 -0.00004 -0.00057 -0.00131 -0.00186 3.13976 D39 0.00302 -0.00004 0.00017 -0.00180 -0.00162 0.00140 D40 0.00397 0.00006 0.00243 0.00134 0.00377 0.00774 D41 -3.13641 0.00003 0.00195 0.00096 0.00290 -3.13352 D42 -3.14062 0.00005 0.00170 0.00183 0.00353 -3.13709 D43 0.00219 0.00003 0.00121 0.00145 0.00265 0.00484 D44 -3.13017 0.00005 0.00402 0.00150 0.00554 -3.12463 D45 0.00998 -0.00001 0.00392 0.00086 0.00479 0.01476 D46 -0.00582 0.00005 0.00111 -0.00048 0.00063 -0.00519 D47 3.13433 -0.00001 0.00101 -0.00113 -0.00012 3.13421 D48 3.12885 -0.00000 -0.00288 -0.00179 -0.00465 3.12420 D49 0.00075 -0.00013 -0.00211 -0.00333 -0.00542 -0.00468 D50 0.00494 -0.00004 0.00012 0.00019 0.00030 0.00525 D51 -3.12316 -0.00017 0.00089 -0.00135 -0.00047 -3.12363 D52 0.00156 -0.00002 -0.00133 0.00037 -0.00096 0.00060 D53 3.14019 -0.00003 -0.00052 -0.00025 -0.00077 3.13942 D54 -3.13860 0.00003 -0.00123 0.00102 -0.00020 -3.13880 D55 0.00003 0.00003 -0.00041 0.00040 -0.00002 0.00002 D56 0.00362 -0.00002 0.00031 0.00004 0.00034 0.00396 D57 -3.14144 -0.00000 0.00135 -0.00034 0.00101 -3.14043 D58 -3.13499 -0.00001 -0.00051 0.00066 0.00015 -3.13485 D59 0.00312 0.00000 0.00054 0.00028 0.00082 0.00394 D60 -0.00449 0.00003 0.00093 -0.00033 0.00060 -0.00390 D61 3.13483 0.00004 0.00044 0.00031 0.00075 3.13558 D62 3.14057 0.00002 -0.00012 0.00005 -0.00007 3.14050 D63 -0.00329 0.00003 -0.00061 0.00069 0.00008 -0.00321 D64 0.00018 -0.00000 -0.00114 0.00022 -0.00092 -0.00074 D65 3.12830 0.00012 -0.00190 0.00175 -0.00015 3.12815 D66 -3.13916 -0.00002 -0.00065 -0.00042 -0.00107 -3.14023 D67 -0.01104 0.00011 -0.00141 0.00112 -0.00030 -0.01134 Item Value Threshold Converged? Maximum Force 0.003322 0.000450 NO RMS Force 0.000528 0.000300 NO Maximum Displacement 0.280219 0.001800 NO RMS Displacement 0.059082 0.001200 NO Predicted change in Energy=-6.070450D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.330771 0.011554 0.006440 2 6 0 0.295364 0.368828 1.513261 3 6 0 1.433361 0.083007 2.431539 4 6 0 2.692452 -0.341127 1.988260 5 6 0 3.722166 -0.554396 2.898124 6 6 0 3.505298 -0.360959 4.258652 7 6 0 2.253915 0.055760 4.712100 8 6 0 1.229575 0.279844 3.806124 9 1 0 0.256755 0.610411 4.144801 10 1 0 2.083230 0.207140 5.771028 11 1 0 4.307447 -0.534825 4.965994 12 1 0 4.693568 -0.876769 2.543862 13 1 0 2.868314 -0.512952 0.938477 14 8 0 -0.726608 0.897403 1.924265 15 6 0 1.046221 1.097418 -0.789221 16 6 0 0.609328 2.422433 -0.691014 17 6 0 1.231183 3.427834 -1.421076 18 6 0 2.299978 3.124777 -2.262160 19 6 0 2.734885 1.808941 -2.367866 20 6 0 2.111811 0.799180 -1.636002 21 1 0 2.450087 -0.222479 -1.735325 22 1 0 3.561523 1.560574 -3.023073 23 1 0 2.786002 3.908418 -2.830881 24 1 0 0.879362 4.449037 -1.335351 25 1 0 -0.222650 2.667128 -0.041563 26 8 0 0.909364 -1.252212 -0.278644 27 1 0 0.316584 -1.943225 0.039314 28 1 0 -0.723523 0.013256 -0.288326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549002 0.000000 3 C 2.664941 1.489955 0.000000 4 C 3.103148 2.544738 1.400605 0.000000 5 C 4.492627 3.809614 2.421283 1.390557 0.000000 6 C 5.319558 4.286425 2.797923 2.411596 1.391217 7 C 5.083667 3.763842 2.423842 2.787317 2.412168 8 C 3.913748 2.477477 1.403481 2.414590 2.780905 9 H 4.182121 2.642888 2.144254 3.389500 3.862648 10 H 6.028253 4.620734 3.404398 3.870540 3.394057 11 H 6.380413 5.369802 3.881437 3.393027 2.149192 12 H 5.124610 4.685920 3.400402 2.144778 1.083074 13 H 2.753711 2.779925 2.154876 1.078191 2.137989 14 O 2.362378 1.221779 2.363479 3.637035 4.779928 15 C 1.524483 2.529042 3.398853 3.534670 4.846204 16 C 2.525149 3.028975 3.987766 4.376663 5.606530 17 C 3.810448 4.340922 5.106014 5.288095 6.381116 18 C 4.326255 5.086013 5.659876 5.498417 6.495188 19 C 3.827231 4.805032 5.263753 4.858027 5.855829 20 C 2.547563 3.660948 4.185461 3.843530 4.998371 21 H 2.753184 3.942815 4.299978 3.733350 4.816348 22 H 4.692034 5.715451 6.038631 5.430029 6.289633 23 H 5.409631 6.132173 6.645034 6.425847 7.322200 24 H 4.668256 5.010364 5.792978 6.105682 7.144101 25 H 2.713053 2.822764 3.941609 4.654847 5.880608 26 O 1.418854 2.493129 3.066345 3.024621 4.300076 27 H 1.955107 2.741999 3.327994 3.465524 4.658286 28 H 1.094726 2.100066 3.471984 4.120353 5.499076 6 7 8 9 10 6 C 0.000000 7 C 1.394714 0.000000 8 C 2.407141 1.385741 0.000000 9 H 3.392573 2.148980 1.081829 0.000000 10 H 2.152276 1.083226 2.143562 2.478558 0.000000 11 H 1.083516 2.151801 3.388552 4.288827 2.479059 12 H 2.149082 3.394521 3.863976 4.945707 4.289909 13 H 3.384141 3.865378 3.396674 4.285172 4.948579 14 O 4.994183 4.167002 2.783779 2.445434 4.813443 15 C 5.801289 5.727836 4.671108 5.020459 6.701108 16 C 6.374410 6.123679 5.019925 5.176179 6.988411 17 C 7.196240 7.073380 6.101923 6.313981 7.926235 18 C 7.491605 7.619796 6.787008 7.179550 8.549368 19 C 7.015180 7.309643 6.536226 7.070532 8.320577 20 C 6.167226 6.393063 5.537580 6.074088 7.430708 21 H 6.087726 6.456407 5.696459 6.330900 7.527582 22 H 7.531200 7.987941 7.329133 7.950014 9.019609 23 H 8.307012 8.486616 7.722620 8.119980 9.390750 24 H 7.830994 7.600127 6.628694 6.719728 8.363229 25 H 6.446608 5.962376 4.755289 4.688875 6.719734 26 O 5.302854 5.331616 4.374364 4.843772 6.332945 27 H 5.520351 5.439128 4.468159 4.835252 6.371628 28 H 6.220769 5.819896 4.544247 4.579318 6.680660 11 12 13 14 15 11 H 0.000000 12 H 2.476437 0.000000 13 H 4.276971 2.457880 0.000000 14 O 6.053521 5.736715 3.985517 0.000000 15 C 6.813393 5.320714 2.982995 3.247451 0.000000 16 C 7.377208 6.166861 4.046572 3.309097 1.398636 17 C 8.121622 6.799886 4.876216 4.628967 2.421629 18 C 8.346786 6.696229 4.878540 5.625618 2.802078 19 C 7.858225 5.930813 4.042387 5.588848 2.418671 20 C 7.084261 5.190909 2.986960 4.554314 1.393365 21 H 6.960965 4.875730 2.721857 4.973744 2.146645 22 H 8.292906 6.181661 4.524813 6.580579 3.395785 23 H 9.102114 7.444776 5.810624 6.634460 3.885478 24 H 8.734850 7.613190 5.809265 5.081175 3.399919 25 H 7.473280 6.588841 4.541745 2.692653 2.152444 26 O 6.290298 4.735789 2.421853 3.485694 2.408357 27 H 6.494825 5.154422 3.060310 3.565173 3.234865 28 H 7.295131 6.177240 3.831870 2.382705 2.135016 16 17 18 19 20 16 C 0.000000 17 C 1.389433 0.000000 18 C 2.412485 1.393410 0.000000 19 C 2.776004 2.403820 1.389871 0.000000 20 C 2.405287 2.780561 2.415757 1.394081 0.000000 21 H 3.387409 3.861252 3.391785 2.146598 1.080779 22 H 3.859632 3.388738 2.148770 1.083657 2.146009 23 H 3.394863 2.153132 1.083401 2.150535 3.398475 24 H 2.143645 1.083504 2.151927 3.388091 3.864036 25 H 1.083444 2.143679 3.391776 3.859428 3.388388 26 O 3.709863 4.828204 5.002617 4.131347 2.737975 27 H 4.435995 5.640701 5.908915 5.071631 3.681074 28 H 2.782585 4.094305 4.766459 4.416962 3.236205 21 22 23 24 25 21 H 0.000000 22 H 2.464318 0.000000 23 H 4.286886 2.480069 0.000000 24 H 4.944716 4.287844 2.482772 0.000000 25 H 4.285112 4.943059 4.286384 2.462421 0.000000 26 O 2.357138 4.741055 6.055393 5.798428 4.086428 27 H 3.265294 5.673134 6.969776 6.562578 4.642486 28 H 3.495880 5.313629 5.826975 4.831320 2.711974 26 27 28 26 O 0.000000 27 H 0.964357 0.000000 28 H 2.065871 2.239864 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.648202 1.108057 1.076875 2 6 0 0.581657 1.355636 0.168273 3 6 0 1.659173 0.343095 -0.015263 4 6 0 1.562635 -0.975985 0.445609 5 6 0 2.591784 -1.880261 0.207310 6 6 0 3.732473 -1.477370 -0.479709 7 6 0 3.842070 -0.164780 -0.938320 8 6 0 2.812807 0.735013 -0.711889 9 1 0 2.882784 1.753755 -1.069131 10 1 0 4.729356 0.150698 -1.473647 11 1 0 4.535910 -2.182223 -0.657687 12 1 0 2.504201 -2.899447 0.563171 13 1 0 0.692327 -1.295966 0.995765 14 8 0 0.634092 2.438588 -0.394939 15 6 0 -1.722012 0.324669 0.330359 16 6 0 -2.203402 0.809583 -0.890012 17 6 0 -3.196118 0.125332 -1.580548 18 6 0 -3.724536 -1.055018 -1.061761 19 6 0 -3.253826 -1.538700 0.153239 20 6 0 -2.257884 -0.853127 0.847179 21 1 0 -1.908077 -1.231582 1.797174 22 1 0 -3.661289 -2.452657 0.569134 23 1 0 -4.497857 -1.589622 -1.600213 24 1 0 -3.559663 0.515365 -2.523781 25 1 0 -1.800339 1.727950 -1.299881 26 8 0 -0.345594 0.459533 2.302025 27 1 0 0.150534 1.068993 2.860954 28 1 0 -1.035596 2.112909 1.273400 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9415823 0.3368822 0.3149926 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1009.1404255776 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.21D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632218/Gau-10699.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.009670 -0.000005 0.002641 Ang= -1.15 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Inv3: Mode=1 IEnd= 14087667. Iteration 1 A*A^-1 deviation from unit magnitude is 9.66D-15 for 172. Iteration 1 A*A^-1 deviation from orthogonality is 3.67D-15 for 887 358. Iteration 1 A^-1*A deviation from unit magnitude is 9.44D-15 for 172. Iteration 1 A^-1*A deviation from orthogonality is 6.30D-15 for 1268 1243. Error on total polarization charges = 0.01773 SCF Done: E(RB3LYP) = -691.368662851 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000463770 0.001767009 -0.001260000 2 6 -0.002951414 -0.002075340 0.000190834 3 6 0.000990368 0.000473961 0.000757648 4 6 -0.000303410 -0.000099622 0.000064904 5 6 -0.000291760 -0.000065905 -0.000151940 6 6 -0.000112019 0.000151718 0.000182704 7 6 0.000321635 -0.000074200 0.000059382 8 6 -0.000313215 0.000118159 -0.000942698 9 1 -0.000129400 -0.000003188 0.000206843 10 1 -0.000086816 -0.000057302 -0.000028015 11 1 0.000018559 0.000039006 -0.000037573 12 1 -0.000011332 -0.000011873 -0.000068958 13 1 0.000174651 0.000230972 -0.000979039 14 8 0.001325956 0.000616328 0.000510222 15 6 -0.000445673 0.000439884 0.000560710 16 6 0.000113718 -0.000537783 0.000155124 17 6 0.000192193 0.000132367 -0.000168153 18 6 -0.000132708 0.000259641 0.000127966 19 6 -0.000123208 -0.000399554 0.000261662 20 6 0.000395097 0.000047233 -0.000586489 21 1 0.000091065 -0.000420201 0.000381709 22 1 -0.000006236 -0.000007289 -0.000027874 23 1 -0.000053403 0.000009587 -0.000027755 24 1 -0.000007358 0.000008918 0.000046965 25 1 -0.000106288 0.000193330 -0.000016133 26 8 0.000784964 -0.000728550 0.000467235 27 1 -0.000126052 0.000048242 0.000266685 28 1 0.000328319 -0.000055549 0.000054032 ------------------------------------------------------------------- Cartesian Forces: Max 0.002951414 RMS 0.000583474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003338618 RMS 0.000506232 Search for a local minimum. Step number 13 out of a maximum of 152 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 12 13 DE= -8.12D-05 DEPred=-6.07D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 2.0980D+00 5.1492D-01 Trust test= 1.34D+00 RLast= 1.72D-01 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 -1 1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00089 0.00475 0.00863 0.01260 0.01626 Eigenvalues --- 0.01823 0.02078 0.02166 0.02167 0.02172 Eigenvalues --- 0.02179 0.02185 0.02189 0.02190 0.02195 Eigenvalues --- 0.02197 0.02198 0.02206 0.02211 0.02222 Eigenvalues --- 0.02231 0.02380 0.04151 0.06351 0.06702 Eigenvalues --- 0.07981 0.15783 0.15991 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16008 0.16031 Eigenvalues --- 0.16063 0.16348 0.18278 0.20724 0.21893 Eigenvalues --- 0.21997 0.22006 0.22038 0.22667 0.23737 Eigenvalues --- 0.24570 0.24936 0.26857 0.28857 0.31814 Eigenvalues --- 0.33708 0.34614 0.35420 0.35553 0.35572 Eigenvalues --- 0.35574 0.35596 0.35623 0.35651 0.35672 Eigenvalues --- 0.35855 0.36753 0.39117 0.41002 0.42468 Eigenvalues --- 0.42635 0.42659 0.45074 0.46057 0.46575 Eigenvalues --- 0.46879 0.46950 0.47035 0.47187 0.47795 Eigenvalues --- 0.49331 0.54327 0.95168 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 RFO step: Lambda=-2.36156351D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.68400 -2.00000 0.04961 0.26639 Iteration 1 RMS(Cart)= 0.05009916 RMS(Int)= 0.00065782 Iteration 2 RMS(Cart)= 0.00121928 RMS(Int)= 0.00002894 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00002894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92719 -0.00037 -0.00130 -0.00076 -0.00206 2.92513 R2 2.88086 -0.00061 -0.00028 -0.00288 -0.00315 2.87770 R3 2.68125 0.00073 0.00351 0.00174 0.00525 2.68650 R4 2.06873 -0.00033 0.00061 -0.00047 0.00014 2.06887 R5 2.81561 -0.00051 -0.00100 0.00058 -0.00042 2.81518 R6 2.30883 -0.00067 -0.00099 -0.00102 -0.00201 2.30681 R7 2.64676 -0.00024 -0.00042 -0.00001 -0.00043 2.64633 R8 2.65220 -0.00072 -0.00070 -0.00148 -0.00218 2.65001 R9 2.62777 -0.00031 -0.00026 -0.00018 -0.00044 2.62734 R10 2.03749 0.00095 0.00182 0.00075 0.00257 2.04006 R11 2.62902 0.00024 0.00027 0.00029 0.00056 2.62958 R12 2.04671 0.00002 -0.00007 0.00010 0.00003 2.04675 R13 2.63563 0.00001 0.00007 -0.00039 -0.00032 2.63531 R14 2.04755 -0.00002 0.00001 -0.00005 -0.00004 2.04751 R15 2.61867 0.00017 -0.00003 0.00070 0.00067 2.61934 R16 2.04700 -0.00002 -0.00009 0.00000 -0.00009 2.04691 R17 2.04436 0.00018 0.00066 0.00016 0.00082 2.04518 R18 2.64304 -0.00027 -0.00040 -0.00135 -0.00176 2.64128 R19 2.63308 0.00023 0.00160 0.00026 0.00186 2.63494 R20 2.62565 0.00016 0.00054 0.00019 0.00073 2.62638 R21 2.04741 0.00012 -0.00028 0.00067 0.00039 2.04780 R22 2.63316 -0.00007 -0.00068 -0.00008 -0.00077 2.63240 R23 2.04753 0.00001 0.00004 -0.00001 0.00003 2.04756 R24 2.62648 0.00034 0.00053 0.00056 0.00109 2.62756 R25 2.04733 -0.00000 0.00005 -0.00003 0.00002 2.04735 R26 2.63443 -0.00033 -0.00061 -0.00048 -0.00109 2.63334 R27 2.04782 0.00001 -0.00001 0.00003 0.00002 2.04784 R28 2.04238 0.00039 0.00010 0.00020 0.00031 2.04268 R29 1.82237 0.00013 0.00003 0.00039 0.00042 1.82279 A1 1.93280 0.00040 0.01396 -0.00568 0.00828 1.94108 A2 1.99348 -0.00139 -0.01222 -0.00213 -0.01433 1.97915 A3 1.81270 0.00041 0.00288 0.00347 0.00631 1.81901 A4 1.91578 0.00031 -0.00084 0.00319 0.00240 1.91818 A5 1.88634 0.00011 -0.00150 0.00086 -0.00069 1.88565 A6 1.91773 0.00024 -0.00185 0.00043 -0.00140 1.91633 A7 2.13865 -0.00334 -0.00848 -0.00704 -0.01535 2.12331 A8 2.03325 0.00284 0.00744 0.00722 0.01484 2.04808 A9 2.11127 0.00051 0.00048 -0.00013 0.00053 2.11179 A10 2.15273 -0.00153 -0.00396 -0.00159 -0.00554 2.14719 A11 2.05536 0.00073 0.00256 0.00017 0.00275 2.05811 A12 2.07485 0.00081 0.00131 0.00145 0.00278 2.07762 A13 2.10023 -0.00037 -0.00071 -0.00090 -0.00162 2.09861 A14 2.09791 0.00009 0.00210 -0.00051 0.00157 2.09948 A15 2.08501 0.00028 -0.00134 0.00143 0.00008 2.08509 A16 2.09801 -0.00003 -0.00018 0.00007 -0.00010 2.09791 A17 2.08953 -0.00005 -0.00029 0.00014 -0.00016 2.08938 A18 2.09563 0.00009 0.00047 -0.00021 0.00026 2.09589 A19 2.09365 0.00005 0.00034 0.00013 0.00048 2.09413 A20 2.09521 -0.00006 -0.00009 -0.00016 -0.00025 2.09496 A21 2.09433 0.00001 -0.00025 0.00002 -0.00023 2.09409 A22 2.09323 -0.00003 -0.00019 0.00002 -0.00016 2.09307 A23 2.09550 0.00009 -0.00012 0.00033 0.00021 2.09571 A24 2.09445 -0.00006 0.00030 -0.00035 -0.00004 2.09440 A25 2.10634 -0.00043 -0.00067 -0.00077 -0.00144 2.10490 A26 2.07149 0.00037 0.00042 0.00142 0.00185 2.07334 A27 2.10535 0.00006 0.00025 -0.00066 -0.00041 2.10494 A28 2.08466 0.00067 0.00429 -0.00148 0.00282 2.08748 A29 2.12191 -0.00097 -0.00347 -0.00020 -0.00366 2.11825 A30 2.07640 0.00030 -0.00093 0.00177 0.00085 2.07725 A31 2.10461 -0.00017 0.00030 -0.00081 -0.00051 2.10410 A32 2.08969 0.00027 0.00018 0.00112 0.00130 2.09099 A33 2.08889 -0.00010 -0.00049 -0.00031 -0.00080 2.08809 A34 2.09795 -0.00001 0.00034 -0.00015 0.00019 2.09814 A35 2.08875 -0.00003 -0.00017 -0.00019 -0.00036 2.08839 A36 2.09648 0.00004 -0.00018 0.00034 0.00016 2.09665 A37 2.08499 0.00005 -0.00015 0.00037 0.00021 2.08520 A38 2.09861 -0.00006 -0.00016 -0.00031 -0.00047 2.09814 A39 2.09958 0.00000 0.00032 -0.00005 0.00026 2.09985 A40 2.10129 -0.00001 -0.00014 -0.00000 -0.00015 2.10114 A41 2.09632 0.00001 -0.00007 -0.00014 -0.00021 2.09611 A42 2.08558 0.00001 0.00021 0.00015 0.00035 2.08593 A43 2.10112 -0.00016 0.00058 -0.00117 -0.00059 2.10053 A44 2.09157 -0.00024 -0.00056 -0.00092 -0.00148 2.09009 A45 2.09043 0.00040 -0.00001 0.00211 0.00211 2.09254 A46 1.89792 -0.00037 -0.00168 -0.00079 -0.00247 1.89545 D1 -1.45561 0.00084 0.01205 0.01401 0.02611 -1.42950 D2 1.69294 0.00007 0.01007 0.00530 0.01544 1.70838 D3 0.71786 0.00051 0.01286 0.01207 0.02492 0.74278 D4 -2.41677 -0.00026 0.01088 0.00336 0.01425 -2.40252 D5 2.80648 0.00031 0.00593 0.01373 0.01961 2.82609 D6 -0.32815 -0.00046 0.00395 0.00503 0.00894 -0.31921 D7 -0.95857 -0.00074 -0.01100 0.01228 0.00129 -0.95728 D8 2.20576 -0.00081 -0.00644 0.00723 0.00080 2.20656 D9 3.10758 0.00055 -0.00480 0.01683 0.01203 3.11961 D10 -0.01128 0.00047 -0.00024 0.01179 0.01154 0.00026 D11 1.01621 0.00002 -0.00120 0.01394 0.01274 1.02895 D12 -2.10264 -0.00005 0.00336 0.00889 0.01225 -2.09040 D13 1.21440 -0.00008 -0.01664 -0.00058 -0.01720 1.19720 D14 -2.88627 -0.00035 -0.00791 -0.00718 -0.01508 -2.90135 D15 -0.81416 0.00011 -0.01136 -0.00392 -0.01532 -0.82947 D16 0.17216 -0.00016 0.03572 -0.00200 0.03369 0.20585 D17 -2.99387 -0.00019 0.03373 -0.00049 0.03324 -2.96063 D18 -2.97670 0.00065 0.03768 0.00711 0.04480 -2.93190 D19 0.14045 0.00063 0.03570 0.00863 0.04435 0.18481 D20 3.11022 0.00000 -0.00911 0.00215 -0.00695 3.10327 D21 -0.04043 0.00016 -0.00328 0.00472 0.00144 -0.03899 D22 -0.00667 0.00003 -0.00714 0.00064 -0.00650 -0.01317 D23 3.12586 0.00019 -0.00132 0.00321 0.00189 3.12775 D24 -3.12120 0.00002 0.00531 -0.00122 0.00410 -3.11710 D25 0.02006 0.00007 0.00516 0.00106 0.00623 0.02629 D26 -0.00292 -0.00004 0.00337 0.00019 0.00355 0.00063 D27 3.13834 0.00001 0.00322 0.00246 0.00568 -3.13917 D28 0.01146 -0.00002 0.00524 -0.00112 0.00411 0.01557 D29 -3.13537 0.00004 0.00617 -0.00062 0.00554 -3.12983 D30 -3.12114 -0.00018 -0.00055 -0.00367 -0.00422 -3.12536 D31 0.01522 -0.00012 0.00037 -0.00316 -0.00279 0.01243 D32 -0.00660 0.00002 0.00053 0.00078 0.00129 -0.00531 D33 3.13386 0.00003 -0.00174 0.00134 -0.00041 3.13345 D34 3.14024 -0.00004 -0.00040 0.00027 -0.00014 3.14010 D35 -0.00248 -0.00003 -0.00267 0.00083 -0.00184 -0.00432 D36 -0.00297 -0.00003 -0.00428 0.00004 -0.00425 -0.00722 D37 -3.14133 -0.00004 -0.00450 -0.00145 -0.00594 3.13591 D38 3.13976 -0.00004 -0.00202 -0.00052 -0.00255 3.13720 D39 0.00140 -0.00005 -0.00223 -0.00201 -0.00424 -0.00285 D40 0.00774 0.00004 0.00231 -0.00052 0.00179 0.00953 D41 -3.13352 -0.00002 0.00246 -0.00284 -0.00037 -3.13389 D42 -3.13709 0.00005 0.00252 0.00097 0.00349 -3.13360 D43 0.00484 -0.00001 0.00267 -0.00135 0.00132 0.00617 D44 -3.12463 -0.00002 0.00495 -0.00409 0.00086 -3.12377 D45 0.01476 -0.00005 0.00279 -0.00274 0.00006 0.01482 D46 -0.00519 0.00004 0.00048 0.00081 0.00128 -0.00390 D47 3.13421 0.00001 -0.00168 0.00216 0.00048 3.13469 D48 3.12420 0.00004 -0.00465 0.00336 -0.00129 3.12291 D49 -0.00468 -0.00009 -0.00600 0.00054 -0.00546 -0.01014 D50 0.00525 -0.00004 -0.00018 -0.00162 -0.00180 0.00344 D51 -3.12363 -0.00017 -0.00154 -0.00444 -0.00598 -3.12961 D52 0.00060 -0.00000 -0.00039 0.00083 0.00044 0.00104 D53 3.13942 -0.00001 -0.00116 0.00108 -0.00007 3.13935 D54 -3.13880 0.00003 0.00176 -0.00052 0.00124 -3.13756 D55 0.00002 0.00002 0.00100 -0.00027 0.00073 0.00075 D56 0.00396 -0.00003 0.00001 -0.00166 -0.00164 0.00232 D57 -3.14043 -0.00002 0.00014 -0.00129 -0.00114 -3.14158 D58 -3.13485 -0.00002 0.00078 -0.00191 -0.00113 -3.13598 D59 0.00394 -0.00002 0.00091 -0.00154 -0.00063 0.00331 D60 -0.00390 0.00003 0.00028 0.00084 0.00112 -0.00278 D61 3.13558 0.00004 0.00058 0.00107 0.00166 3.13724 D62 3.14050 0.00002 0.00015 0.00048 0.00062 3.14112 D63 -0.00321 0.00003 0.00045 0.00071 0.00116 -0.00205 D64 -0.00074 0.00001 -0.00019 0.00081 0.00061 -0.00012 D65 3.12815 0.00013 0.00116 0.00361 0.00477 3.13292 D66 -3.14023 -0.00000 -0.00050 0.00058 0.00008 -3.14015 D67 -0.01134 0.00012 0.00085 0.00338 0.00423 -0.00711 Item Value Threshold Converged? Maximum Force 0.003339 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.242089 0.001800 NO RMS Displacement 0.050455 0.001200 NO Predicted change in Energy=-1.120861D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.311734 0.019499 0.016594 2 6 0 0.263291 0.370431 1.523422 3 6 0 1.413008 0.091029 2.428620 4 6 0 2.681497 -0.273960 1.960883 5 6 0 3.725992 -0.477247 2.855708 6 6 0 3.513004 -0.337386 4.223696 7 6 0 2.250320 0.013886 4.700132 8 6 0 1.211061 0.231646 3.809186 9 1 0 0.228585 0.511642 4.166447 10 1 0 2.081575 0.118005 5.765009 11 1 0 4.327081 -0.503845 4.919061 12 1 0 4.706354 -0.748661 2.483807 13 1 0 2.856224 -0.400359 0.903091 14 8 0 -0.756749 0.891673 1.945283 15 6 0 1.042998 1.094429 -0.776338 16 6 0 0.623267 2.424577 -0.686253 17 6 0 1.262885 3.418382 -1.417578 18 6 0 2.331552 3.097318 -2.251443 19 6 0 2.750737 1.775083 -2.347972 20 6 0 2.110893 0.777483 -1.615000 21 1 0 2.438148 -0.249030 -1.702223 22 1 0 3.578409 1.513355 -2.996659 23 1 0 2.830161 3.872030 -2.821521 24 1 0 0.924089 4.444517 -1.338307 25 1 0 -0.209504 2.684237 -0.043320 26 8 0 0.887219 -1.253143 -0.248434 27 1 0 0.289869 -1.935424 0.080312 28 1 0 -0.737939 0.023834 -0.294461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547912 0.000000 3 C 2.652506 1.489730 0.000000 4 C 3.079311 2.540538 1.400379 0.000000 5 C 4.468163 3.805764 2.419760 1.390326 0.000000 6 C 5.298604 4.284054 2.795679 2.411586 1.391516 7 C 5.068893 3.763894 2.422150 2.787876 2.412617 8 C 3.903530 2.478356 1.402326 2.415376 2.781461 9 H 4.179761 2.647022 2.144718 3.390938 3.863650 10 H 6.015506 4.621789 3.402823 3.871035 3.394476 11 H 6.358544 5.367412 3.879174 3.392876 2.149289 12 H 5.098029 4.681401 3.399156 2.144490 1.083091 13 H 2.727010 2.775288 2.156750 1.079551 2.138953 14 O 2.371115 1.220714 2.362729 3.630493 4.774703 15 C 1.522815 2.533972 3.378679 3.471246 4.781253 16 C 2.524965 3.038382 3.971344 4.304154 5.531092 17 C 3.809717 4.351858 5.087931 5.201908 6.285204 18 C 4.323960 5.095412 5.637773 5.406632 6.387877 19 C 3.823871 4.811251 5.238453 4.771751 5.753469 20 C 2.544329 3.664562 4.160423 3.770684 4.916311 21 H 2.747377 3.939355 4.269709 3.671266 4.741873 22 H 4.688547 5.720788 6.012123 5.345669 6.183404 23 H 5.407344 6.142357 6.623312 6.331092 7.207611 24 H 4.668140 5.022383 5.777685 6.019732 7.047283 25 H 2.715899 2.834063 3.932907 4.596264 5.821295 26 O 1.421633 2.482891 3.041359 3.009869 4.277422 27 H 1.956083 2.720338 3.298864 3.466539 4.651456 28 H 1.094800 2.104113 3.470772 4.107043 5.486468 6 7 8 9 10 6 C 0.000000 7 C 1.394545 0.000000 8 C 2.407189 1.386097 0.000000 9 H 3.392865 2.149417 1.082262 0.000000 10 H 2.152212 1.083179 2.143817 2.478693 0.000000 11 H 1.083495 2.151490 3.388561 4.288975 2.478835 12 H 2.149522 3.394950 3.864545 4.946722 4.290322 13 H 3.385520 3.867330 3.398732 4.287857 4.950457 14 O 4.993250 4.171591 2.789632 2.459447 4.821302 15 C 5.757722 5.711123 4.669012 5.043217 6.694868 16 C 6.331400 6.121428 5.036211 5.231042 7.004693 17 C 7.140924 7.070501 6.121848 6.379674 7.946841 18 C 7.424315 7.605166 6.796970 7.231702 8.555834 19 C 6.944811 7.282033 6.531722 7.098957 8.307475 20 C 6.107308 6.362658 5.525344 6.085958 7.409473 21 H 6.023259 6.410504 5.666783 6.316810 7.484746 22 H 7.454063 7.953165 7.318924 7.970875 8.997463 23 H 8.235322 8.473297 7.735642 8.178759 9.401148 24 H 7.778494 7.606059 6.657877 6.800997 8.397356 25 H 6.418310 5.973429 4.782783 4.757545 6.750650 26 O 5.266242 5.286938 4.332868 4.799941 6.282358 27 H 5.487254 5.383857 4.410135 4.763233 6.304170 28 H 6.214076 5.820289 4.547715 4.590406 6.683989 11 12 13 14 15 11 H 0.000000 12 H 2.476741 0.000000 13 H 4.278101 2.458244 0.000000 14 O 6.052781 5.729416 3.976064 0.000000 15 C 6.765888 5.238865 2.888366 3.269162 0.000000 16 C 7.328945 6.065503 3.936035 3.343534 1.397707 17 C 8.057676 6.666523 4.744155 4.666049 2.420805 18 C 8.268412 6.546284 4.739210 5.658179 2.801406 19 C 7.777412 5.791357 3.913194 5.613815 2.418615 20 C 7.017638 5.085838 2.878126 4.572966 1.394348 21 H 6.890167 4.787196 2.642982 4.981252 2.146762 22 H 8.202941 6.035270 4.403624 6.603248 3.396120 23 H 9.016965 7.281304 5.668043 6.668649 3.884816 24 H 8.673021 7.475506 5.677133 5.121512 3.398977 25 H 7.441081 6.506675 4.450742 2.732637 2.152572 26 O 6.252767 4.722863 2.435206 3.480698 2.411232 27 H 6.462352 5.166288 3.101543 3.544856 3.237447 28 H 7.287914 6.160832 3.812096 2.402073 2.133100 16 17 18 19 20 16 C 0.000000 17 C 1.389818 0.000000 18 C 2.412600 1.393005 0.000000 19 C 2.776560 2.404115 1.390446 0.000000 20 C 2.405934 2.780726 2.415654 1.393505 0.000000 21 H 3.387353 3.861628 3.392794 2.147496 1.080941 22 H 3.860203 3.388846 2.149172 1.083668 2.145716 23 H 3.394830 2.152489 1.083410 2.151219 3.398420 24 H 2.143788 1.083522 2.151677 3.388502 3.864220 25 H 1.083648 2.143707 3.391667 3.860182 3.389708 26 O 3.713082 4.830234 5.002465 4.129275 2.736480 27 H 4.439413 5.643906 5.910504 5.071519 3.681043 28 H 2.787463 4.097272 4.764227 4.410742 3.229187 21 22 23 24 25 21 H 0.000000 22 H 2.466122 0.000000 23 H 4.288314 2.480705 0.000000 24 H 4.945118 4.288037 2.482091 0.000000 25 H 4.285565 4.943830 4.285885 2.461831 0.000000 26 O 2.350984 4.738012 6.055014 5.801079 4.092411 27 H 3.261359 5.672418 6.971388 6.566458 4.648217 28 H 3.484792 5.305790 5.824601 4.836775 2.723978 26 27 28 26 O 0.000000 27 H 0.964577 0.000000 28 H 2.067348 2.244000 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.637591 1.170041 1.022874 2 6 0 0.596329 1.385552 0.113464 3 6 0 1.652316 0.344750 -0.031170 4 6 0 1.499754 -0.967145 0.434360 5 6 0 2.505456 -1.904724 0.228170 6 6 0 3.678401 -1.540689 -0.426045 7 6 0 3.844903 -0.233560 -0.882602 8 6 0 2.837600 0.699215 -0.691454 9 1 0 2.952243 1.714756 -1.047580 10 1 0 4.759514 0.052758 -1.387366 11 1 0 4.463511 -2.271647 -0.578572 12 1 0 2.373846 -2.919820 0.582212 13 1 0 0.600990 -1.258562 0.956594 14 8 0 0.671319 2.445053 -0.488180 15 6 0 -1.708705 0.352243 0.313730 16 6 0 -2.192503 0.776206 -0.927149 17 6 0 -3.184944 0.056555 -1.581945 18 6 0 -3.710006 -1.097746 -1.005435 19 6 0 -3.235262 -1.521904 0.230707 20 6 0 -2.239847 -0.801834 0.888358 21 1 0 -1.882315 -1.134310 1.852757 22 1 0 -3.639402 -2.416186 0.690345 23 1 0 -4.483637 -1.658742 -1.515883 24 1 0 -3.550790 0.399612 -2.542407 25 1 0 -1.793337 1.674918 -1.382424 26 8 0 -0.320100 0.571630 2.272732 27 1 0 0.186474 1.203587 2.796586 28 1 0 -1.032256 2.178414 1.184151 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9369471 0.3418125 0.3169362 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1010.7429157845 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.15D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632218/Gau-10699.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999797 0.019788 0.000091 0.003915 Ang= 2.31 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Inv3: Mode=1 IEnd= 13700307. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 179. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 1241 703. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 179. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-13 for 1283 1273. Error on total polarization charges = 0.01772 SCF Done: E(RB3LYP) = -691.368790113 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000835195 -0.000003105 -0.000719472 2 6 -0.000193927 -0.000381581 0.000140318 3 6 0.000417651 -0.000240953 0.000230180 4 6 0.000366745 0.000111409 -0.000061673 5 6 -0.000167671 0.000010914 -0.000159868 6 6 -0.000105450 -0.000041291 0.000179068 7 6 0.000233846 -0.000106213 0.000080315 8 6 -0.000231329 0.000127996 -0.000317993 9 1 0.000105901 0.000014475 0.000007844 10 1 -0.000034441 0.000060553 -0.000004296 11 1 0.000030475 0.000019051 -0.000023775 12 1 0.000000228 -0.000066036 -0.000002606 13 1 0.000038448 0.000241485 0.000342471 14 8 -0.000056629 0.000173349 -0.000253500 15 6 0.000666961 -0.000283939 0.000044411 16 6 -0.000154445 -0.000208898 0.000190004 17 6 -0.000006108 0.000104226 -0.000092136 18 6 -0.000009091 0.000065515 0.000090624 19 6 -0.000067315 -0.000101399 0.000092615 20 6 -0.000059107 0.000343350 -0.000166579 21 1 -0.000004686 -0.000273581 0.000071621 22 1 -0.000009991 -0.000001020 -0.000030399 23 1 -0.000007280 -0.000037364 -0.000020654 24 1 0.000013306 -0.000005662 0.000044272 25 1 -0.000063705 0.000109705 -0.000004187 26 8 -0.000008127 0.000268176 0.000042876 27 1 0.000000172 0.000106745 0.000044012 28 1 0.000140763 -0.000005908 0.000256506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835195 RMS 0.000207108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000719734 RMS 0.000152257 Search for a local minimum. Step number 14 out of a maximum of 152 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 12 13 14 DE= -1.27D-04 DEPred=-1.12D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 2.0980D+00 3.1768D-01 Trust test= 1.14D+00 RLast= 1.06D-01 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 1 -1 1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00081 0.00450 0.00851 0.01261 0.01628 Eigenvalues --- 0.01825 0.02120 0.02166 0.02167 0.02172 Eigenvalues --- 0.02180 0.02185 0.02189 0.02190 0.02194 Eigenvalues --- 0.02196 0.02198 0.02205 0.02211 0.02220 Eigenvalues --- 0.02260 0.02365 0.03859 0.06058 0.06769 Eigenvalues --- 0.08211 0.15633 0.15987 0.15995 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16014 Eigenvalues --- 0.16067 0.16296 0.18402 0.20806 0.21949 Eigenvalues --- 0.22000 0.22012 0.22026 0.22769 0.23805 Eigenvalues --- 0.24566 0.25463 0.26877 0.29227 0.32095 Eigenvalues --- 0.33798 0.34751 0.35447 0.35552 0.35572 Eigenvalues --- 0.35574 0.35590 0.35623 0.35634 0.35656 Eigenvalues --- 0.35846 0.37914 0.39830 0.40911 0.42468 Eigenvalues --- 0.42633 0.42824 0.44896 0.46149 0.46506 Eigenvalues --- 0.46857 0.46975 0.47050 0.47110 0.47807 Eigenvalues --- 0.49187 0.54327 0.95167 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 RFO step: Lambda=-5.77174770D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.46637 -0.14669 -0.02715 -0.26492 -0.02761 Iteration 1 RMS(Cart)= 0.08191286 RMS(Int)= 0.00180367 Iteration 2 RMS(Cart)= 0.00322153 RMS(Int)= 0.00001523 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00001506 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92513 0.00012 -0.00215 0.00103 -0.00112 2.92401 R2 2.87770 -0.00018 0.00118 0.00010 0.00129 2.87899 R3 2.68650 -0.00036 0.00106 -0.00215 -0.00109 2.68540 R4 2.06887 -0.00021 0.00109 -0.00123 -0.00014 2.06874 R5 2.81518 0.00064 -0.00083 0.00065 -0.00019 2.81499 R6 2.30681 0.00003 -0.00081 0.00105 0.00024 2.30706 R7 2.64633 0.00012 0.00003 -0.00030 -0.00027 2.64606 R8 2.65001 -0.00014 -0.00039 -0.00018 -0.00057 2.64945 R9 2.62734 -0.00013 -0.00012 -0.00036 -0.00048 2.62685 R10 2.04006 -0.00036 0.00078 -0.00117 -0.00039 2.03967 R11 2.62958 0.00007 0.00009 0.00019 0.00027 2.62985 R12 2.04675 0.00002 -0.00008 0.00009 0.00001 2.04675 R13 2.63531 -0.00013 0.00004 -0.00013 -0.00009 2.63521 R14 2.04751 0.00000 -0.00001 0.00000 -0.00001 2.04750 R15 2.61934 0.00016 -0.00009 0.00037 0.00028 2.61963 R16 2.04691 0.00001 -0.00007 0.00006 -0.00001 2.04690 R17 2.04518 -0.00009 0.00036 -0.00048 -0.00012 2.04506 R18 2.64128 0.00003 -0.00071 0.00081 0.00011 2.64139 R19 2.63494 -0.00014 0.00106 -0.00114 -0.00008 2.63486 R20 2.62638 0.00006 0.00021 -0.00004 0.00017 2.62654 R21 2.04780 0.00007 -0.00021 0.00015 -0.00006 2.04774 R22 2.63240 0.00000 -0.00033 0.00025 -0.00009 2.63231 R23 2.04756 -0.00001 0.00004 -0.00003 0.00001 2.04758 R24 2.62756 0.00008 0.00009 -0.00005 0.00004 2.62760 R25 2.04735 -0.00002 0.00004 -0.00008 -0.00005 2.04730 R26 2.63334 -0.00012 -0.00005 -0.00010 -0.00014 2.63320 R27 2.04784 0.00001 0.00001 0.00004 0.00005 2.04789 R28 2.04268 0.00025 -0.00035 0.00089 0.00054 2.04323 R29 1.82279 -0.00006 -0.00010 -0.00010 -0.00020 1.82259 A1 1.94108 -0.00014 0.00588 -0.00149 0.00439 1.94547 A2 1.97915 0.00008 -0.00567 0.00193 -0.00374 1.97541 A3 1.81901 -0.00013 0.00459 -0.00597 -0.00139 1.81763 A4 1.91818 -0.00009 0.00038 -0.00167 -0.00127 1.91691 A5 1.88565 0.00024 -0.00320 0.00392 0.00069 1.88634 A6 1.91633 0.00005 -0.00188 0.00342 0.00154 1.91787 A7 2.12331 0.00072 -0.00686 0.00610 -0.00083 2.12248 A8 2.04808 -0.00065 0.00599 -0.00612 -0.00019 2.04789 A9 2.11179 -0.00007 0.00107 0.00001 0.00102 2.11281 A10 2.14719 0.00058 -0.00295 0.00143 -0.00154 2.14566 A11 2.05811 -0.00046 0.00253 -0.00149 0.00102 2.05912 A12 2.07762 -0.00012 0.00034 -0.00002 0.00029 2.07792 A13 2.09861 0.00004 -0.00007 0.00024 0.00015 2.09875 A14 2.09948 0.00002 0.00244 -0.00095 0.00147 2.10096 A15 2.08509 -0.00007 -0.00232 0.00071 -0.00163 2.08346 A16 2.09791 0.00007 -0.00038 0.00012 -0.00027 2.09764 A17 2.08938 -0.00003 0.00021 -0.00012 0.00010 2.08948 A18 2.09589 -0.00003 0.00016 0.00000 0.00017 2.09606 A19 2.09413 -0.00007 0.00041 -0.00029 0.00011 2.09424 A20 2.09496 0.00000 -0.00010 -0.00018 -0.00027 2.09469 A21 2.09409 0.00007 -0.00031 0.00047 0.00017 2.09426 A22 2.09307 -0.00001 -0.00024 0.00015 -0.00010 2.09297 A23 2.09571 0.00005 -0.00025 0.00039 0.00015 2.09586 A24 2.09440 -0.00004 0.00049 -0.00055 -0.00005 2.09435 A25 2.10490 0.00009 -0.00010 -0.00011 -0.00022 2.10468 A26 2.07334 -0.00000 -0.00018 0.00035 0.00018 2.07352 A27 2.10494 -0.00009 0.00028 -0.00024 0.00004 2.10498 A28 2.08748 -0.00031 0.00375 -0.00243 0.00130 2.08878 A29 2.11825 0.00016 -0.00352 0.00199 -0.00155 2.11670 A30 2.07725 0.00015 -0.00028 0.00036 0.00008 2.07733 A31 2.10410 -0.00009 -0.00010 -0.00012 -0.00022 2.10388 A32 2.09099 0.00015 0.00009 0.00079 0.00088 2.09187 A33 2.08809 -0.00006 0.00001 -0.00067 -0.00066 2.08743 A34 2.09814 -0.00006 0.00055 -0.00037 0.00018 2.09832 A35 2.08839 0.00001 -0.00031 0.00004 -0.00027 2.08812 A36 2.09665 0.00005 -0.00023 0.00033 0.00010 2.09674 A37 2.08520 0.00004 -0.00024 0.00009 -0.00015 2.08505 A38 2.09814 0.00001 -0.00017 0.00031 0.00014 2.09828 A39 2.09985 -0.00005 0.00041 -0.00040 0.00001 2.09985 A40 2.10114 0.00001 -0.00014 0.00025 0.00012 2.10126 A41 2.09611 -0.00001 -0.00001 0.00007 0.00006 2.09617 A42 2.08593 0.00000 0.00015 -0.00032 -0.00018 2.08575 A43 2.10053 -0.00006 0.00021 -0.00022 -0.00001 2.10052 A44 2.09009 -0.00010 -0.00058 -0.00033 -0.00091 2.08917 A45 2.09254 0.00016 0.00040 0.00054 0.00093 2.09347 A46 1.89545 -0.00016 -0.00032 -0.00068 -0.00100 1.89444 D1 -1.42950 0.00025 -0.03336 0.00578 -0.02756 -1.45706 D2 1.70838 0.00013 -0.02459 0.00540 -0.01916 1.68922 D3 0.74278 0.00008 -0.03251 0.00386 -0.02866 0.71411 D4 -2.40252 -0.00004 -0.02374 0.00347 -0.02027 -2.42279 D5 2.82609 0.00010 -0.03487 0.00522 -0.02967 2.79642 D6 -0.31921 -0.00002 -0.02609 0.00484 -0.02127 -0.34049 D7 -0.95728 0.00004 0.03469 0.00836 0.04306 -0.91422 D8 2.20656 0.00007 0.03871 0.01207 0.05080 2.25735 D9 3.11961 0.00010 0.03745 0.00821 0.04566 -3.11792 D10 0.00026 0.00013 0.04147 0.01191 0.05339 0.05365 D11 1.02895 -0.00005 0.04147 0.00266 0.04412 1.07307 D12 -2.09040 -0.00002 0.04549 0.00637 0.05185 -2.03854 D13 1.19720 0.00002 -0.00168 0.00117 -0.00051 1.19670 D14 -2.90135 -0.00018 0.00217 -0.00067 0.00150 -2.89985 D15 -0.82947 0.00009 -0.00269 0.00520 0.00250 -0.82697 D16 0.20585 0.00014 0.11390 0.00016 0.11405 0.31990 D17 -2.96063 0.00005 0.10879 -0.00374 0.10504 -2.85559 D18 -2.93190 0.00026 0.10477 0.00057 0.10535 -2.82655 D19 0.18481 0.00017 0.09966 -0.00333 0.09633 0.28114 D20 3.10327 0.00004 -0.01174 0.00402 -0.00771 3.09556 D21 -0.03899 0.00006 -0.00563 0.00388 -0.00171 -0.04071 D22 -0.01317 0.00014 -0.00659 0.00798 0.00139 -0.01178 D23 3.12775 0.00015 -0.00047 0.00784 0.00738 3.13514 D24 -3.11710 -0.00003 0.00534 -0.00146 0.00391 -3.11318 D25 0.02629 -0.00001 0.00791 -0.00194 0.00599 0.03228 D26 0.00063 -0.00010 0.00041 -0.00518 -0.00477 -0.00414 D27 -3.13917 -0.00009 0.00297 -0.00566 -0.00269 3.14132 D28 0.01557 -0.00007 0.00738 -0.00503 0.00236 0.01792 D29 -3.12983 -0.00006 0.00690 -0.00424 0.00265 -3.12718 D30 -3.12536 -0.00009 0.00128 -0.00489 -0.00358 -3.12894 D31 0.01243 -0.00008 0.00079 -0.00411 -0.00329 0.00914 D32 -0.00531 -0.00002 -0.00194 -0.00084 -0.00278 -0.00809 D33 3.13345 0.00003 -0.00354 0.00226 -0.00128 3.13217 D34 3.14010 -0.00004 -0.00146 -0.00162 -0.00307 3.13703 D35 -0.00432 0.00002 -0.00306 0.00148 -0.00158 -0.00590 D36 -0.00722 0.00006 -0.00423 0.00365 -0.00058 -0.00781 D37 3.13591 0.00007 -0.00460 0.00464 0.00005 3.13596 D38 3.13720 -0.00000 -0.00263 0.00055 -0.00208 3.13513 D39 -0.00285 0.00001 -0.00300 0.00155 -0.00145 -0.00429 D40 0.00953 0.00001 0.00498 -0.00060 0.00438 0.01391 D41 -3.13389 -0.00001 0.00238 -0.00012 0.00227 -3.13162 D42 -3.13360 -0.00000 0.00535 -0.00159 0.00375 -3.12985 D43 0.00617 -0.00002 0.00274 -0.00111 0.00164 0.00780 D44 -3.12377 -0.00000 0.00497 0.00142 0.00642 -3.11735 D45 0.01482 0.00000 0.00518 0.00103 0.00623 0.02105 D46 -0.00390 -0.00003 0.00102 -0.00218 -0.00116 -0.00506 D47 3.13469 -0.00002 0.00123 -0.00257 -0.00135 3.13334 D48 3.12291 -0.00001 -0.00413 -0.00183 -0.00594 3.11697 D49 -0.01014 -0.00002 -0.00650 -0.00070 -0.00717 -0.01731 D50 0.00344 0.00002 -0.00016 0.00189 0.00173 0.00517 D51 -3.12961 0.00001 -0.00252 0.00302 0.00049 -3.12912 D52 0.00104 0.00001 -0.00082 0.00070 -0.00012 0.00091 D53 3.13935 0.00002 -0.00026 0.00122 0.00096 3.14031 D54 -3.13756 0.00001 -0.00103 0.00109 0.00007 -3.13750 D55 0.00075 0.00002 -0.00047 0.00161 0.00115 0.00190 D56 0.00232 0.00001 -0.00024 0.00109 0.00084 0.00316 D57 -3.14158 -0.00001 0.00080 -0.00079 0.00001 -3.14157 D58 -3.13598 -0.00000 -0.00081 0.00056 -0.00025 -3.13622 D59 0.00331 -0.00003 0.00024 -0.00132 -0.00108 0.00223 D60 -0.00278 -0.00002 0.00110 -0.00138 -0.00027 -0.00305 D61 3.13724 -0.00003 0.00149 -0.00239 -0.00090 3.13634 D62 3.14112 0.00001 0.00006 0.00050 0.00056 -3.14151 D63 -0.00205 -0.00000 0.00045 -0.00051 -0.00006 -0.00211 D64 -0.00012 0.00001 -0.00090 -0.00012 -0.00102 -0.00115 D65 3.13292 0.00001 0.00146 -0.00126 0.00020 3.13312 D66 -3.14015 0.00001 -0.00129 0.00089 -0.00041 -3.14055 D67 -0.00711 0.00001 0.00107 -0.00025 0.00082 -0.00628 Item Value Threshold Converged? Maximum Force 0.000720 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.363954 0.001800 NO RMS Displacement 0.082577 0.001200 NO Predicted change in Energy=-2.769339D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.321909 0.036866 0.032068 2 6 0 0.278029 0.408261 1.533515 3 6 0 1.417121 0.108694 2.445508 4 6 0 2.709870 -0.167358 1.983719 5 6 0 3.744167 -0.385815 2.886385 6 6 0 3.496757 -0.352604 4.255471 7 6 0 2.210263 -0.090052 4.725170 8 6 0 1.181220 0.146756 3.827022 9 1 0 0.180630 0.360730 4.179427 10 1 0 2.014921 -0.069014 5.790377 11 1 0 4.303197 -0.531923 4.956509 12 1 0 4.743595 -0.585392 2.519771 13 1 0 2.914098 -0.207763 0.924641 14 8 0 -0.732600 0.954574 1.946581 15 6 0 1.050831 1.097305 -0.783518 16 6 0 0.667900 2.437306 -0.676244 17 6 0 1.301319 3.415721 -1.433426 18 6 0 2.326662 3.069379 -2.310382 19 6 0 2.708196 1.737162 -2.424527 20 6 0 2.074256 0.754844 -1.666360 21 1 0 2.371379 -0.279913 -1.766612 22 1 0 3.501326 1.455518 -3.107182 23 1 0 2.820381 3.832056 -2.900542 24 1 0 0.991908 4.449885 -1.339585 25 1 0 -0.131107 2.717529 -0.000016 26 8 0 0.897682 -1.239193 -0.211967 27 1 0 0.301003 -1.915396 0.129982 28 1 0 -0.729150 0.035837 -0.274044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547321 0.000000 3 C 2.651290 1.489631 0.000000 4 C 3.090794 2.539266 1.400234 0.000000 5 C 4.476341 3.804593 2.419516 1.390071 0.000000 6 C 5.297969 4.283476 2.795291 2.411299 1.391658 7 C 5.060355 3.764108 2.421866 2.787676 2.412772 8 C 3.892578 2.478772 1.402026 2.415202 2.781569 9 H 4.162383 2.648130 2.144506 3.390732 3.863687 10 H 6.002967 4.622278 3.402513 3.870822 3.394676 11 H 6.358010 5.366825 3.878783 3.392503 2.149250 12 H 5.111475 4.679885 3.398927 2.144328 1.083094 13 H 2.752449 2.774720 2.157342 1.079347 2.137559 14 O 2.370556 1.220841 2.363417 3.620872 4.766688 15 C 1.523496 2.537843 3.396782 3.465456 4.787681 16 C 2.526564 3.025236 3.965993 4.246095 5.488693 17 C 3.810981 4.346800 5.098624 5.147752 6.251395 18 C 4.324608 5.104310 5.675509 5.390976 6.399537 19 C 3.823641 4.830920 5.294906 4.802066 5.812577 20 C 2.543791 3.685886 4.213881 3.818055 4.981686 21 H 2.745164 3.968190 4.336309 3.767257 4.852436 22 H 4.687873 5.746517 6.081958 5.401612 6.274737 23 H 5.407960 6.151974 6.664294 6.313758 7.220273 24 H 4.669590 5.009895 5.775264 5.942616 6.986970 25 H 2.718861 2.802111 3.896616 4.508762 5.742804 26 O 1.421054 2.478867 3.024696 3.042021 4.293077 27 H 1.954828 2.714741 3.271746 3.506369 4.668271 28 H 1.094729 2.102470 3.465220 4.118937 5.493329 6 7 8 9 10 6 C 0.000000 7 C 1.394495 0.000000 8 C 2.407206 1.386246 0.000000 9 H 3.392834 2.149523 1.082199 0.000000 10 H 2.152253 1.083174 2.143916 2.478803 0.000000 11 H 1.083492 2.151544 3.388671 4.289084 2.479078 12 H 2.149756 3.395131 3.864642 4.946741 4.290591 13 H 3.384509 3.866945 3.398877 4.288200 4.950067 14 O 4.992709 4.179981 2.802023 2.484399 4.834394 15 C 5.785862 5.753237 4.709312 5.092211 6.745803 16 C 6.333075 6.159683 5.078338 5.303502 7.064933 17 C 7.168248 7.144573 6.194583 6.487914 8.052076 18 C 7.495967 7.713270 6.893583 7.352540 8.693042 19 C 7.043532 7.396271 6.628945 7.203844 8.439642 20 C 6.190157 6.448566 5.598618 6.157465 7.502346 21 H 6.126765 6.496556 5.734741 6.369080 7.568330 22 H 7.581424 8.087111 7.428252 8.082094 9.148779 23 H 8.317295 8.596898 7.844004 8.315308 9.560292 24 H 7.787351 7.673114 6.726558 6.916564 8.503138 25 H 6.379364 5.974271 4.793463 4.808266 6.774873 26 O 5.243971 5.236288 4.279565 4.728451 6.216564 27 H 5.447461 5.300275 4.323813 4.646853 6.195702 28 H 6.206906 5.800702 4.525545 4.557045 6.657186 11 12 13 14 15 11 H 0.000000 12 H 2.476793 0.000000 13 H 4.276756 2.456441 0.000000 14 O 6.052156 5.717408 3.961540 0.000000 15 C 6.795600 5.232560 2.844779 3.264114 0.000000 16 C 7.332095 5.996874 3.821600 3.322515 1.397765 17 C 8.088661 6.594386 4.614235 4.649572 2.420780 18 C 8.347681 6.521448 4.642209 5.652718 2.801452 19 C 7.884953 5.829510 3.878409 5.617661 2.418509 20 C 7.105374 5.142499 2.888811 4.579485 1.394306 21 H 6.999699 4.908544 2.746378 4.994642 2.146404 22 H 8.343623 6.113194 4.400788 6.611928 3.395976 23 H 9.109134 7.252061 5.564256 6.663196 3.884837 24 H 8.684691 7.370468 5.524058 5.098041 3.398893 25 H 7.401968 6.404790 4.322684 2.694261 2.153132 26 O 6.229840 4.762446 2.534099 3.482781 2.410259 27 H 6.420820 5.216956 3.221143 3.550366 3.236216 28 H 7.280492 6.175943 3.843103 2.403179 2.134153 16 17 18 19 20 16 C 0.000000 17 C 1.389907 0.000000 18 C 2.412761 1.392958 0.000000 19 C 2.776600 2.403985 1.390467 0.000000 20 C 2.406002 2.780639 2.415687 1.393429 0.000000 21 H 3.387332 3.861832 3.393441 2.148229 1.081228 22 H 3.860268 3.388788 2.149249 1.083695 2.145563 23 H 3.394997 2.152513 1.083386 2.151222 3.398403 24 H 2.143707 1.083530 2.151700 3.388453 3.864141 25 H 1.083615 2.143358 3.391492 3.860184 3.390053 26 O 3.712815 4.829400 5.000911 4.126993 2.734185 27 H 4.441917 5.644970 5.908185 5.065696 3.674432 28 H 2.807234 4.109816 4.763090 4.397094 3.211635 21 22 23 24 25 21 H 0.000000 22 H 2.466907 0.000000 23 H 4.289020 2.480790 0.000000 24 H 4.945329 4.288101 2.482260 0.000000 25 H 4.285785 4.943857 4.285616 2.461030 0.000000 26 O 2.347109 4.735261 6.053327 5.800518 4.093773 27 H 3.249358 5.664306 6.968827 6.569154 4.654848 28 H 3.455537 5.285744 5.823138 4.856052 2.761198 26 27 28 26 O 0.000000 27 H 0.964472 0.000000 28 H 2.067882 2.243159 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.624898 1.164536 1.006122 2 6 0 0.602241 1.369249 0.086109 3 6 0 1.664432 0.332607 -0.040874 4 6 0 1.473569 -1.002914 0.334107 5 6 0 2.485556 -1.936061 0.140670 6 6 0 3.703196 -1.544261 -0.407563 7 6 0 3.907158 -0.214167 -0.773439 8 6 0 2.892685 0.714302 -0.598888 9 1 0 3.035693 1.747464 -0.887470 10 1 0 4.856124 0.093483 -1.195437 11 1 0 4.493196 -2.272162 -0.549035 12 1 0 2.323820 -2.969528 0.421525 13 1 0 0.538605 -1.318816 0.771185 14 8 0 0.670680 2.420030 -0.531652 15 6 0 -1.713938 0.356746 0.311495 16 6 0 -2.173523 0.753682 -0.947461 17 6 0 -3.186397 0.046774 -1.584806 18 6 0 -3.756195 -1.067285 -0.972815 19 6 0 -3.306067 -1.463535 0.281685 20 6 0 -2.290823 -0.756020 0.922269 21 1 0 -1.951748 -1.065802 1.901104 22 1 0 -3.745426 -2.325797 0.769397 23 1 0 -4.545676 -1.618282 -1.469651 24 1 0 -3.532304 0.368091 -2.560071 25 1 0 -1.740068 1.621098 -1.431120 26 8 0 -0.296838 0.561530 2.250371 27 1 0 0.221647 1.188798 2.767975 28 1 0 -1.006582 2.177046 1.172173 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9576106 0.3378186 0.3131336 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1010.0108754623 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.09D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632218/Gau-10699.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999995 0.000295 0.000971 0.003129 Ang= 0.38 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Inv3: Mode=1 IEnd= 14035707. Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 157. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 1665 178. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 157. Iteration 1 A^-1*A deviation from orthogonality is 4.54D-15 for 2114 2101. Error on total polarization charges = 0.01776 SCF Done: E(RB3LYP) = -691.368782847 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093261 0.000069094 -0.000301141 2 6 -0.000713212 0.000131699 -0.000175968 3 6 0.000543857 0.000171406 0.000231450 4 6 -0.000096201 -0.000371107 0.000014270 5 6 -0.000137846 0.000035426 -0.000064824 6 6 -0.000159163 0.000036965 0.000223459 7 6 0.000401555 -0.000142312 0.000090422 8 6 -0.000364100 0.000201862 -0.000528392 9 1 -0.000008765 0.000010940 0.000112930 10 1 -0.000033429 0.000054893 -0.000000575 11 1 -0.000000600 -0.000012219 -0.000013168 12 1 -0.000004571 -0.000057569 0.000002024 13 1 -0.000122214 0.000159689 -0.000343011 14 8 0.000354271 -0.000238985 0.000261108 15 6 0.000022450 -0.000101046 0.000074881 16 6 -0.000058073 -0.000078725 0.000132573 17 6 0.000024004 0.000089025 -0.000005801 18 6 -0.000050367 0.000008020 0.000022456 19 6 -0.000017024 -0.000051400 0.000039002 20 6 0.000063507 -0.000039317 -0.000057283 21 1 -0.000006054 -0.000048279 0.000114964 22 1 -0.000008818 0.000012641 -0.000008044 23 1 0.000012769 -0.000016410 -0.000008510 24 1 0.000015089 -0.000004733 0.000020375 25 1 -0.000014196 0.000054174 -0.000040214 26 8 0.000229296 0.000228375 0.000158527 27 1 0.000004308 -0.000068613 0.000009241 28 1 0.000030262 -0.000033494 0.000039248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000713212 RMS 0.000175542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001012245 RMS 0.000161528 Search for a local minimum. Step number 15 out of a maximum of 152 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 12 13 14 15 DE= 7.27D-06 DEPred=-2.77D-05 R=-2.62D-01 Trust test=-2.62D-01 RLast= 2.50D-01 DXMaxT set to 6.24D-01 ITU= -1 1 1 1 1 1 -1 1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00170 0.00445 0.00869 0.01274 0.01629 Eigenvalues --- 0.01867 0.02119 0.02159 0.02167 0.02172 Eigenvalues --- 0.02179 0.02184 0.02189 0.02191 0.02194 Eigenvalues --- 0.02196 0.02198 0.02203 0.02212 0.02219 Eigenvalues --- 0.02250 0.02356 0.03851 0.05751 0.06775 Eigenvalues --- 0.08193 0.15508 0.15987 0.15996 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16013 Eigenvalues --- 0.16094 0.16294 0.18336 0.20823 0.21881 Eigenvalues --- 0.21999 0.22008 0.22024 0.22631 0.23793 Eigenvalues --- 0.24476 0.25268 0.26884 0.29059 0.31975 Eigenvalues --- 0.33792 0.34728 0.35440 0.35552 0.35572 Eigenvalues --- 0.35574 0.35588 0.35623 0.35630 0.35655 Eigenvalues --- 0.35839 0.37909 0.39730 0.40913 0.42462 Eigenvalues --- 0.42629 0.42797 0.44852 0.46148 0.46501 Eigenvalues --- 0.46868 0.46959 0.47095 0.47109 0.47847 Eigenvalues --- 0.49245 0.54324 0.95151 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 RFO step: Lambda=-6.76752612D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.47202 0.28781 0.24017 0.00000 0.00000 En-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.05412961 RMS(Int)= 0.00072108 Iteration 2 RMS(Cart)= 0.00136137 RMS(Int)= 0.00000375 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92401 -0.00017 0.00108 0.00008 0.00116 2.92518 R2 2.87899 -0.00028 0.00008 -0.00168 -0.00161 2.87738 R3 2.68540 -0.00008 -0.00068 0.00124 0.00056 2.68596 R4 2.06874 -0.00004 0.00004 -0.00034 -0.00030 2.06843 R5 2.81499 -0.00018 0.00020 0.00136 0.00156 2.81655 R6 2.30706 -0.00031 0.00036 -0.00076 -0.00041 2.30665 R7 2.64606 -0.00024 0.00025 -0.00011 0.00013 2.64619 R8 2.64945 -0.00026 0.00082 -0.00105 -0.00023 2.64922 R9 2.62685 -0.00003 0.00036 -0.00033 0.00002 2.62688 R10 2.03967 0.00031 -0.00041 0.00056 0.00014 2.03981 R11 2.62985 0.00019 -0.00028 0.00042 0.00014 2.63000 R12 2.04675 0.00000 -0.00001 0.00005 0.00004 2.04679 R13 2.63521 -0.00015 0.00013 -0.00046 -0.00033 2.63488 R14 2.04750 -0.00001 0.00001 -0.00001 0.00000 2.04751 R15 2.61963 0.00025 -0.00031 0.00068 0.00037 2.62000 R16 2.04690 0.00001 0.00003 -0.00000 0.00002 2.04692 R17 2.04506 0.00005 -0.00013 0.00013 -0.00000 2.04506 R18 2.64139 0.00003 0.00036 -0.00039 -0.00002 2.64137 R19 2.63486 -0.00005 -0.00040 0.00041 0.00001 2.63486 R20 2.62654 0.00004 -0.00026 0.00041 0.00015 2.62669 R21 2.04774 -0.00000 -0.00006 0.00020 0.00014 2.04787 R22 2.63231 0.00002 0.00023 -0.00029 -0.00005 2.63225 R23 2.04758 -0.00001 -0.00002 -0.00001 -0.00003 2.04755 R24 2.62760 0.00005 -0.00028 0.00048 0.00020 2.62780 R25 2.04730 -0.00000 0.00002 -0.00002 -0.00000 2.04730 R26 2.63320 -0.00006 0.00034 -0.00058 -0.00024 2.63296 R27 2.04789 -0.00000 -0.00003 0.00002 -0.00001 2.04788 R28 2.04323 0.00003 -0.00036 0.00050 0.00014 2.04336 R29 1.82259 0.00005 0.00001 0.00010 0.00011 1.82270 A1 1.94547 -0.00014 -0.00430 0.00169 -0.00261 1.94285 A2 1.97541 -0.00014 0.00542 -0.00601 -0.00059 1.97481 A3 1.81763 0.00014 -0.00078 0.00257 0.00180 1.81943 A4 1.91691 -0.00005 0.00009 -0.00059 -0.00051 1.91640 A5 1.88634 0.00012 -0.00020 0.00228 0.00210 1.88843 A6 1.91787 0.00010 -0.00048 0.00058 0.00010 1.91797 A7 2.12248 -0.00101 0.00412 -0.00412 -0.00000 2.12248 A8 2.04789 0.00093 -0.00346 0.00426 0.00079 2.04868 A9 2.11281 0.00008 -0.00066 -0.00012 -0.00078 2.11202 A10 2.14566 -0.00038 0.00214 -0.00061 0.00154 2.14720 A11 2.05912 0.00005 -0.00120 -0.00027 -0.00147 2.05765 A12 2.07792 0.00033 -0.00082 0.00091 0.00008 2.07800 A13 2.09875 -0.00017 0.00031 -0.00066 -0.00034 2.09841 A14 2.10096 -0.00014 -0.00116 0.00009 -0.00106 2.09990 A15 2.08346 0.00030 0.00084 0.00056 0.00141 2.08487 A16 2.09764 0.00003 0.00017 0.00028 0.00044 2.09808 A17 2.08948 -0.00001 -0.00002 -0.00018 -0.00020 2.08928 A18 2.09606 -0.00002 -0.00015 -0.00009 -0.00024 2.09582 A19 2.09424 -0.00001 -0.00017 -0.00007 -0.00024 2.09400 A20 2.09469 -0.00001 0.00020 -0.00014 0.00006 2.09474 A21 2.09426 0.00001 -0.00003 0.00022 0.00019 2.09444 A22 2.09297 -0.00002 0.00009 -0.00007 0.00003 2.09300 A23 2.09586 0.00006 -0.00013 0.00038 0.00025 2.09611 A24 2.09435 -0.00003 0.00004 -0.00031 -0.00028 2.09407 A25 2.10468 -0.00016 0.00046 -0.00036 0.00010 2.10478 A26 2.07352 0.00019 -0.00054 0.00097 0.00044 2.07395 A27 2.10498 -0.00002 0.00008 -0.00061 -0.00053 2.10445 A28 2.08878 0.00006 -0.00136 0.00020 -0.00116 2.08761 A29 2.11670 -0.00018 0.00170 -0.00078 0.00092 2.11762 A30 2.07733 0.00012 -0.00024 0.00058 0.00034 2.07767 A31 2.10388 -0.00007 0.00024 -0.00034 -0.00010 2.10378 A32 2.09187 0.00010 -0.00078 0.00108 0.00030 2.09217 A33 2.08743 -0.00003 0.00054 -0.00074 -0.00020 2.08723 A34 2.09832 -0.00004 -0.00014 -0.00014 -0.00028 2.09804 A35 2.08812 0.00001 0.00023 -0.00004 0.00019 2.08830 A36 2.09674 0.00002 -0.00009 0.00019 0.00010 2.09684 A37 2.08505 0.00005 0.00003 0.00028 0.00031 2.08536 A38 2.09828 -0.00000 0.00004 -0.00005 -0.00002 2.09827 A39 2.09985 -0.00005 -0.00007 -0.00023 -0.00030 2.09956 A40 2.10126 -0.00000 -0.00003 -0.00004 -0.00007 2.10119 A41 2.09617 -0.00001 0.00002 -0.00019 -0.00017 2.09600 A42 2.08575 0.00002 0.00001 0.00023 0.00024 2.08600 A43 2.10052 -0.00005 0.00014 -0.00035 -0.00020 2.10032 A44 2.08917 -0.00007 0.00084 -0.00110 -0.00026 2.08891 A45 2.09347 0.00012 -0.00100 0.00146 0.00047 2.09393 A46 1.89444 0.00009 0.00112 -0.00099 0.00013 1.89458 D1 -1.45706 0.00011 0.00828 0.02242 0.03068 -1.42638 D2 1.68922 0.00008 0.00641 0.01709 0.02349 1.71270 D3 0.71411 -0.00017 0.00915 0.01834 0.02750 0.74161 D4 -2.42279 -0.00020 0.00728 0.01302 0.02030 -2.40249 D5 2.79642 -0.00004 0.01096 0.01749 0.02845 2.82487 D6 -0.34049 -0.00006 0.00909 0.01216 0.02125 -0.31923 D7 -0.91422 -0.00016 -0.02305 -0.00456 -0.02761 -0.94183 D8 2.25735 -0.00021 -0.02701 -0.00457 -0.03158 2.22578 D9 -3.11792 0.00016 -0.02700 0.00246 -0.02454 3.14073 D10 0.05365 0.00011 -0.03096 0.00245 -0.02851 0.02515 D11 1.07307 -0.00001 -0.02635 0.00073 -0.02563 1.04744 D12 -2.03854 -0.00006 -0.03032 0.00072 -0.02960 -2.06814 D13 1.19670 0.00016 0.00440 -0.00659 -0.00219 1.19450 D14 -2.89985 -0.00017 0.00283 -0.00930 -0.00647 -2.90632 D15 -0.82697 0.00000 0.00236 -0.00651 -0.00415 -0.83112 D16 0.31990 -0.00030 -0.06831 -0.01021 -0.07852 0.24138 D17 -2.85559 -0.00019 -0.06344 -0.00930 -0.07274 -2.92833 D18 -2.82655 -0.00027 -0.06638 -0.00468 -0.07106 -2.89761 D19 0.28114 -0.00016 -0.06151 -0.00376 -0.06528 0.21586 D20 3.09556 0.00011 0.00574 0.00246 0.00820 3.10376 D21 -0.04071 0.00013 0.00056 0.00508 0.00563 -0.03508 D22 -0.01178 0.00001 0.00083 0.00155 0.00238 -0.00940 D23 3.13514 0.00002 -0.00435 0.00417 -0.00018 3.13495 D24 -3.11318 -0.00008 -0.00305 -0.00152 -0.00458 -3.11776 D25 0.03228 -0.00008 -0.00466 -0.00131 -0.00597 0.02631 D26 -0.00414 0.00001 0.00167 -0.00067 0.00100 -0.00314 D27 3.14132 0.00001 0.00006 -0.00046 -0.00040 3.14093 D28 0.01792 -0.00002 -0.00223 -0.00131 -0.00354 0.01439 D29 -3.12718 -0.00003 -0.00273 -0.00086 -0.00359 -3.13077 D30 -3.12894 -0.00003 0.00290 -0.00390 -0.00100 -3.12994 D31 0.00914 -0.00004 0.00241 -0.00346 -0.00105 0.00808 D32 -0.00809 0.00000 0.00116 0.00015 0.00131 -0.00678 D33 3.13217 0.00000 0.00078 0.00100 0.00177 3.13394 D34 3.13703 0.00001 0.00166 -0.00029 0.00136 3.13839 D35 -0.00590 0.00001 0.00128 0.00055 0.00183 -0.00407 D36 -0.00781 0.00001 0.00133 0.00073 0.00206 -0.00575 D37 3.13596 0.00002 0.00140 0.00066 0.00206 3.13802 D38 3.13513 0.00002 0.00171 -0.00012 0.00159 3.13672 D39 -0.00429 0.00002 0.00178 -0.00018 0.00160 -0.00269 D40 0.01391 -0.00002 -0.00275 -0.00047 -0.00321 0.01070 D41 -3.13162 -0.00002 -0.00111 -0.00068 -0.00179 -3.13341 D42 -3.12985 -0.00002 -0.00282 -0.00040 -0.00322 -3.13306 D43 0.00780 -0.00002 -0.00118 -0.00061 -0.00179 0.00601 D44 -3.11735 -0.00004 -0.00360 -0.00041 -0.00401 -3.12137 D45 0.02105 -0.00004 -0.00330 -0.00096 -0.00426 0.01679 D46 -0.00506 0.00001 0.00030 -0.00043 -0.00013 -0.00519 D47 3.13334 0.00000 0.00060 -0.00098 -0.00038 3.13296 D48 3.11697 0.00003 0.00345 -0.00018 0.00326 3.12023 D49 -0.01731 -0.00000 0.00510 -0.00202 0.00308 -0.01423 D50 0.00517 -0.00002 -0.00048 -0.00018 -0.00066 0.00451 D51 -3.12912 -0.00005 0.00117 -0.00202 -0.00084 -3.12996 D52 0.00091 0.00001 -0.00004 0.00070 0.00066 0.00157 D53 3.14031 0.00001 -0.00049 0.00079 0.00030 3.14061 D54 -3.13750 0.00001 -0.00033 0.00124 0.00091 -3.13659 D55 0.00190 0.00001 -0.00078 0.00133 0.00055 0.00245 D56 0.00316 -0.00002 -0.00005 -0.00035 -0.00040 0.00276 D57 -3.14157 -0.00000 0.00027 -0.00075 -0.00048 3.14114 D58 -3.13622 -0.00002 0.00040 -0.00044 -0.00004 -3.13626 D59 0.00223 -0.00000 0.00072 -0.00084 -0.00012 0.00211 D60 -0.00305 0.00000 -0.00012 -0.00026 -0.00038 -0.00344 D61 3.13634 0.00002 0.00007 -0.00010 -0.00002 3.13632 D62 -3.14151 -0.00001 -0.00044 0.00014 -0.00030 3.14138 D63 -0.00211 0.00000 -0.00025 0.00030 0.00006 -0.00206 D64 -0.00115 0.00001 0.00039 0.00053 0.00092 -0.00022 D65 3.13312 0.00005 -0.00125 0.00236 0.00110 3.13422 D66 -3.14055 0.00000 0.00019 0.00037 0.00056 -3.13999 D67 -0.00628 0.00003 -0.00145 0.00220 0.00074 -0.00554 Item Value Threshold Converged? Maximum Force 0.001012 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.238248 0.001800 NO RMS Displacement 0.054031 0.001200 NO Predicted change in Energy=-3.442941D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.308930 0.023173 0.019662 2 6 0 0.260711 0.376751 1.525904 3 6 0 1.411311 0.097267 2.431147 4 6 0 2.689632 -0.229384 1.962053 5 6 0 3.732477 -0.435018 2.857888 6 6 0 3.508951 -0.334411 4.227865 7 6 0 2.237452 -0.018489 4.704948 8 6 0 1.199132 0.201685 3.812962 9 1 0 0.209899 0.454937 4.171342 10 1 0 2.060515 0.057062 5.770910 11 1 0 4.322415 -0.502295 4.923602 12 1 0 4.720192 -0.677417 2.485333 13 1 0 2.874216 -0.321105 0.902493 14 8 0 -0.759015 0.898452 1.947703 15 6 0 1.044537 1.092398 -0.776636 16 6 0 0.642308 2.427271 -0.676448 17 6 0 1.284643 3.415637 -1.413064 18 6 0 2.337654 3.083932 -2.262411 19 6 0 2.738350 1.756667 -2.369657 20 6 0 2.096193 0.764703 -1.631464 21 1 0 2.408782 -0.266178 -1.725182 22 1 0 3.553216 1.486857 -3.031154 23 1 0 2.838174 3.854058 -2.836961 24 1 0 0.960437 4.445761 -1.325076 25 1 0 -0.178817 2.695930 -0.022266 26 8 0 0.885409 -1.250386 -0.237147 27 1 0 0.288520 -1.930412 0.096927 28 1 0 -0.740463 0.026551 -0.291534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547937 0.000000 3 C 2.652545 1.490455 0.000000 4 C 3.082923 2.541118 1.400305 0.000000 5 C 4.470587 3.806089 2.419349 1.390084 0.000000 6 C 5.298772 4.284555 2.795467 2.411684 1.391734 7 C 5.066837 3.764311 2.421999 2.787904 2.412514 8 C 3.900443 2.478289 1.401905 2.415217 2.781258 9 H 4.175246 2.647081 2.144668 3.390918 3.863385 10 H 6.012159 4.621858 3.402514 3.871076 3.394599 11 H 6.358680 5.367915 3.878961 3.392821 2.149355 12 H 5.101921 4.681746 3.398789 2.144232 1.083114 13 H 2.734705 2.775978 2.156829 1.079422 2.138495 14 O 2.371490 1.220626 2.363457 3.628413 4.772848 15 C 1.522645 2.535394 3.378561 3.457436 4.771561 16 C 2.524955 3.033250 3.959474 4.267439 5.498489 17 C 3.809663 4.349804 5.079919 5.162517 6.249838 18 C 4.323404 5.098417 5.639837 5.380339 6.367575 19 C 3.823078 4.818533 5.249986 4.765552 5.754911 20 C 2.543697 3.672666 4.173648 3.775413 4.926565 21 H 2.745466 3.949320 4.289768 3.698099 4.773385 22 H 4.687775 5.730593 6.029547 5.350082 6.197302 23 H 5.406760 6.145696 6.625887 6.302944 7.185212 24 H 4.668197 5.017424 5.763844 5.970956 7.000243 25 H 2.717220 2.822872 3.911622 4.552250 5.778957 26 O 1.421349 2.479148 3.035215 3.022275 4.283675 27 H 1.955219 2.713992 3.289487 3.483896 4.660467 28 H 1.094568 2.104298 3.471040 4.112141 5.489909 6 7 8 9 10 6 C 0.000000 7 C 1.394318 0.000000 8 C 2.407241 1.386443 0.000000 9 H 3.392641 2.149381 1.082199 0.000000 10 H 2.152256 1.083186 2.143935 2.478246 0.000000 11 H 1.083494 2.151499 3.388806 4.288936 2.479315 12 H 2.149692 3.394830 3.864361 4.946473 4.290497 13 H 3.385434 3.867261 3.398536 4.287914 4.950415 14 O 4.993458 4.173966 2.792671 2.465780 4.824375 15 C 5.757964 5.718817 4.677786 5.058207 6.706302 16 C 6.316393 6.122553 5.041636 5.251491 7.014103 17 C 7.129550 7.080334 6.135809 6.411428 7.968155 18 C 7.428371 7.627526 6.820099 7.268572 8.589121 19 C 6.963744 7.311094 6.558349 7.132477 8.343677 20 C 6.126637 6.386193 5.546484 6.109552 7.436207 21 H 6.054238 6.437179 5.687987 6.334358 7.511137 22 H 7.484138 7.990279 7.350871 8.007407 9.041504 23 H 8.240448 8.499287 7.761944 8.220594 9.440201 24 H 7.757585 7.610616 6.668478 6.833784 8.415692 25 H 6.391104 5.962631 4.777968 4.770691 6.748268 26 O 5.259118 5.269714 4.313968 4.774853 6.259956 27 H 5.475678 5.356085 4.379951 4.721963 6.267704 28 H 6.213918 5.816772 4.543081 4.583008 6.678296 11 12 13 14 15 11 H 0.000000 12 H 2.476702 0.000000 13 H 4.277783 2.457634 0.000000 14 O 6.053015 5.726615 3.972424 0.000000 15 C 6.766110 5.223325 2.857480 3.272986 0.000000 16 C 7.313420 6.022050 3.876602 3.344722 1.397752 17 C 8.045594 6.614649 4.674590 4.669852 2.420771 18 C 8.272792 6.508864 4.679615 5.664869 2.801052 19 C 7.797679 5.781296 3.878474 5.622072 2.418258 20 C 7.037773 5.090491 2.864479 4.580452 1.394309 21 H 6.922721 4.820805 2.669142 4.988125 2.146307 22 H 8.235687 6.039663 4.382162 6.612909 3.395868 23 H 9.022590 7.238996 5.605070 6.675956 3.884436 24 H 8.650557 7.409583 5.598895 5.123573 3.398956 25 H 7.412917 6.455060 4.390750 2.729164 2.153365 26 O 6.245477 4.737695 2.473398 3.477816 2.409358 27 H 6.450474 5.187889 3.150338 3.539092 3.236055 28 H 7.287664 6.166467 3.822626 2.403069 2.134848 16 17 18 19 20 16 C 0.000000 17 C 1.389987 0.000000 18 C 2.412608 1.392929 0.000000 19 C 2.776698 2.404270 1.390572 0.000000 20 C 2.406235 2.780964 2.415620 1.393301 0.000000 21 H 3.387468 3.862236 3.393658 2.148456 1.081301 22 H 3.860363 3.388928 2.149234 1.083689 2.145589 23 H 3.394903 2.152477 1.083385 2.151136 3.398216 24 H 2.143881 1.083516 2.151721 3.388709 3.864454 25 H 1.083687 2.143365 3.391375 3.860352 3.390402 26 O 3.711771 4.828451 4.999703 4.125937 2.733259 27 H 4.439896 5.643808 5.908390 5.067568 3.676773 28 H 2.797083 4.104240 4.765159 4.406136 3.222871 21 22 23 24 25 21 H 0.000000 22 H 2.467473 0.000000 23 H 4.289146 2.480451 0.000000 24 H 4.945721 4.288160 2.482299 0.000000 25 H 4.285986 4.944020 4.285558 2.461122 0.000000 26 O 2.345971 4.734571 6.052080 5.799596 4.092940 27 H 3.253500 5.667526 6.969112 6.567278 4.651413 28 H 3.472575 5.298461 5.825431 4.846719 2.741083 26 27 28 26 O 0.000000 27 H 0.964529 0.000000 28 H 2.068087 2.244863 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.634707 1.186929 1.003793 2 6 0 0.600886 1.386889 0.093060 3 6 0 1.653310 0.339515 -0.036812 4 6 0 1.479138 -0.976716 0.408220 5 6 0 2.483360 -1.918739 0.217266 6 6 0 3.675537 -1.555660 -0.402259 7 6 0 3.861890 -0.245264 -0.840732 8 6 0 2.855965 0.692492 -0.664797 9 1 0 2.986328 1.710577 -1.007818 10 1 0 4.790274 0.040273 -1.320172 11 1 0 4.459001 -2.290708 -0.543136 12 1 0 2.335635 -2.936906 0.555863 13 1 0 0.563691 -1.269011 0.899823 14 8 0 0.681415 2.438811 -0.520863 15 6 0 -1.707582 0.360653 0.307620 16 6 0 -2.177305 0.755856 -0.948121 17 6 0 -3.173292 0.029447 -1.590307 18 6 0 -3.715976 -1.102034 -0.985744 19 6 0 -3.255837 -1.496531 0.265789 20 6 0 -2.256983 -0.770095 0.910667 21 1 0 -1.908995 -1.078942 1.886746 22 1 0 -3.674540 -2.372410 0.747355 23 1 0 -4.492575 -1.668124 -1.485902 24 1 0 -3.527388 0.349263 -2.563108 25 1 0 -1.765470 1.637215 -1.425590 26 8 0 -0.314875 0.601501 2.258867 27 1 0 0.196844 1.237496 2.772647 28 1 0 -1.025553 2.198332 1.153403 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9405797 0.3417450 0.3164288 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1010.8383285407 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.14D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632218/Gau-10699.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999982 0.005776 -0.000139 -0.001339 Ang= 0.68 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Inv3: Mode=1 IEnd= 13764492. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 158. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1767 512. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 158. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-14 for 2073 2031. Error on total polarization charges = 0.01772 SCF Done: E(RB3LYP) = -691.368811906 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059783 -0.000119066 -0.000042330 2 6 -0.000035949 0.000138784 -0.000030684 3 6 0.000074970 0.000031084 -0.000039144 4 6 0.000101670 -0.000062463 0.000007233 5 6 -0.000032075 0.000008148 -0.000072354 6 6 -0.000041195 0.000018217 0.000060034 7 6 0.000084672 -0.000029071 0.000025442 8 6 -0.000081649 0.000014162 -0.000071546 9 1 0.000030782 -0.000018904 -0.000001733 10 1 -0.000015607 0.000022208 -0.000001902 11 1 0.000005428 -0.000018822 -0.000011876 12 1 0.000003644 -0.000017579 0.000007492 13 1 -0.000002349 0.000058289 0.000122396 14 8 -0.000049603 0.000005356 -0.000042099 15 6 0.000056690 0.000021417 -0.000044966 16 6 -0.000013792 -0.000060909 0.000054120 17 6 -0.000008341 0.000019379 0.000011648 18 6 -0.000011291 -0.000009571 -0.000005121 19 6 0.000008390 0.000004557 0.000014529 20 6 -0.000022753 0.000038362 -0.000020827 21 1 -0.000027968 0.000007460 -0.000014227 22 1 -0.000005325 0.000007537 -0.000006094 23 1 0.000007806 -0.000007248 -0.000004057 24 1 0.000003902 -0.000002768 0.000010023 25 1 -0.000021573 0.000011154 0.000019727 26 8 -0.000107993 -0.000026978 0.000010336 27 1 0.000012157 -0.000062925 0.000004848 28 1 0.000027568 0.000030190 0.000061131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138784 RMS 0.000043937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000243479 RMS 0.000060045 Search for a local minimum. Step number 16 out of a maximum of 152 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 12 13 14 15 16 DE= -2.91D-05 DEPred=-3.44D-05 R= 8.44D-01 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 1.0490D+00 5.1786D-01 Trust test= 8.44D-01 RLast= 1.73D-01 DXMaxT set to 6.24D-01 ITU= 1 -1 1 1 1 1 1 -1 1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00194 0.00417 0.00949 0.01252 0.01646 Eigenvalues --- 0.01779 0.02080 0.02128 0.02167 0.02172 Eigenvalues --- 0.02177 0.02186 0.02189 0.02191 0.02195 Eigenvalues --- 0.02196 0.02198 0.02207 0.02210 0.02215 Eigenvalues --- 0.02225 0.02389 0.03880 0.06349 0.06785 Eigenvalues --- 0.08077 0.15279 0.15896 0.15996 0.15999 Eigenvalues --- 0.16000 0.16003 0.16004 0.16008 0.16010 Eigenvalues --- 0.16079 0.16358 0.17959 0.20771 0.21963 Eigenvalues --- 0.21995 0.22008 0.22042 0.22721 0.23822 Eigenvalues --- 0.24305 0.25597 0.26920 0.29476 0.31984 Eigenvalues --- 0.33751 0.34708 0.35455 0.35550 0.35571 Eigenvalues --- 0.35574 0.35583 0.35617 0.35625 0.35654 Eigenvalues --- 0.35841 0.37828 0.39386 0.41129 0.42447 Eigenvalues --- 0.42631 0.42772 0.44872 0.46037 0.46414 Eigenvalues --- 0.46795 0.46885 0.47023 0.47112 0.47753 Eigenvalues --- 0.49489 0.54355 0.95086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 RFO step: Lambda=-4.95944303D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98771 0.19927 -0.04095 -0.67202 0.66493 RFO-DIIS coefs: -0.05529 -0.08365 Iteration 1 RMS(Cart)= 0.01912433 RMS(Int)= 0.00008310 Iteration 2 RMS(Cart)= 0.00014965 RMS(Int)= 0.00001203 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92518 -0.00001 -0.00022 -0.00019 -0.00041 2.92476 R2 2.87738 0.00000 0.00016 0.00053 0.00069 2.87807 R3 2.68596 0.00004 -0.00075 0.00010 -0.00065 2.68531 R4 2.06843 -0.00004 -0.00010 0.00004 -0.00006 2.06838 R5 2.81655 0.00011 0.00015 -0.00011 0.00004 2.81659 R6 2.30665 0.00003 0.00010 0.00004 0.00014 2.30679 R7 2.64619 0.00004 0.00005 -0.00003 0.00002 2.64621 R8 2.64922 -0.00003 -0.00012 0.00003 -0.00009 2.64913 R9 2.62688 -0.00003 -0.00006 -0.00009 -0.00015 2.62673 R10 2.03981 -0.00013 -0.00033 0.00010 -0.00024 2.03957 R11 2.63000 0.00003 0.00002 0.00013 0.00015 2.63015 R12 2.04679 0.00000 0.00002 -0.00002 0.00000 2.04679 R13 2.63488 -0.00005 -0.00006 -0.00005 -0.00011 2.63477 R14 2.04751 -0.00000 -0.00001 0.00001 -0.00000 2.04750 R15 2.62000 0.00004 0.00011 0.00002 0.00013 2.62013 R16 2.04692 0.00000 0.00001 -0.00000 0.00001 2.04693 R17 2.04506 -0.00003 -0.00012 0.00003 -0.00009 2.04497 R18 2.64137 -0.00003 -0.00009 0.00022 0.00013 2.64150 R19 2.63486 -0.00003 -0.00025 0.00008 -0.00017 2.63469 R20 2.62669 -0.00001 -0.00006 0.00004 -0.00002 2.62667 R21 2.04787 0.00003 0.00010 -0.00013 -0.00004 2.04784 R22 2.63225 0.00001 0.00010 -0.00003 0.00007 2.63232 R23 2.04755 -0.00000 -0.00000 -0.00000 -0.00000 2.04754 R24 2.62780 -0.00000 -0.00005 -0.00003 -0.00009 2.62771 R25 2.04730 0.00000 -0.00002 0.00002 -0.00000 2.04730 R26 2.63296 0.00000 0.00006 0.00002 0.00008 2.63304 R27 2.04788 -0.00000 0.00001 -0.00001 0.00000 2.04788 R28 2.04336 -0.00001 0.00007 -0.00002 0.00004 2.04340 R29 1.82270 0.00004 -0.00002 -0.00001 -0.00003 1.82267 A1 1.94285 -0.00020 -0.00234 0.00101 -0.00132 1.94153 A2 1.97481 0.00012 0.00134 -0.00013 0.00120 1.97601 A3 1.81943 -0.00005 -0.00014 -0.00083 -0.00094 1.81849 A4 1.91640 0.00016 0.00030 0.00015 0.00042 1.91682 A5 1.88843 0.00000 0.00022 -0.00002 0.00022 1.88865 A6 1.91797 -0.00004 0.00059 -0.00023 0.00035 1.91832 A7 2.12248 0.00024 0.00042 -0.00006 0.00030 2.12277 A8 2.04868 -0.00019 -0.00043 -0.00013 -0.00063 2.04805 A9 2.11202 -0.00005 0.00022 0.00019 0.00033 2.11236 A10 2.14720 0.00024 0.00014 0.00023 0.00037 2.14757 A11 2.05765 -0.00019 -0.00010 -0.00024 -0.00034 2.05731 A12 2.07800 -0.00005 -0.00007 0.00004 -0.00004 2.07796 A13 2.09841 0.00002 0.00010 -0.00009 0.00001 2.09842 A14 2.09990 -0.00000 0.00001 0.00010 0.00011 2.10000 A15 2.08487 -0.00002 -0.00012 -0.00001 -0.00012 2.08475 A16 2.09808 0.00001 -0.00005 0.00008 0.00003 2.09811 A17 2.08928 0.00000 0.00012 -0.00008 0.00004 2.08932 A18 2.09582 -0.00002 -0.00008 0.00000 -0.00007 2.09575 A19 2.09400 -0.00001 -0.00000 -0.00001 -0.00002 2.09398 A20 2.09474 -0.00001 -0.00006 -0.00005 -0.00011 2.09464 A21 2.09444 0.00002 0.00006 0.00007 0.00013 2.09457 A22 2.09300 -0.00001 0.00000 -0.00006 -0.00006 2.09293 A23 2.09611 0.00003 0.00006 0.00012 0.00018 2.09629 A24 2.09407 -0.00002 -0.00006 -0.00005 -0.00012 2.09396 A25 2.10478 0.00004 0.00003 0.00004 0.00007 2.10485 A26 2.07395 -0.00001 0.00005 -0.00005 -0.00000 2.07395 A27 2.10445 -0.00003 -0.00008 0.00001 -0.00007 2.10438 A28 2.08761 -0.00022 -0.00049 0.00058 0.00008 2.08770 A29 2.11762 0.00019 0.00012 -0.00030 -0.00019 2.11743 A30 2.07767 0.00003 0.00037 -0.00028 0.00009 2.07776 A31 2.10378 0.00000 -0.00020 0.00011 -0.00009 2.10369 A32 2.09217 0.00000 0.00024 -0.00005 0.00019 2.09237 A33 2.08723 -0.00000 -0.00004 -0.00006 -0.00010 2.08713 A34 2.09804 -0.00002 -0.00000 0.00002 0.00002 2.09806 A35 2.08830 0.00000 -0.00007 0.00003 -0.00003 2.08827 A36 2.09684 0.00001 0.00007 -0.00005 0.00002 2.09685 A37 2.08536 0.00001 0.00002 -0.00002 0.00000 2.08536 A38 2.09827 0.00001 0.00002 0.00007 0.00009 2.09836 A39 2.09956 -0.00001 -0.00003 -0.00006 -0.00009 2.09947 A40 2.10119 0.00000 0.00004 -0.00002 0.00002 2.10121 A41 2.09600 -0.00001 0.00001 -0.00006 -0.00004 2.09596 A42 2.08600 0.00001 -0.00005 0.00007 0.00002 2.08601 A43 2.10032 -0.00002 -0.00023 0.00018 -0.00004 2.10028 A44 2.08891 0.00000 -0.00019 -0.00008 -0.00027 2.08864 A45 2.09393 0.00002 0.00042 -0.00010 0.00032 2.09425 A46 1.89458 0.00010 0.00008 0.00052 0.00060 1.89517 D1 -1.42638 -0.00011 -0.01044 -0.00098 -0.01144 -1.43782 D2 1.71270 -0.00008 -0.00836 -0.00005 -0.00844 1.70426 D3 0.74161 0.00003 -0.01094 -0.00009 -0.01101 0.73060 D4 -2.40249 0.00006 -0.00886 0.00084 -0.00801 -2.41050 D5 2.82487 0.00001 -0.00960 -0.00097 -0.01055 2.81432 D6 -0.31923 0.00004 -0.00752 -0.00004 -0.00755 -0.32678 D7 -0.94183 0.00015 0.01573 0.00066 0.01639 -0.92544 D8 2.22578 0.00014 0.01608 0.00100 0.01708 2.24285 D9 3.14073 0.00002 0.01550 -0.00002 0.01549 -3.12697 D10 0.02515 0.00001 0.01585 0.00032 0.01618 0.04132 D11 1.04744 -0.00003 0.01450 0.00019 0.01468 1.06212 D12 -2.06814 -0.00003 0.01485 0.00053 0.01537 -2.05277 D13 1.19450 0.00001 0.00356 -0.00153 0.00203 1.19653 D14 -2.90632 -0.00005 0.00168 -0.00018 0.00149 -2.90483 D15 -0.83112 0.00003 0.00248 -0.00025 0.00224 -0.82888 D16 0.24138 0.00003 0.02554 -0.00056 0.02499 0.26637 D17 -2.92833 0.00005 0.02388 0.00076 0.02465 -2.90369 D18 -2.89761 -0.00000 0.02341 -0.00153 0.02188 -2.87573 D19 0.21586 0.00002 0.02175 -0.00020 0.02154 0.23740 D20 3.10376 0.00003 -0.00041 0.00053 0.00012 3.10388 D21 -0.03508 0.00004 0.00027 0.00157 0.00184 -0.03324 D22 -0.00940 0.00001 0.00127 -0.00080 0.00047 -0.00893 D23 3.13495 0.00002 0.00195 0.00023 0.00219 3.13714 D24 -3.11776 -0.00003 -0.00003 -0.00069 -0.00073 -3.11849 D25 0.02631 -0.00002 0.00091 -0.00094 -0.00003 0.02627 D26 -0.00314 -0.00000 -0.00163 0.00058 -0.00105 -0.00419 D27 3.14093 0.00001 -0.00069 0.00034 -0.00035 3.14057 D28 0.01439 -0.00001 -0.00008 0.00057 0.00049 0.01488 D29 -3.13077 -0.00001 -0.00024 0.00046 0.00022 -3.13055 D30 -3.12994 -0.00002 -0.00076 -0.00046 -0.00121 -3.13116 D31 0.00808 -0.00002 -0.00091 -0.00057 -0.00148 0.00660 D32 -0.00678 -0.00000 -0.00078 -0.00010 -0.00088 -0.00766 D33 3.13394 -0.00001 -0.00009 -0.00073 -0.00082 3.13312 D34 3.13839 0.00000 -0.00062 0.00001 -0.00061 3.13778 D35 -0.00407 -0.00000 0.00006 -0.00061 -0.00055 -0.00462 D36 -0.00575 0.00001 0.00042 -0.00012 0.00031 -0.00544 D37 3.13802 0.00001 0.00041 0.00007 0.00047 3.13849 D38 3.13672 0.00001 -0.00026 0.00050 0.00024 3.13697 D39 -0.00269 0.00001 -0.00028 0.00069 0.00041 -0.00229 D40 0.01070 -0.00001 0.00079 -0.00012 0.00066 0.01137 D41 -3.13341 -0.00002 -0.00016 0.00012 -0.00004 -3.13345 D42 -3.13306 -0.00000 0.00081 -0.00031 0.00050 -3.13256 D43 0.00601 -0.00001 -0.00014 -0.00006 -0.00021 0.00580 D44 -3.12137 -0.00002 0.00019 0.00054 0.00073 -3.12064 D45 0.01679 -0.00001 0.00083 0.00002 0.00085 0.01764 D46 -0.00519 -0.00001 -0.00015 0.00020 0.00005 -0.00514 D47 3.13296 0.00000 0.00049 -0.00031 0.00018 3.13314 D48 3.12023 0.00001 -0.00016 -0.00043 -0.00059 3.11965 D49 -0.01423 0.00002 -0.00060 -0.00037 -0.00096 -0.01520 D50 0.00451 0.00001 0.00021 -0.00011 0.00010 0.00461 D51 -3.12996 0.00001 -0.00024 -0.00004 -0.00028 -3.13024 D52 0.00157 0.00001 0.00006 -0.00015 -0.00009 0.00149 D53 3.14061 0.00001 0.00053 -0.00020 0.00033 3.14094 D54 -3.13659 -0.00000 -0.00057 0.00036 -0.00021 -3.13680 D55 0.00245 -0.00000 -0.00010 0.00031 0.00020 0.00265 D56 0.00276 -0.00000 -0.00003 -0.00001 -0.00003 0.00273 D57 3.14114 -0.00000 -0.00007 0.00033 0.00026 3.14139 D58 -3.13626 -0.00001 -0.00050 0.00005 -0.00045 -3.13671 D59 0.00211 -0.00000 -0.00054 0.00039 -0.00016 0.00195 D60 -0.00344 -0.00000 0.00008 0.00010 0.00018 -0.00325 D61 3.13632 -0.00000 -0.00004 0.00010 0.00006 3.13638 D62 3.14138 -0.00000 0.00012 -0.00023 -0.00011 3.14127 D63 -0.00206 -0.00001 0.00000 -0.00023 -0.00023 -0.00229 D64 -0.00022 -0.00000 -0.00017 -0.00005 -0.00022 -0.00044 D65 3.13422 -0.00001 0.00027 -0.00011 0.00016 3.13438 D66 -3.13999 0.00000 -0.00005 -0.00004 -0.00009 -3.14008 D67 -0.00554 -0.00001 0.00039 -0.00011 0.00028 -0.00526 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.070749 0.001800 NO RMS Displacement 0.019155 0.001200 NO Predicted change in Energy=-3.230648D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.314617 0.024499 0.022006 2 6 0 0.267609 0.386978 1.525945 3 6 0 1.414430 0.102888 2.434579 4 6 0 2.697963 -0.209023 1.969671 5 6 0 3.736177 -0.419904 2.869533 6 6 0 3.502885 -0.339865 4.239320 7 6 0 2.226376 -0.038301 4.712122 8 6 0 1.192653 0.187779 3.816177 9 1 0 0.199555 0.429996 4.171336 10 1 0 2.041761 0.021701 5.777775 11 1 0 4.312776 -0.512582 4.938034 12 1 0 4.727968 -0.650577 2.500374 13 1 0 2.890579 -0.283666 0.910327 14 8 0 -0.749711 0.916926 1.943463 15 6 0 1.046939 1.092044 -0.780251 16 6 0 0.653963 2.429052 -0.671235 17 6 0 1.292663 3.415562 -1.413458 18 6 0 2.332704 3.079919 -2.277178 19 6 0 2.724090 1.750649 -2.393029 20 6 0 2.085457 0.760433 -1.649368 21 1 0 2.390580 -0.272107 -1.749469 22 1 0 3.528808 1.477859 -3.065637 23 1 0 2.830593 3.848584 -2.855956 24 1 0 0.975998 4.447390 -1.318297 25 1 0 -0.156914 2.700942 -0.005733 26 8 0 0.893028 -1.248862 -0.229499 27 1 0 0.297613 -1.928875 0.107179 28 1 0 -0.735400 0.024562 -0.286990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547719 0.000000 3 C 2.652592 1.490477 0.000000 4 C 3.086790 2.541404 1.400316 0.000000 5 C 4.473587 3.806213 2.419300 1.390004 0.000000 6 C 5.299392 4.284591 2.795490 2.411706 1.391814 7 C 5.065171 3.764220 2.422063 2.787934 2.412520 8 C 3.897864 2.478013 1.401858 2.415160 2.781174 9 H 4.170684 2.646616 2.144585 3.390828 3.863252 10 H 6.009319 4.621591 3.402513 3.871110 3.394691 11 H 6.359330 5.367955 3.878982 3.392779 2.149361 12 H 5.106438 4.681970 3.398761 2.144187 1.083115 13 H 2.742200 2.776458 2.156799 1.079297 2.138244 14 O 2.370910 1.220698 2.363759 3.626968 4.771573 15 C 1.523011 2.534366 3.383579 3.461318 4.779008 16 C 2.525394 3.024390 3.954167 4.255792 5.491233 17 C 3.810044 4.343172 5.078979 5.153450 6.247046 18 C 4.323715 5.097087 5.648593 5.383891 6.380215 19 C 3.823290 4.822059 5.266510 4.782692 5.781884 20 C 2.543809 3.677860 4.190616 3.796373 4.953639 21 H 2.745126 3.958501 4.312742 3.732354 4.813279 22 H 4.687944 5.736555 6.050911 5.374961 6.234642 23 H 5.407071 6.144319 6.635172 6.306222 7.198701 24 H 4.668598 5.007841 5.757691 5.954669 6.989068 25 H 2.717804 2.807256 3.895399 4.529949 5.758733 26 O 1.421007 2.479658 3.032556 3.029093 4.286569 27 H 1.955304 2.716058 3.285138 3.491196 4.661687 28 H 1.094538 2.103355 3.469126 4.115223 5.491465 6 7 8 9 10 6 C 0.000000 7 C 1.394259 0.000000 8 C 2.407204 1.386511 0.000000 9 H 3.392536 2.149361 1.082151 0.000000 10 H 2.152314 1.083190 2.143929 2.478119 0.000000 11 H 1.083493 2.151522 3.388840 4.288924 2.479542 12 H 2.149722 3.394801 3.864277 4.946340 4.290574 13 H 3.385302 3.867171 3.398408 4.287785 4.950332 14 O 4.993501 4.175526 2.794904 2.470146 4.826561 15 C 5.768720 5.730175 4.686798 5.067009 6.718855 16 C 6.316392 6.127059 5.044835 5.258632 7.022183 17 C 7.137381 7.093921 6.146354 6.426384 7.987069 18 C 7.451778 7.654078 6.840553 7.290799 8.620882 19 C 6.997487 7.343788 6.583472 7.155997 8.379551 20 C 6.156005 6.412985 5.567514 6.127512 7.463919 21 H 6.091585 6.467904 5.711649 6.352123 7.541047 22 H 7.527761 8.030479 7.381144 8.034657 9.085023 23 H 8.266681 8.529288 7.784709 8.245722 9.476739 24 H 7.758227 7.619109 6.674883 6.846780 8.430707 25 H 6.376607 5.953291 4.769100 4.767827 6.742512 26 O 5.254329 5.259552 4.303627 4.760968 6.246700 27 H 5.465648 5.338529 4.363254 4.700134 6.245195 28 H 6.211549 5.810953 4.536519 4.573312 6.670382 11 12 13 14 15 11 H 0.000000 12 H 2.476614 0.000000 13 H 4.277554 2.457411 0.000000 14 O 6.053075 5.724699 3.969949 0.000000 15 C 6.777854 5.229646 2.854758 3.267603 0.000000 16 C 7.314645 6.011717 3.855209 3.330687 1.397822 17 C 8.055610 6.607033 4.651624 4.656543 2.420758 18 C 8.299762 6.517583 4.667454 5.656291 2.801006 19 C 7.835217 5.807478 3.883081 5.618501 2.418192 20 C 7.069327 5.118024 2.879306 4.579421 1.394220 21 H 6.962425 4.864955 2.706409 4.991289 2.146080 22 H 8.284637 6.078544 4.395293 6.611464 3.395809 23 H 9.053337 7.247948 5.591420 6.666904 3.884390 24 H 8.653156 7.392483 5.569137 5.106989 3.398952 25 H 7.399034 6.432365 4.362828 2.708041 2.153530 26 O 6.240207 4.745199 2.494196 3.480084 2.409741 27 H 6.439300 5.195140 3.174150 3.545053 3.236506 28 H 7.285155 6.170380 3.830965 2.402381 2.135311 16 17 18 19 20 16 C 0.000000 17 C 1.389976 0.000000 18 C 2.412644 1.392966 0.000000 19 C 2.776730 2.404262 1.390526 0.000000 20 C 2.406285 2.780986 2.415635 1.393346 0.000000 21 H 3.387431 3.862282 3.393804 2.148707 1.081323 22 H 3.860397 3.388913 2.149169 1.083691 2.145642 23 H 3.394965 2.152565 1.083384 2.151040 3.398199 24 H 2.143848 1.083514 2.151762 3.388700 3.864474 25 H 1.083669 2.143279 3.391354 3.860365 3.390477 26 O 3.712053 4.828904 5.000400 4.126829 2.734078 27 H 4.441221 5.644950 5.908872 5.067320 3.676169 28 H 2.803488 4.108630 4.765429 4.402595 3.217889 21 22 23 24 25 21 H 0.000000 22 H 2.467842 0.000000 23 H 4.289291 2.480284 0.000000 24 H 4.945766 4.288141 2.482435 0.000000 25 H 4.285949 4.944036 4.285563 2.460975 0.000000 26 O 2.346704 4.735612 6.052800 5.799970 4.093091 27 H 3.251543 5.666853 6.969590 6.568786 4.653444 28 H 3.463900 5.293054 5.825721 4.853234 2.752591 26 27 28 26 O 0.000000 27 H 0.964515 0.000000 28 H 2.068016 2.244638 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632050 1.177854 1.007940 2 6 0 0.599551 1.379709 0.092600 3 6 0 1.655529 0.336010 -0.038254 4 6 0 1.477918 -0.987173 0.384270 5 6 0 2.486641 -1.924232 0.193193 6 6 0 3.686928 -1.549414 -0.403439 7 6 0 3.876490 -0.232327 -0.819740 8 6 0 2.865882 0.700581 -0.644340 9 1 0 2.998791 1.723876 -0.970306 10 1 0 4.810851 0.062386 -1.281706 11 1 0 4.474033 -2.280686 -0.543669 12 1 0 2.336286 -2.947762 0.514001 13 1 0 0.555825 -1.289094 0.856994 14 8 0 0.675178 2.431845 -0.521726 15 6 0 -1.710004 0.359065 0.309971 16 6 0 -2.169409 0.753053 -0.950040 17 6 0 -3.170085 0.034149 -1.593358 18 6 0 -3.727744 -1.088459 -0.985804 19 6 0 -3.277768 -1.481629 0.269784 20 6 0 -2.274326 -0.762618 0.915957 21 1 0 -1.933948 -1.070178 1.895145 22 1 0 -3.708107 -2.350603 0.753603 23 1 0 -4.507842 -1.648887 -1.486894 24 1 0 -3.515850 0.352675 -2.569570 25 1 0 -1.745837 1.627414 -1.430057 26 8 0 -0.309603 0.584154 2.258064 27 1 0 0.204635 1.215697 2.774784 28 1 0 -1.018748 2.189762 1.164526 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9462317 0.3403508 0.3155256 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1010.6092100541 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.12D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632218/Gau-10699.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999997 -0.002212 0.000339 0.000426 Ang= -0.26 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Inv3: Mode=1 IEnd= 13957947. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 476. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 1107 160. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 2147. Iteration 1 A^-1*A deviation from orthogonality is 3.88D-15 for 2045 2043. Error on total polarization charges = 0.01773 SCF Done: E(RB3LYP) = -691.368813013 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0042 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000184684 0.000115118 0.000039749 2 6 -0.000217735 -0.000072088 -0.000016746 3 6 0.000054483 0.000102135 0.000030312 4 6 -0.000077398 -0.000080924 0.000030798 5 6 -0.000009870 -0.000007999 -0.000028386 6 6 -0.000037652 0.000019566 0.000028828 7 6 0.000079316 -0.000012136 0.000014382 8 6 -0.000062867 0.000026366 -0.000096948 9 1 -0.000014974 -0.000007979 0.000020052 10 1 -0.000006603 0.000001191 -0.000002387 11 1 0.000000164 -0.000006016 -0.000008613 12 1 0.000002978 -0.000004381 0.000003082 13 1 -0.000013907 0.000007281 -0.000120690 14 8 0.000126153 -0.000046603 0.000100184 15 6 -0.000095391 0.000010175 0.000016803 16 6 0.000008034 -0.000019836 -0.000008311 17 6 0.000016721 0.000001177 -0.000006812 18 6 -0.000013829 0.000011073 0.000006851 19 6 0.000002539 -0.000026513 0.000005193 20 6 0.000018951 -0.000040970 -0.000013984 21 1 -0.000005716 0.000023475 -0.000000938 22 1 -0.000003086 0.000001945 -0.000000537 23 1 0.000000814 0.000000611 -0.000002422 24 1 0.000000308 -0.000000973 0.000001823 25 1 0.000005071 0.000001254 -0.000010329 26 8 0.000081784 0.000005342 0.000039757 27 1 -0.000020240 -0.000009821 0.000015203 28 1 -0.000002731 0.000009528 -0.000035916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217735 RMS 0.000051476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000342237 RMS 0.000054874 Search for a local minimum. Step number 17 out of a maximum of 152 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 12 13 14 15 16 17 DE= -1.11D-06 DEPred=-3.23D-07 R= 3.42D+00 TightC=F SS= 1.41D+00 RLast= 6.54D-02 DXNew= 1.0490D+00 1.9634D-01 Trust test= 3.42D+00 RLast= 6.54D-02 DXMaxT set to 6.24D-01 ITU= 1 1 -1 1 1 1 1 1 -1 1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00186 0.00388 0.00932 0.01235 0.01653 Eigenvalues --- 0.01671 0.02046 0.02131 0.02168 0.02171 Eigenvalues --- 0.02176 0.02186 0.02189 0.02191 0.02195 Eigenvalues --- 0.02196 0.02198 0.02205 0.02210 0.02215 Eigenvalues --- 0.02224 0.02378 0.03875 0.06367 0.06784 Eigenvalues --- 0.08140 0.15361 0.15819 0.15996 0.15998 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16077 0.16347 0.18409 0.20947 0.21967 Eigenvalues --- 0.22000 0.22013 0.22069 0.22806 0.23843 Eigenvalues --- 0.24236 0.25663 0.27047 0.29385 0.32096 Eigenvalues --- 0.33646 0.34786 0.35472 0.35550 0.35570 Eigenvalues --- 0.35574 0.35582 0.35617 0.35625 0.35654 Eigenvalues --- 0.35850 0.38452 0.39069 0.41064 0.42445 Eigenvalues --- 0.42634 0.42859 0.44879 0.45838 0.46446 Eigenvalues --- 0.46740 0.46871 0.47032 0.47134 0.47745 Eigenvalues --- 0.48827 0.54349 0.95071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.01334422D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13227 0.01124 -0.16934 0.06452 -0.04137 RFO-DIIS coefs: -0.01661 0.05384 -0.03454 Iteration 1 RMS(Cart)= 0.00683822 RMS(Int)= 0.00001069 Iteration 2 RMS(Cart)= 0.00002301 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92476 -0.00005 0.00009 -0.00013 -0.00004 2.92472 R2 2.87807 -0.00005 -0.00030 -0.00004 -0.00035 2.87773 R3 2.68531 0.00002 0.00021 -0.00006 0.00015 2.68547 R4 2.06838 0.00001 -0.00004 0.00006 0.00001 2.06839 R5 2.81659 -0.00016 0.00022 -0.00019 0.00003 2.81662 R6 2.30679 -0.00009 -0.00012 -0.00000 -0.00013 2.30666 R7 2.64621 -0.00007 0.00001 -0.00002 -0.00001 2.64621 R8 2.64913 -0.00007 -0.00012 0.00002 -0.00010 2.64902 R9 2.62673 -0.00002 -0.00000 -0.00003 -0.00003 2.62670 R10 2.03957 0.00011 0.00005 0.00007 0.00012 2.03970 R11 2.63015 0.00003 0.00005 0.00000 0.00005 2.63020 R12 2.04679 0.00000 0.00001 0.00000 0.00001 2.04680 R13 2.63477 -0.00002 -0.00009 0.00001 -0.00007 2.63469 R14 2.04750 -0.00001 -0.00000 -0.00001 -0.00001 2.04750 R15 2.62013 0.00004 0.00010 0.00000 0.00010 2.62023 R16 2.04693 -0.00000 0.00000 -0.00000 0.00000 2.04693 R17 2.04497 0.00002 0.00002 -0.00001 0.00001 2.04497 R18 2.64150 -0.00002 -0.00006 -0.00003 -0.00009 2.64141 R19 2.63469 0.00002 0.00003 0.00004 0.00007 2.63476 R20 2.62667 0.00001 0.00004 -0.00002 0.00003 2.62670 R21 2.04784 -0.00001 0.00003 -0.00002 0.00002 2.04785 R22 2.63232 -0.00001 -0.00002 -0.00001 -0.00003 2.63229 R23 2.04754 -0.00000 -0.00000 -0.00000 -0.00001 2.04754 R24 2.62771 0.00001 0.00005 0.00000 0.00005 2.62776 R25 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 R26 2.63304 -0.00001 -0.00005 -0.00001 -0.00006 2.63298 R27 2.04788 -0.00000 -0.00000 -0.00001 -0.00001 2.04787 R28 2.04340 -0.00002 -0.00000 -0.00003 -0.00003 2.04337 R29 1.82267 0.00002 0.00005 0.00000 0.00005 1.82272 A1 1.94153 0.00013 -0.00047 0.00061 0.00014 1.94167 A2 1.97601 -0.00013 -0.00021 -0.00021 -0.00042 1.97559 A3 1.81849 0.00003 0.00036 -0.00003 0.00033 1.81882 A4 1.91682 -0.00002 0.00020 -0.00015 0.00005 1.91687 A5 1.88865 -0.00005 0.00025 -0.00029 -0.00004 1.88861 A6 1.91832 0.00005 -0.00009 0.00006 -0.00004 1.91829 A7 2.12277 -0.00034 -0.00039 -0.00018 -0.00058 2.12220 A8 2.04805 0.00033 0.00057 0.00006 0.00061 2.04866 A9 2.11236 0.00001 -0.00014 0.00012 -0.00003 2.11232 A10 2.14757 -0.00017 0.00019 -0.00017 0.00002 2.14759 A11 2.05731 0.00007 -0.00026 0.00015 -0.00011 2.05720 A12 2.07796 0.00010 0.00009 0.00003 0.00013 2.07809 A13 2.09842 -0.00004 -0.00011 0.00003 -0.00008 2.09834 A14 2.10000 -0.00002 -0.00016 0.00001 -0.00015 2.09986 A15 2.08475 0.00006 0.00027 -0.00004 0.00023 2.08498 A16 2.09811 -0.00001 0.00008 -0.00006 0.00001 2.09812 A17 2.08932 0.00001 -0.00002 0.00007 0.00005 2.08937 A18 2.09575 0.00000 -0.00005 -0.00001 -0.00006 2.09568 A19 2.09398 0.00002 -0.00003 0.00006 0.00003 2.09401 A20 2.09464 -0.00001 -0.00000 -0.00006 -0.00006 2.09457 A21 2.09457 -0.00000 0.00003 0.00000 0.00003 2.09461 A22 2.09293 -0.00001 -0.00001 -0.00001 -0.00001 2.09292 A23 2.09629 0.00001 0.00006 0.00003 0.00009 2.09638 A24 2.09396 -0.00001 -0.00005 -0.00002 -0.00007 2.09389 A25 2.10485 -0.00006 -0.00002 -0.00005 -0.00006 2.10478 A26 2.07395 0.00004 0.00013 -0.00001 0.00012 2.07407 A27 2.10438 0.00002 -0.00011 0.00006 -0.00005 2.10433 A28 2.08770 0.00007 -0.00015 0.00005 -0.00010 2.08760 A29 2.11743 -0.00007 0.00007 -0.00000 0.00007 2.11749 A30 2.07776 -0.00000 0.00010 -0.00005 0.00004 2.07780 A31 2.10369 -0.00000 -0.00003 0.00002 -0.00002 2.10367 A32 2.09237 0.00000 0.00009 -0.00005 0.00003 2.09240 A33 2.08713 -0.00000 -0.00005 0.00003 -0.00002 2.08711 A34 2.09806 0.00000 -0.00004 0.00003 -0.00002 2.09804 A35 2.08827 -0.00000 0.00002 -0.00003 -0.00001 2.08826 A36 2.09685 -0.00000 0.00002 0.00000 0.00002 2.09688 A37 2.08536 -0.00000 0.00005 -0.00002 0.00003 2.08539 A38 2.09836 0.00000 -0.00001 0.00001 0.00000 2.09836 A39 2.09947 -0.00000 -0.00005 0.00001 -0.00004 2.09943 A40 2.10121 -0.00000 -0.00001 -0.00002 -0.00003 2.10119 A41 2.09596 -0.00000 -0.00004 0.00001 -0.00004 2.09592 A42 2.08601 0.00000 0.00005 0.00001 0.00006 2.08608 A43 2.10028 0.00000 -0.00006 0.00004 -0.00002 2.10026 A44 2.08864 0.00000 -0.00010 0.00013 0.00003 2.08867 A45 2.09425 -0.00001 0.00016 -0.00017 -0.00001 2.09424 A46 1.89517 -0.00002 0.00010 -0.00026 -0.00015 1.89502 D1 -1.43782 0.00001 0.00501 -0.00011 0.00490 -1.43292 D2 1.70426 -0.00000 0.00410 0.00001 0.00410 1.70837 D3 0.73060 -0.00001 0.00474 0.00002 0.00476 0.73536 D4 -2.41050 -0.00003 0.00382 0.00013 0.00396 -2.40654 D5 2.81432 -0.00001 0.00474 -0.00004 0.00470 2.81902 D6 -0.32678 -0.00003 0.00383 0.00007 0.00390 -0.32288 D7 -0.92544 -0.00006 -0.00298 -0.00001 -0.00300 -0.92844 D8 2.24285 -0.00006 -0.00371 0.00018 -0.00353 2.23932 D9 -3.12697 0.00003 -0.00251 -0.00008 -0.00259 -3.12956 D10 0.04132 0.00003 -0.00324 0.00011 -0.00312 0.03820 D11 1.06212 0.00002 -0.00266 0.00011 -0.00255 1.05957 D12 -2.05277 0.00002 -0.00339 0.00031 -0.00308 -2.05586 D13 1.19653 -0.00003 -0.00055 -0.00032 -0.00088 1.19565 D14 -2.90483 0.00003 -0.00118 0.00022 -0.00096 -2.90579 D15 -0.82888 -0.00001 -0.00081 -0.00020 -0.00101 -0.82989 D16 0.26637 -0.00008 -0.01049 -0.00024 -0.01073 0.25564 D17 -2.90369 -0.00004 -0.00951 0.00024 -0.00927 -2.91296 D18 -2.87573 -0.00006 -0.00954 -0.00036 -0.00990 -2.88563 D19 0.23740 -0.00003 -0.00855 0.00011 -0.00844 0.22896 D20 3.10388 0.00002 0.00117 0.00040 0.00157 3.10545 D21 -0.03324 0.00002 0.00115 0.00017 0.00132 -0.03192 D22 -0.00893 -0.00001 0.00018 -0.00008 0.00010 -0.00883 D23 3.13714 -0.00001 0.00016 -0.00031 -0.00015 3.13699 D24 -3.11849 -0.00001 -0.00067 -0.00028 -0.00095 -3.11944 D25 0.02627 -0.00001 -0.00081 -0.00005 -0.00086 0.02542 D26 -0.00419 0.00002 0.00027 0.00017 0.00044 -0.00375 D27 3.14057 0.00002 0.00013 0.00040 0.00054 3.14111 D28 0.01488 0.00000 -0.00042 -0.00003 -0.00044 0.01443 D29 -3.13055 0.00000 -0.00043 0.00000 -0.00043 -3.13098 D30 -3.13116 -0.00000 -0.00040 0.00020 -0.00020 -3.13136 D31 0.00660 -0.00000 -0.00041 0.00023 -0.00018 0.00642 D32 -0.00766 0.00001 0.00020 0.00004 0.00025 -0.00741 D33 3.13312 -0.00000 0.00021 -0.00006 0.00015 3.13327 D34 3.13778 0.00001 0.00021 0.00002 0.00023 3.13801 D35 -0.00462 -0.00000 0.00022 -0.00009 0.00013 -0.00449 D36 -0.00544 -0.00000 0.00025 0.00004 0.00029 -0.00515 D37 3.13849 -0.00001 0.00020 -0.00021 -0.00001 3.13849 D38 3.13697 0.00000 0.00024 0.00015 0.00039 3.13736 D39 -0.00229 -0.00000 0.00020 -0.00011 0.00009 -0.00219 D40 0.01137 -0.00001 -0.00049 -0.00015 -0.00064 0.01073 D41 -3.13345 -0.00001 -0.00035 -0.00039 -0.00074 -3.13419 D42 -3.13256 -0.00000 -0.00044 0.00010 -0.00034 -3.13290 D43 0.00580 -0.00000 -0.00030 -0.00013 -0.00044 0.00537 D44 -3.12064 -0.00000 -0.00060 -0.00007 -0.00067 -3.12131 D45 0.01764 -0.00000 -0.00070 0.00007 -0.00063 0.01701 D46 -0.00514 -0.00000 0.00011 -0.00026 -0.00015 -0.00529 D47 3.13314 -0.00000 0.00001 -0.00012 -0.00011 3.13303 D48 3.11965 0.00001 0.00049 0.00009 0.00058 3.12023 D49 -0.01520 0.00000 0.00034 0.00027 0.00060 -0.01460 D50 0.00461 0.00000 -0.00023 0.00028 0.00005 0.00466 D51 -3.13024 -0.00000 -0.00038 0.00046 0.00007 -3.13016 D52 0.00149 0.00000 0.00009 0.00005 0.00013 0.00162 D53 3.14094 0.00000 0.00003 0.00006 0.00009 3.14103 D54 -3.13680 0.00000 0.00018 -0.00009 0.00009 -3.13671 D55 0.00265 0.00000 0.00013 -0.00008 0.00005 0.00270 D56 0.00273 -0.00000 -0.00016 0.00014 -0.00001 0.00271 D57 3.14139 -0.00000 -0.00008 0.00002 -0.00006 3.14133 D58 -3.13671 0.00000 -0.00011 0.00013 0.00002 -3.13669 D59 0.00195 0.00000 -0.00003 0.00000 -0.00002 0.00193 D60 -0.00325 -0.00000 0.00004 -0.00012 -0.00008 -0.00334 D61 3.13638 0.00000 0.00008 -0.00015 -0.00007 3.13631 D62 3.14127 -0.00000 -0.00004 0.00001 -0.00003 3.14123 D63 -0.00229 0.00000 0.00000 -0.00002 -0.00002 -0.00231 D64 -0.00044 -0.00000 0.00016 -0.00009 0.00006 -0.00038 D65 3.13438 0.00000 0.00031 -0.00027 0.00004 3.13443 D66 -3.14008 -0.00000 0.00011 -0.00006 0.00005 -3.14003 D67 -0.00526 0.00000 0.00027 -0.00024 0.00003 -0.00523 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.028977 0.001800 NO RMS Displacement 0.006834 0.001200 NO Predicted change in Energy=-1.447642D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.312904 0.022803 0.020721 2 6 0 0.264480 0.382677 1.525219 3 6 0 1.413136 0.101936 2.432602 4 6 0 2.694737 -0.215778 1.966306 5 6 0 3.734383 -0.424937 2.864893 6 6 0 3.504507 -0.336857 4.234793 7 6 0 2.229986 -0.029240 4.708942 8 6 0 1.194662 0.194511 3.814177 9 1 0 0.202924 0.440704 4.170410 10 1 0 2.047965 0.037035 5.774670 11 1 0 4.315570 -0.508125 4.932497 12 1 0 4.724653 -0.660546 2.494751 13 1 0 2.884496 -0.296448 0.906824 14 8 0 -0.754460 0.908189 1.944193 15 6 0 1.046229 1.091281 -0.779025 16 6 0 0.651150 2.427691 -0.670896 17 6 0 1.291324 3.415330 -1.410365 18 6 0 2.334842 3.081332 -2.270493 19 6 0 2.728278 1.752572 -2.385573 20 6 0 2.088260 0.761281 -1.644599 21 1 0 2.395012 -0.270820 -1.744051 22 1 0 3.535690 1.481119 -3.055482 23 1 0 2.833850 3.850852 -2.847171 24 1 0 0.973052 4.446722 -1.315875 25 1 0 -0.162494 2.698299 -0.008240 26 8 0 0.891486 -1.250360 -0.231848 27 1 0 0.295858 -1.930640 0.103987 28 1 0 -0.736720 0.023417 -0.289627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547697 0.000000 3 C 2.652157 1.490493 0.000000 4 C 3.084696 2.541427 1.400312 0.000000 5 C 4.471722 3.806204 2.419226 1.389988 0.000000 6 C 5.298498 4.284541 2.795401 2.411725 1.391843 7 C 5.065306 3.764171 2.422019 2.787981 2.412530 8 C 3.898370 2.477898 1.401803 2.415199 2.781193 9 H 4.172128 2.646544 2.144610 3.390895 3.863277 10 H 6.009872 4.621485 3.402446 3.871158 3.394735 11 H 6.358361 5.367905 3.878888 3.392764 2.149345 12 H 5.104049 4.682034 3.398733 2.144208 1.083121 13 H 2.738646 2.776347 2.156759 1.079361 2.138422 14 O 2.371269 1.220631 2.363696 3.627774 4.772276 15 C 1.522827 2.534322 3.380528 3.458732 4.775272 16 C 2.525119 3.025643 3.952398 4.256643 5.490502 17 C 3.809797 4.343852 5.075610 5.153293 6.244519 18 C 4.323482 5.096721 5.643176 5.380607 6.373760 19 C 3.823138 4.820913 5.260134 4.776441 5.772451 20 C 2.543724 3.676583 4.184985 3.789604 4.944932 21 H 2.745143 3.956558 4.306676 3.722851 4.802086 22 H 4.687863 5.734998 6.043711 5.367031 6.222810 23 H 5.406841 6.143915 6.629389 6.302888 7.191732 24 H 4.668334 5.009027 5.755164 5.956158 6.988335 25 H 2.717557 2.809966 3.896334 4.533701 5.761522 26 O 1.421088 2.479360 3.033169 3.025550 4.284062 27 H 1.955291 2.715201 3.286658 3.487636 4.659742 28 H 1.094544 2.103601 3.469665 4.113557 5.490244 6 7 8 9 10 6 C 0.000000 7 C 1.394220 0.000000 8 C 2.407208 1.386565 0.000000 9 H 3.392521 2.149382 1.082154 0.000000 10 H 2.152332 1.083190 2.143934 2.478058 0.000000 11 H 1.083488 2.151504 3.388864 4.288929 2.479615 12 H 2.149715 3.394782 3.864303 4.946373 4.290588 13 H 3.385472 3.867284 3.398424 4.287798 4.950446 14 O 4.993574 4.174868 2.793788 2.468029 4.825458 15 C 5.763773 5.724913 4.682279 5.062738 6.713108 16 C 6.312697 6.121428 5.039680 5.252358 7.015101 17 C 7.130560 7.084636 6.138311 6.417014 7.975595 18 C 7.441160 7.641934 6.830590 7.280331 8.606665 19 C 6.985520 7.331800 6.573921 7.146980 8.366329 20 C 6.146455 6.404100 5.560395 6.121405 7.454644 21 H 6.081276 6.459622 5.705373 6.347627 7.533020 22 H 7.513595 8.017002 7.370752 8.025167 9.070297 23 H 8.254750 8.515551 7.773630 8.233913 9.460389 24 H 7.752471 7.610029 6.666922 6.836710 8.418824 25 H 6.376707 5.951070 4.766728 4.763547 6.738731 26 O 5.254831 5.262520 4.306958 4.765888 6.250846 27 H 5.468010 5.344323 4.369168 4.708259 6.252861 28 H 6.211939 5.812901 4.538802 4.577007 6.673107 11 12 13 14 15 11 H 0.000000 12 H 2.476526 0.000000 13 H 4.277712 2.457694 0.000000 14 O 6.053190 5.725794 3.971055 0.000000 15 C 6.772604 5.226596 2.854313 3.269850 0.000000 16 C 7.310608 6.012649 3.859788 3.335163 1.397773 17 C 8.048072 6.606848 4.656700 4.660907 2.420717 18 C 8.287976 6.513094 4.669781 5.659497 2.800947 19 C 7.822045 5.798812 3.881078 5.620437 2.418180 20 C 7.059072 5.109440 2.874464 4.580619 1.394256 21 H 6.951341 4.852479 2.695810 4.991230 2.146115 22 H 8.268803 6.066749 4.391317 6.612895 3.395828 23 H 9.039878 7.243202 5.594206 6.670262 3.884334 24 H 8.646681 7.394563 5.575990 5.112099 3.398904 25 H 7.398992 6.436692 4.369210 2.714206 2.153514 26 O 6.240650 4.740822 2.485681 3.479026 2.409695 27 H 6.441750 5.190676 3.164835 3.542382 3.236475 28 H 7.285516 6.168238 3.827141 2.402725 2.135122 16 17 18 19 20 16 C 0.000000 17 C 1.389989 0.000000 18 C 2.412629 1.392948 0.000000 19 C 2.776754 2.404294 1.390553 0.000000 20 C 2.406305 2.780998 2.415612 1.393313 0.000000 21 H 3.387429 3.862276 3.393771 2.148658 1.081305 22 H 3.860417 3.388917 2.149169 1.083688 2.145648 23 H 3.394958 2.152551 1.083387 2.151045 3.398165 24 H 2.143853 1.083510 2.151756 3.388733 3.864482 25 H 1.083677 2.143286 3.391340 3.860398 3.390516 26 O 3.711951 4.828813 5.000290 4.126735 2.734015 27 H 4.440914 5.644786 5.908932 5.067606 3.676507 28 H 2.802156 4.107808 4.765413 4.403314 3.218836 21 22 23 24 25 21 H 0.000000 22 H 2.467850 0.000000 23 H 4.289246 2.480243 0.000000 24 H 4.945756 4.288140 2.482438 0.000000 25 H 4.285970 4.944064 4.285555 2.460966 0.000000 26 O 2.346668 4.735578 6.052690 5.799871 4.093015 27 H 3.252183 5.667349 6.969676 6.568511 4.652929 28 H 3.465497 5.294178 5.825741 4.852023 2.750255 26 27 28 26 O 0.000000 27 H 0.964541 0.000000 28 H 2.068066 2.244880 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632862 1.181858 1.006269 2 6 0 0.599879 1.382767 0.092294 3 6 0 1.653734 0.336887 -0.038452 4 6 0 1.477241 -0.983272 0.393875 5 6 0 2.484379 -1.922281 0.204132 6 6 0 3.681775 -1.552443 -0.401418 7 6 0 3.870092 -0.238423 -0.827722 8 6 0 2.861198 0.696554 -0.653042 9 1 0 2.993430 1.717650 -0.986112 10 1 0 4.802179 0.052486 -1.296643 11 1 0 4.467597 -2.285268 -0.540699 12 1 0 2.335143 -2.943451 0.532902 13 1 0 0.557245 -1.281101 0.873379 14 8 0 0.678088 2.434940 -0.521511 15 6 0 -1.708806 0.360134 0.309049 16 6 0 -2.169355 0.752412 -0.951023 17 6 0 -3.167832 0.030297 -1.594190 18 6 0 -3.722169 -1.093746 -0.986292 19 6 0 -3.271127 -1.485179 0.269487 20 6 0 -2.269835 -0.763032 0.915427 21 1 0 -1.928595 -1.069266 1.894711 22 1 0 -3.698990 -2.355237 0.753545 23 1 0 -4.500588 -1.656651 -1.487220 24 1 0 -3.514480 0.347481 -2.570522 25 1 0 -1.748421 1.627924 -1.431285 26 8 0 -0.311061 0.591540 2.258251 27 1 0 0.202501 1.224784 2.773609 28 1 0 -1.021109 2.193614 1.160030 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9438690 0.3409918 0.3160236 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1010.7666194070 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.12D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632218/Gau-10699.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.001198 -0.000020 -0.000053 Ang= 0.14 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Inv3: Mode=1 IEnd= 13893312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2134. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1248 702. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2134. Iteration 1 A^-1*A deviation from orthogonality is 1.04D-14 for 2104 2090. Error on total polarization charges = 0.01772 SCF Done: E(RB3LYP) = -691.368814833 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069137 0.000076761 0.000011116 2 6 -0.000045743 -0.000056440 0.000006523 3 6 -0.000015405 0.000039570 0.000008392 4 6 -0.000013366 -0.000019846 0.000007828 5 6 0.000003096 -0.000003190 -0.000013672 6 6 -0.000007266 0.000011112 0.000004663 7 6 0.000010135 -0.000006842 -0.000001487 8 6 0.000003444 -0.000001156 -0.000008497 9 1 -0.000003758 0.000002070 0.000004969 10 1 0.000002504 0.000000783 -0.000000687 11 1 0.000002630 -0.000002888 -0.000002299 12 1 -0.000000200 -0.000000303 0.000000901 13 1 0.000000511 -0.000005874 -0.000008702 14 8 0.000024056 0.000000222 0.000030774 15 6 -0.000027022 0.000000118 -0.000009146 16 6 0.000013001 -0.000002868 -0.000005637 17 6 0.000004261 0.000001182 -0.000003782 18 6 -0.000004122 0.000005572 -0.000001203 19 6 -0.000003268 -0.000005018 -0.000001835 20 6 -0.000006720 -0.000009120 -0.000006486 21 1 -0.000004497 0.000011822 -0.000006604 22 1 -0.000001714 -0.000001349 -0.000000705 23 1 -0.000000266 0.000000603 0.000000240 24 1 -0.000000239 0.000001383 -0.000001000 25 1 0.000000360 0.000000519 -0.000000215 26 8 0.000006161 -0.000027193 0.000013776 27 1 -0.000003065 -0.000012020 0.000001043 28 1 -0.000002644 0.000002392 -0.000018268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076761 RMS 0.000016893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071491 RMS 0.000012339 Search for a local minimum. Step number 18 out of a maximum of 152 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 12 13 14 15 16 17 18 DE= -1.82D-06 DEPred=-1.45D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-02 DXNew= 1.0490D+00 7.0676D-02 Trust test= 1.26D+00 RLast= 2.36D-02 DXMaxT set to 6.24D-01 ITU= 1 1 1 -1 1 1 1 1 1 -1 1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00190 0.00359 0.00918 0.01236 0.01629 Eigenvalues --- 0.01690 0.02056 0.02132 0.02165 0.02172 Eigenvalues --- 0.02175 0.02187 0.02190 0.02191 0.02195 Eigenvalues --- 0.02196 0.02198 0.02206 0.02212 0.02216 Eigenvalues --- 0.02225 0.02352 0.03843 0.06426 0.06793 Eigenvalues --- 0.08073 0.15471 0.15780 0.15975 0.15996 Eigenvalues --- 0.15998 0.16001 0.16005 0.16008 0.16012 Eigenvalues --- 0.16077 0.16372 0.18546 0.21221 0.21934 Eigenvalues --- 0.22001 0.22005 0.22113 0.22429 0.23621 Eigenvalues --- 0.24468 0.25804 0.26792 0.29081 0.32247 Eigenvalues --- 0.33825 0.34787 0.35471 0.35554 0.35571 Eigenvalues --- 0.35573 0.35590 0.35623 0.35631 0.35660 Eigenvalues --- 0.35839 0.37371 0.39548 0.41340 0.42446 Eigenvalues --- 0.42619 0.42805 0.45212 0.45767 0.46342 Eigenvalues --- 0.46721 0.46869 0.47016 0.47141 0.47775 Eigenvalues --- 0.50625 0.54343 0.94963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.74025618D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95491 0.18155 -0.10856 -0.05241 0.03537 RFO-DIIS coefs: -0.02076 -0.00721 0.03459 -0.01749 Iteration 1 RMS(Cart)= 0.00222595 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92472 0.00002 0.00003 0.00002 0.00005 2.92477 R2 2.87773 0.00001 -0.00007 0.00001 -0.00006 2.87767 R3 2.68547 0.00004 0.00003 0.00003 0.00006 2.68552 R4 2.06839 0.00001 -0.00004 0.00004 0.00000 2.06839 R5 2.81662 -0.00003 0.00006 -0.00006 0.00000 2.81663 R6 2.30666 -0.00001 -0.00002 0.00001 -0.00001 2.30665 R7 2.64621 -0.00001 0.00000 0.00000 0.00001 2.64621 R8 2.64902 -0.00001 -0.00004 0.00003 -0.00001 2.64902 R9 2.62670 -0.00001 -0.00000 -0.00001 -0.00002 2.62668 R10 2.03970 0.00001 -0.00001 0.00003 0.00002 2.03972 R11 2.63020 0.00000 0.00002 -0.00001 0.00002 2.63022 R12 2.04680 -0.00000 0.00001 -0.00001 -0.00000 2.04680 R13 2.63469 -0.00001 -0.00003 0.00001 -0.00003 2.63467 R14 2.04750 0.00000 -0.00000 0.00000 0.00000 2.04750 R15 2.62023 0.00000 0.00004 -0.00001 0.00003 2.62026 R16 2.04693 -0.00000 0.00000 -0.00000 0.00000 2.04693 R17 2.04497 0.00001 -0.00000 0.00001 0.00000 2.04498 R18 2.64141 -0.00000 -0.00000 0.00000 -0.00000 2.64141 R19 2.63476 0.00000 -0.00002 0.00002 -0.00001 2.63476 R20 2.62670 0.00000 0.00001 -0.00000 0.00001 2.62670 R21 2.04785 -0.00000 0.00002 -0.00001 0.00001 2.04786 R22 2.63229 -0.00001 0.00000 -0.00001 -0.00001 2.63228 R23 2.04754 0.00000 -0.00000 0.00000 0.00000 2.04754 R24 2.62776 0.00000 0.00001 0.00001 0.00001 2.62778 R25 2.04730 0.00000 -0.00000 0.00000 0.00000 2.04731 R26 2.63298 0.00000 -0.00001 0.00000 -0.00001 2.63297 R27 2.04787 -0.00000 -0.00000 -0.00000 -0.00000 2.04787 R28 2.04337 -0.00001 0.00000 -0.00001 -0.00001 2.04336 R29 1.82272 0.00001 0.00002 -0.00000 0.00002 1.82274 A1 1.94167 0.00007 -0.00040 0.00045 0.00005 1.94172 A2 1.97559 -0.00004 0.00017 -0.00017 0.00000 1.97559 A3 1.81882 -0.00000 -0.00006 0.00005 -0.00001 1.81882 A4 1.91687 -0.00000 0.00016 -0.00012 0.00004 1.91691 A5 1.88861 -0.00003 0.00012 -0.00018 -0.00006 1.88855 A6 1.91829 0.00001 -0.00000 -0.00003 -0.00003 1.91825 A7 2.12220 -0.00002 -0.00001 -0.00002 -0.00003 2.12216 A8 2.04866 0.00005 0.00007 0.00001 0.00007 2.04874 A9 2.11232 -0.00003 -0.00005 0.00001 -0.00004 2.11228 A10 2.14759 -0.00002 0.00013 -0.00012 0.00001 2.14760 A11 2.05720 0.00001 -0.00015 0.00014 -0.00001 2.05719 A12 2.07809 0.00001 0.00003 -0.00002 0.00001 2.07810 A13 2.09834 0.00000 -0.00004 0.00004 -0.00000 2.09834 A14 2.09986 0.00000 -0.00009 0.00002 -0.00007 2.09979 A15 2.08498 -0.00000 0.00013 -0.00006 0.00007 2.08505 A16 2.09812 -0.00000 0.00003 -0.00003 -0.00000 2.09812 A17 2.08937 0.00000 -0.00001 0.00003 0.00002 2.08940 A18 2.09568 -0.00000 -0.00002 0.00000 -0.00002 2.09566 A19 2.09401 0.00000 -0.00002 0.00002 0.00000 2.09401 A20 2.09457 -0.00000 -0.00000 -0.00002 -0.00002 2.09455 A21 2.09461 0.00000 0.00002 -0.00000 0.00002 2.09462 A22 2.09292 0.00000 -0.00000 0.00001 0.00000 2.09293 A23 2.09638 0.00000 0.00003 -0.00001 0.00002 2.09640 A24 2.09389 -0.00000 -0.00003 0.00000 -0.00003 2.09386 A25 2.10478 -0.00001 -0.00000 -0.00001 -0.00001 2.10477 A26 2.07407 0.00000 0.00005 -0.00001 0.00004 2.07411 A27 2.10433 0.00000 -0.00004 0.00002 -0.00003 2.10431 A28 2.08760 0.00001 -0.00011 0.00008 -0.00004 2.08756 A29 2.11749 -0.00000 0.00007 -0.00003 0.00004 2.11753 A30 2.07780 -0.00001 0.00005 -0.00005 -0.00000 2.07780 A31 2.10367 0.00001 -0.00002 0.00003 0.00001 2.10369 A32 2.09240 -0.00000 0.00003 -0.00003 0.00000 2.09240 A33 2.08711 -0.00000 -0.00002 0.00000 -0.00002 2.08709 A34 2.09804 0.00000 -0.00002 0.00001 -0.00001 2.09803 A35 2.08826 0.00000 0.00001 -0.00001 0.00000 2.08827 A36 2.09688 -0.00000 0.00001 -0.00000 0.00001 2.09689 A37 2.08539 -0.00000 0.00002 -0.00002 -0.00000 2.08539 A38 2.09836 0.00000 0.00000 -0.00000 0.00000 2.09836 A39 2.09943 0.00000 -0.00003 0.00002 -0.00000 2.09943 A40 2.10119 0.00000 0.00000 0.00001 0.00001 2.10119 A41 2.09592 -0.00000 -0.00002 0.00001 -0.00001 2.09592 A42 2.08608 -0.00000 0.00001 -0.00001 -0.00000 2.08607 A43 2.10026 0.00000 -0.00003 0.00003 -0.00000 2.10025 A44 2.08867 0.00000 -0.00004 0.00006 0.00002 2.08869 A45 2.09424 -0.00001 0.00007 -0.00009 -0.00002 2.09422 A46 1.89502 0.00001 0.00011 -0.00006 0.00005 1.89507 D1 -1.43292 -0.00001 0.00135 0.00000 0.00135 -1.43157 D2 1.70837 -0.00002 0.00112 -0.00006 0.00106 1.70943 D3 0.73536 0.00001 0.00138 0.00006 0.00145 0.73681 D4 -2.40654 0.00000 0.00115 0.00000 0.00115 -2.40539 D5 2.81902 -0.00000 0.00143 -0.00003 0.00140 2.82043 D6 -0.32288 -0.00001 0.00120 -0.00009 0.00111 -0.32177 D7 -0.92844 -0.00000 -0.00033 -0.00005 -0.00038 -0.92882 D8 2.23932 0.00000 -0.00064 0.00024 -0.00041 2.23891 D9 -3.12956 0.00000 -0.00039 -0.00006 -0.00045 -3.13001 D10 0.03820 0.00001 -0.00070 0.00022 -0.00048 0.03772 D11 1.05957 0.00001 -0.00055 0.00015 -0.00040 1.05917 D12 -2.05586 0.00002 -0.00086 0.00044 -0.00042 -2.05628 D13 1.19565 -0.00003 0.00001 -0.00009 -0.00008 1.19557 D14 -2.90579 0.00003 -0.00026 0.00028 0.00002 -2.90578 D15 -0.82989 -0.00000 -0.00002 -0.00003 -0.00005 -0.82995 D16 0.25564 -0.00002 -0.00360 -0.00012 -0.00372 0.25193 D17 -2.91296 -0.00002 -0.00322 -0.00019 -0.00342 -2.91637 D18 -2.88563 -0.00001 -0.00336 -0.00005 -0.00341 -2.88904 D19 0.22896 -0.00001 -0.00298 -0.00013 -0.00311 0.22584 D20 3.10545 0.00000 0.00052 -0.00014 0.00038 3.10583 D21 -0.03192 0.00000 0.00056 -0.00022 0.00034 -0.03157 D22 -0.00883 -0.00001 0.00015 -0.00007 0.00008 -0.00875 D23 3.13699 -0.00001 0.00018 -0.00014 0.00004 3.13703 D24 -3.11944 0.00000 -0.00031 0.00010 -0.00021 -3.11965 D25 0.02542 -0.00000 -0.00035 0.00010 -0.00025 0.02516 D26 -0.00375 0.00001 0.00005 0.00003 0.00008 -0.00367 D27 3.14111 0.00000 0.00001 0.00003 0.00003 3.14114 D28 0.01443 0.00000 -0.00020 0.00003 -0.00017 0.01426 D29 -3.13098 0.00000 -0.00021 0.00008 -0.00013 -3.13111 D30 -3.13136 0.00000 -0.00023 0.00010 -0.00013 -3.13149 D31 0.00642 0.00000 -0.00024 0.00015 -0.00010 0.00632 D32 -0.00741 0.00000 0.00005 0.00005 0.00010 -0.00731 D33 3.13327 -0.00000 0.00006 0.00001 0.00007 3.13334 D34 3.13801 0.00000 0.00006 0.00000 0.00007 3.13808 D35 -0.00449 -0.00000 0.00007 -0.00004 0.00003 -0.00446 D36 -0.00515 -0.00000 0.00014 -0.00009 0.00005 -0.00509 D37 3.13849 -0.00000 0.00014 -0.00006 0.00009 3.13857 D38 3.13736 -0.00000 0.00013 -0.00005 0.00009 3.13744 D39 -0.00219 0.00000 0.00013 -0.00002 0.00012 -0.00208 D40 0.01073 -0.00000 -0.00020 0.00005 -0.00015 0.01058 D41 -3.13419 0.00000 -0.00015 0.00005 -0.00010 -3.13429 D42 -3.13290 -0.00000 -0.00020 0.00002 -0.00018 -3.13308 D43 0.00537 -0.00000 -0.00015 0.00002 -0.00013 0.00524 D44 -3.12131 0.00000 -0.00024 0.00020 -0.00003 -3.12135 D45 0.01701 0.00000 -0.00028 0.00018 -0.00009 0.01692 D46 -0.00529 -0.00000 0.00006 -0.00007 -0.00001 -0.00530 D47 3.13303 -0.00000 0.00003 -0.00009 -0.00007 3.13296 D48 3.12023 -0.00000 0.00020 -0.00019 0.00001 3.12024 D49 -0.01460 -0.00000 0.00017 -0.00012 0.00005 -0.01455 D50 0.00466 0.00000 -0.00010 0.00009 -0.00002 0.00465 D51 -3.13016 0.00000 -0.00014 0.00016 0.00003 -3.13014 D52 0.00162 0.00000 0.00002 -0.00001 0.00002 0.00164 D53 3.14103 -0.00000 0.00002 -0.00003 -0.00001 3.14102 D54 -3.13671 0.00000 0.00006 0.00001 0.00007 -3.13664 D55 0.00270 0.00000 0.00005 -0.00001 0.00004 0.00275 D56 0.00271 0.00000 -0.00007 0.00008 0.00001 0.00272 D57 3.14133 0.00000 -0.00002 0.00003 0.00001 3.14134 D58 -3.13669 0.00000 -0.00007 0.00010 0.00004 -3.13665 D59 0.00193 0.00000 -0.00001 0.00005 0.00004 0.00197 D60 -0.00334 -0.00000 0.00003 -0.00006 -0.00003 -0.00337 D61 3.13631 -0.00000 0.00003 -0.00004 -0.00002 3.13629 D62 3.14123 -0.00000 -0.00002 -0.00002 -0.00003 3.14120 D63 -0.00231 -0.00000 -0.00002 0.00001 -0.00002 -0.00233 D64 -0.00038 -0.00000 0.00006 -0.00002 0.00004 -0.00034 D65 3.13443 -0.00000 0.00009 -0.00009 -0.00000 3.13442 D66 -3.14003 0.00000 0.00006 -0.00004 0.00002 -3.14001 D67 -0.00523 -0.00000 0.00010 -0.00011 -0.00002 -0.00525 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.011027 0.001800 NO RMS Displacement 0.002226 0.001200 NO Predicted change in Energy=-7.572775D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.312726 0.022069 0.020144 2 6 0 0.263756 0.381049 1.524863 3 6 0 1.412796 0.101376 2.432094 4 6 0 2.693795 -0.218550 1.965650 5 6 0 3.733760 -0.427005 2.864017 6 6 0 3.504837 -0.335817 4.233883 7 6 0 2.230945 -0.025907 4.708187 8 6 0 1.195254 0.196966 3.813607 9 1 0 0.203981 0.444828 4.169981 10 1 0 2.049661 0.042870 5.773882 11 1 0 4.316173 -0.506485 4.931418 12 1 0 4.723550 -0.664463 2.493775 13 1 0 2.882756 -0.301500 0.906190 14 8 0 -0.755761 0.905209 1.944109 15 6 0 1.046230 1.091012 -0.778757 16 6 0 0.650703 2.427265 -0.670336 17 6 0 1.291044 3.415401 -1.409004 18 6 0 2.335175 3.082047 -2.268631 19 6 0 2.729047 1.753436 -2.384022 20 6 0 2.088882 0.761662 -1.643827 21 1 0 2.395994 -0.270301 -1.743542 22 1 0 3.536931 1.482486 -3.053563 23 1 0 2.834328 3.851941 -2.844685 24 1 0 0.972402 4.446659 -1.314299 25 1 0 -0.163466 2.697371 -0.008115 26 8 0 0.891381 -1.250983 -0.232983 27 1 0 0.295670 -1.931487 0.102279 28 1 0 -0.736791 0.022852 -0.290575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547722 0.000000 3 C 2.652158 1.490495 0.000000 4 C 3.084215 2.541437 1.400315 0.000000 5 C 4.471326 3.806207 2.419219 1.389980 0.000000 6 C 5.298420 4.284541 2.795393 2.411726 1.391853 7 C 5.065531 3.764172 2.422018 2.787983 2.412529 8 C 3.898692 2.477886 1.401799 2.415207 2.781200 9 H 4.172733 2.646562 2.144632 3.390917 3.863285 10 H 6.010231 4.621470 3.402436 3.871160 3.394744 11 H 6.358268 5.367906 3.878881 3.392756 2.149341 12 H 5.103484 4.682056 3.398737 2.144215 1.083121 13 H 2.737668 2.776290 2.156728 1.079371 2.138469 14 O 2.371338 1.220625 2.363665 3.628049 4.772507 15 C 1.522797 2.534360 3.379839 3.458497 4.774621 16 C 2.525066 3.025826 3.951660 4.257110 5.490332 17 C 3.809760 4.343983 5.074605 5.153795 6.244170 18 C 4.323454 5.096740 5.641985 5.380677 6.372877 19 C 3.823121 4.820838 5.258972 4.775941 5.771108 20 C 2.543724 3.676486 4.184041 3.788808 4.943604 21 H 2.745191 3.956408 4.305898 3.721487 4.800393 22 H 4.687856 5.734878 6.042503 5.366274 6.221146 23 H 5.406814 6.143930 6.628113 6.303013 7.190802 24 H 4.668287 5.009212 5.754206 5.956965 6.988278 25 H 2.717499 2.810319 3.895948 4.534566 5.761879 26 O 1.421118 2.479408 3.033708 3.024666 4.283628 27 H 1.955356 2.715251 3.287634 3.486733 4.659520 28 H 1.094547 2.103620 3.469843 4.113119 5.489959 6 7 8 9 10 6 C 0.000000 7 C 1.394206 0.000000 8 C 2.407211 1.386579 0.000000 9 H 3.392512 2.149381 1.082155 0.000000 10 H 2.152333 1.083190 2.143931 2.478024 0.000000 11 H 1.083489 2.151503 3.388876 4.288928 2.479640 12 H 2.149709 3.394769 3.864310 4.946382 4.290584 13 H 3.385514 3.867297 3.398412 4.287793 4.950461 14 O 4.993587 4.174627 2.793400 2.467299 4.825058 15 C 5.762565 5.723427 4.680954 5.061319 6.711376 16 C 6.311265 6.119127 5.037510 5.249599 7.012159 17 C 7.128442 7.081387 6.135402 6.413352 7.971406 18 C 7.438588 7.638470 6.827644 7.276856 8.602333 19 C 6.983086 7.328955 6.571584 7.144464 8.362954 20 C 6.144662 6.402229 5.558870 6.119935 7.452558 21 H 6.079756 6.458465 5.704561 6.347132 7.531911 22 H 7.510934 8.014088 7.368448 8.022773 9.066877 23 H 8.251850 8.511618 7.770344 8.229987 9.455391 24 H 7.750331 7.606452 6.663705 6.832456 8.414045 25 H 6.375832 5.949198 4.764840 4.760826 6.736157 26 O 5.255528 5.264067 4.308571 4.768059 6.252847 27 H 5.469467 5.347047 4.371901 4.711845 6.256329 28 H 6.212147 5.813558 4.539539 4.578174 6.674006 11 12 13 14 15 11 H 0.000000 12 H 2.476493 0.000000 13 H 4.277752 2.457782 0.000000 14 O 6.053215 5.726155 3.971426 0.000000 15 C 6.771309 5.226265 2.854990 3.270428 0.000000 16 C 7.309049 6.013191 3.861820 3.336184 1.397772 17 C 8.045716 6.607501 4.659294 4.661957 2.420728 18 C 8.285084 6.513154 4.672015 5.660361 2.800950 19 C 7.819327 5.798032 3.882252 5.621040 2.418171 20 C 7.057115 5.108333 2.874568 4.581036 1.394253 21 H 6.949673 4.850539 2.694251 4.991408 2.146124 22 H 8.265781 6.065510 4.392061 6.613409 3.395819 23 H 9.036566 7.243357 5.596649 6.671171 3.884338 24 H 8.644271 7.395682 5.578982 5.113281 3.398914 25 H 7.398031 6.437726 4.371345 2.715482 2.153519 26 O 6.241355 4.739697 2.482902 3.478789 2.409728 27 H 6.443264 5.189482 3.161667 3.541848 3.236521 28 H 7.285729 6.167684 3.826038 2.402650 2.135053 16 17 18 19 20 16 C 0.000000 17 C 1.389992 0.000000 18 C 2.412619 1.392944 0.000000 19 C 2.776738 2.404296 1.390560 0.000000 20 C 2.406299 2.781010 2.415621 1.393310 0.000000 21 H 3.387429 3.862283 3.393767 2.148639 1.081300 22 H 3.860400 3.388914 2.149170 1.083687 2.145644 23 H 3.394954 2.152550 1.083388 2.151050 3.398171 24 H 2.143858 1.083510 2.151758 3.388739 3.864494 25 H 1.083682 2.143282 3.391329 3.860386 3.390516 26 O 3.711969 4.828860 5.000355 4.126804 2.734087 27 H 4.440912 5.644816 5.909003 5.067708 3.676622 28 H 2.801885 4.107600 4.765328 4.403347 3.218938 21 22 23 24 25 21 H 0.000000 22 H 2.467824 0.000000 23 H 4.289234 2.480241 0.000000 24 H 4.945763 4.288142 2.482446 0.000000 25 H 4.285980 4.944051 4.285549 2.460959 0.000000 26 O 2.346782 4.735658 6.052756 5.799908 4.093015 27 H 3.252377 5.667480 6.969750 6.568516 4.652883 28 H 3.465746 5.294274 5.825658 4.851743 2.749825 26 27 28 26 O 0.000000 27 H 0.964551 0.000000 28 H 2.068071 2.244939 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633221 1.182738 1.005957 2 6 0 0.599988 1.383496 0.092536 3 6 0 1.653382 0.337156 -0.038256 4 6 0 1.477640 -0.982032 0.397335 5 6 0 2.484386 -1.921495 0.207816 6 6 0 3.680601 -1.553097 -0.400957 7 6 0 3.868145 -0.240068 -0.830600 8 6 0 2.859675 0.695396 -0.655964 9 1 0 2.991368 1.715744 -0.991532 10 1 0 4.799275 0.049725 -1.302106 11 1 0 4.466101 -2.286291 -0.540112 12 1 0 2.335795 -2.941903 0.539235 13 1 0 0.558500 -1.278678 0.879233 14 8 0 0.678843 2.435755 -0.521026 15 6 0 -1.708521 0.360249 0.308710 16 6 0 -2.168833 0.751883 -0.951649 17 6 0 -3.166724 0.029064 -1.594941 18 6 0 -3.720716 -1.095047 -0.986862 19 6 0 -3.269927 -1.485829 0.269217 20 6 0 -2.269204 -0.762992 0.915262 21 1 0 -1.928185 -1.068741 1.894768 22 1 0 -3.697543 -2.355927 0.753418 23 1 0 -4.498673 -1.658515 -1.487877 24 1 0 -3.513197 0.345769 -2.571491 25 1 0 -1.748214 1.627484 -1.432033 26 8 0 -0.311909 0.593394 2.258558 27 1 0 0.201182 1.227142 2.773785 28 1 0 -1.021917 2.194458 1.158830 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9431678 0.3411235 0.3161585 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1010.7912237557 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.13D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632218/Gau-10699.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000335 0.000023 -0.000023 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13880403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2138. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2143 353. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2145. Iteration 1 A^-1*A deviation from orthogonality is 7.81D-15 for 1306 1277. Error on total polarization charges = 0.01772 SCF Done: E(RB3LYP) = -691.368815022 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032117 0.000065117 0.000007976 2 6 -0.000013076 -0.000054167 0.000013982 3 6 -0.000026454 0.000026155 0.000002698 4 6 -0.000000918 0.000002827 -0.000002353 5 6 0.000007523 -0.000001844 -0.000003963 6 6 0.000004444 0.000002751 -0.000005655 7 6 -0.000010985 0.000002858 -0.000005200 8 6 0.000020025 -0.000011139 0.000011902 9 1 -0.000001270 0.000001565 -0.000000577 10 1 0.000004347 -0.000001852 -0.000000136 11 1 0.000001953 -0.000001300 -0.000000850 12 1 -0.000000347 0.000000898 -0.000001031 13 1 0.000005049 -0.000013576 0.000014674 14 8 0.000006429 0.000009620 0.000007976 15 6 -0.000016505 0.000000902 -0.000006152 16 6 0.000009373 -0.000001797 -0.000005281 17 6 0.000001889 -0.000001338 -0.000002378 18 6 -0.000001176 0.000001231 -0.000002163 19 6 -0.000001596 0.000000467 -0.000001818 20 6 -0.000008047 -0.000003216 -0.000009317 21 1 -0.000004577 0.000007681 -0.000006099 22 1 -0.000001122 -0.000001444 -0.000001071 23 1 -0.000001135 0.000000148 -0.000000276 24 1 0.000000304 0.000001012 -0.000000527 25 1 0.000001213 0.000000096 0.000002127 26 8 -0.000004590 -0.000027965 0.000009971 27 1 -0.000001208 -0.000002019 -0.000000575 28 1 -0.000001662 -0.000001673 -0.000015886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065117 RMS 0.000012710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056833 RMS 0.000009861 Search for a local minimum. Step number 19 out of a maximum of 152 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 12 13 14 15 16 17 18 19 DE= -1.89D-07 DEPred=-7.57D-08 R= 2.50D+00 Trust test= 2.50D+00 RLast= 7.63D-03 DXMaxT set to 6.24D-01 ITU= 0 1 1 1 -1 1 1 1 1 1 -1 1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00179 0.00312 0.00848 0.01242 0.01631 Eigenvalues --- 0.01728 0.02056 0.02140 0.02164 0.02173 Eigenvalues --- 0.02174 0.02187 0.02190 0.02192 0.02194 Eigenvalues --- 0.02196 0.02198 0.02207 0.02215 0.02216 Eigenvalues --- 0.02225 0.02332 0.03838 0.06338 0.06786 Eigenvalues --- 0.08011 0.15455 0.15705 0.15952 0.15995 Eigenvalues --- 0.15999 0.16001 0.16003 0.16005 0.16013 Eigenvalues --- 0.16085 0.16376 0.17729 0.21057 0.21922 Eigenvalues --- 0.21997 0.22007 0.22140 0.22356 0.23548 Eigenvalues --- 0.24624 0.25916 0.26670 0.28851 0.32255 Eigenvalues --- 0.33705 0.34625 0.35466 0.35556 0.35572 Eigenvalues --- 0.35573 0.35595 0.35623 0.35643 0.35671 Eigenvalues --- 0.35834 0.36874 0.39976 0.41271 0.42444 Eigenvalues --- 0.42591 0.42775 0.45456 0.45721 0.46408 Eigenvalues --- 0.46727 0.46879 0.47014 0.47168 0.47794 Eigenvalues --- 0.53941 0.54464 0.94911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-9.32195289D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.80373 0.56523 -0.24697 -0.12200 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00086782 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92477 0.00003 -0.00008 0.00006 -0.00001 2.92476 R2 2.87767 0.00001 -0.00003 0.00004 0.00001 2.87767 R3 2.68552 0.00003 -0.00003 0.00007 0.00004 2.68556 R4 2.06839 0.00001 -0.00000 0.00001 0.00001 2.06841 R5 2.81663 0.00000 0.00002 -0.00005 -0.00004 2.81659 R6 2.30665 0.00000 -0.00003 0.00003 -0.00000 2.30665 R7 2.64621 0.00001 -0.00000 0.00000 0.00000 2.64621 R8 2.64902 0.00000 -0.00005 0.00003 -0.00001 2.64900 R9 2.62668 -0.00000 -0.00003 0.00001 -0.00002 2.62666 R10 2.03972 -0.00001 0.00001 0.00000 0.00001 2.03973 R11 2.63022 -0.00001 0.00004 -0.00002 0.00002 2.63024 R12 2.04680 -0.00000 0.00000 -0.00001 -0.00000 2.04680 R13 2.63467 0.00000 -0.00004 0.00002 -0.00002 2.63465 R14 2.04750 0.00000 -0.00000 0.00000 0.00000 2.04750 R15 2.62026 -0.00001 0.00005 -0.00003 0.00002 2.62027 R16 2.04693 -0.00000 0.00000 -0.00000 -0.00000 2.04693 R17 2.04498 0.00000 -0.00001 0.00001 0.00000 2.04498 R18 2.64141 -0.00000 -0.00002 0.00002 0.00000 2.64141 R19 2.63476 0.00001 0.00001 -0.00001 0.00000 2.63476 R20 2.62670 0.00000 0.00001 -0.00000 0.00001 2.62671 R21 2.04786 -0.00000 0.00000 0.00000 0.00000 2.04786 R22 2.63228 -0.00000 -0.00000 -0.00000 -0.00001 2.63228 R23 2.04754 0.00000 -0.00000 0.00000 0.00000 2.04754 R24 2.62778 -0.00000 0.00001 0.00000 0.00001 2.62778 R25 2.04731 0.00000 0.00000 -0.00000 0.00000 2.04731 R26 2.63297 0.00000 -0.00001 0.00001 -0.00000 2.63297 R27 2.04787 0.00000 -0.00000 0.00000 -0.00000 2.04787 R28 2.04336 -0.00001 -0.00001 -0.00000 -0.00001 2.04335 R29 1.82274 0.00000 0.00001 -0.00000 0.00001 1.82275 A1 1.94172 0.00006 -0.00012 0.00030 0.00019 1.94191 A2 1.97559 -0.00003 -0.00001 -0.00005 -0.00006 1.97552 A3 1.81882 -0.00001 0.00001 -0.00007 -0.00006 1.81876 A4 1.91691 0.00000 0.00006 -0.00001 0.00005 1.91696 A5 1.88855 -0.00003 0.00002 -0.00011 -0.00009 1.88846 A6 1.91825 0.00000 0.00004 -0.00007 -0.00003 1.91822 A7 2.12216 0.00004 -0.00017 0.00010 -0.00007 2.12210 A8 2.04874 -0.00001 0.00013 -0.00007 0.00007 2.04880 A9 2.11228 -0.00003 0.00004 -0.00003 0.00000 2.11229 A10 2.14760 0.00001 0.00005 -0.00010 -0.00005 2.14754 A11 2.05719 0.00000 -0.00008 0.00012 0.00004 2.05723 A12 2.07810 -0.00001 0.00004 -0.00002 0.00002 2.07812 A13 2.09834 0.00001 -0.00003 0.00003 0.00000 2.09834 A14 2.09979 0.00001 -0.00003 0.00002 -0.00001 2.09977 A15 2.08505 -0.00001 0.00006 -0.00004 0.00001 2.08506 A16 2.09812 -0.00000 0.00001 -0.00002 -0.00001 2.09811 A17 2.08940 0.00000 0.00002 0.00000 0.00002 2.08942 A18 2.09566 0.00000 -0.00003 0.00002 -0.00001 2.09565 A19 2.09401 -0.00000 0.00001 0.00000 0.00001 2.09402 A20 2.09455 0.00000 -0.00003 0.00001 -0.00002 2.09453 A21 2.09462 -0.00000 0.00002 -0.00001 0.00001 2.09464 A22 2.09293 0.00000 -0.00001 0.00001 0.00000 2.09293 A23 2.09640 -0.00000 0.00005 -0.00003 0.00001 2.09641 A24 2.09386 0.00000 -0.00004 0.00002 -0.00002 2.09384 A25 2.10477 0.00001 -0.00001 -0.00000 -0.00002 2.10475 A26 2.07411 -0.00001 0.00003 -0.00001 0.00003 2.07413 A27 2.10431 -0.00000 -0.00002 0.00001 -0.00001 2.10429 A28 2.08756 0.00001 -0.00002 0.00006 0.00004 2.08760 A29 2.11753 0.00000 -0.00001 -0.00002 -0.00003 2.11750 A30 2.07780 -0.00001 0.00003 -0.00004 -0.00001 2.07779 A31 2.10369 0.00001 -0.00002 0.00003 0.00001 2.10370 A32 2.09240 -0.00000 0.00004 -0.00002 0.00001 2.09241 A33 2.08709 -0.00000 -0.00002 -0.00001 -0.00002 2.08707 A34 2.09803 0.00000 -0.00000 0.00000 0.00000 2.09803 A35 2.08827 -0.00000 -0.00001 0.00000 -0.00001 2.08826 A36 2.09689 -0.00000 0.00001 -0.00000 0.00000 2.09689 A37 2.08539 -0.00000 0.00001 -0.00002 -0.00001 2.08538 A38 2.09836 0.00000 0.00001 -0.00000 0.00001 2.09837 A39 2.09943 0.00000 -0.00002 0.00003 0.00000 2.09943 A40 2.10119 0.00000 -0.00001 0.00002 0.00001 2.10120 A41 2.09592 -0.00000 -0.00002 0.00001 -0.00000 2.09591 A42 2.08607 -0.00000 0.00003 -0.00003 -0.00001 2.08607 A43 2.10025 0.00001 -0.00001 0.00002 0.00000 2.10025 A44 2.08869 0.00000 -0.00003 0.00003 0.00001 2.08870 A45 2.09422 -0.00001 0.00004 -0.00005 -0.00001 2.09421 A46 1.89507 0.00000 0.00001 0.00002 0.00003 1.89509 D1 -1.43157 -0.00001 0.00015 0.00013 0.00028 -1.43128 D2 1.70943 -0.00002 0.00028 0.00002 0.00029 1.70972 D3 0.73681 0.00002 0.00013 0.00031 0.00044 0.73725 D4 -2.40539 0.00001 0.00026 0.00019 0.00045 -2.40494 D5 2.82043 -0.00000 0.00017 0.00016 0.00033 2.82076 D6 -0.32177 -0.00001 0.00030 0.00004 0.00034 -0.32143 D7 -0.92882 0.00000 0.00097 0.00012 0.00108 -0.92774 D8 2.23891 0.00001 0.00086 0.00039 0.00125 2.24017 D9 -3.13001 0.00000 0.00102 -0.00003 0.00100 -3.12901 D10 0.03772 0.00001 0.00091 0.00025 0.00116 0.03889 D11 1.05917 0.00001 0.00093 0.00013 0.00106 1.06023 D12 -2.05628 0.00002 0.00082 0.00041 0.00123 -2.05505 D13 1.19557 -0.00003 -0.00006 0.00002 -0.00004 1.19553 D14 -2.90578 0.00003 -0.00018 0.00037 0.00019 -2.90558 D15 -0.82995 -0.00000 -0.00009 0.00018 0.00010 -0.82985 D16 0.25193 -0.00001 -0.00018 0.00012 -0.00006 0.25186 D17 -2.91637 -0.00001 0.00026 -0.00027 -0.00001 -2.91638 D18 -2.88904 0.00000 -0.00031 0.00024 -0.00007 -2.88912 D19 0.22584 0.00000 0.00012 -0.00014 -0.00002 0.22582 D20 3.10583 -0.00000 0.00052 -0.00050 0.00002 3.10584 D21 -0.03157 -0.00001 0.00065 -0.00053 0.00012 -0.03145 D22 -0.00875 -0.00000 0.00008 -0.00012 -0.00004 -0.00879 D23 3.13703 -0.00001 0.00021 -0.00014 0.00007 3.13710 D24 -3.11965 0.00000 -0.00040 0.00039 -0.00001 -3.11966 D25 0.02516 0.00000 -0.00027 0.00026 -0.00001 0.02515 D26 -0.00367 0.00000 0.00002 0.00002 0.00004 -0.00363 D27 3.14114 0.00000 0.00015 -0.00011 0.00004 3.14118 D28 0.01426 0.00000 -0.00007 0.00007 0.00000 0.01427 D29 -3.13111 0.00000 -0.00011 0.00012 0.00002 -3.13109 D30 -3.13149 0.00000 -0.00020 0.00010 -0.00010 -3.13159 D31 0.00632 0.00000 -0.00023 0.00015 -0.00008 0.00624 D32 -0.00731 0.00000 -0.00004 0.00007 0.00003 -0.00728 D33 3.13334 -0.00000 -0.00006 0.00004 -0.00002 3.13332 D34 3.13808 0.00000 -0.00000 0.00001 0.00001 3.13809 D35 -0.00446 -0.00000 -0.00002 -0.00001 -0.00004 -0.00450 D36 -0.00509 -0.00000 0.00014 -0.00016 -0.00002 -0.00512 D37 3.13857 -0.00000 0.00004 -0.00004 0.00000 3.13857 D38 3.13744 -0.00000 0.00016 -0.00013 0.00002 3.13747 D39 -0.00208 0.00000 0.00006 -0.00001 0.00005 -0.00203 D40 0.01058 -0.00000 -0.00013 0.00011 -0.00001 0.01057 D41 -3.13429 0.00000 -0.00026 0.00024 -0.00001 -3.13430 D42 -3.13308 -0.00000 -0.00003 -0.00001 -0.00004 -3.13312 D43 0.00524 0.00000 -0.00016 0.00012 -0.00004 0.00520 D44 -3.12135 0.00000 -0.00015 0.00032 0.00017 -3.12118 D45 0.01692 0.00000 -0.00011 0.00022 0.00011 0.01703 D46 -0.00530 -0.00000 -0.00005 0.00005 0.00000 -0.00529 D47 3.13296 -0.00000 -0.00000 -0.00005 -0.00005 3.13291 D48 3.12024 -0.00000 0.00014 -0.00031 -0.00017 3.12007 D49 -0.01455 -0.00000 0.00010 -0.00026 -0.00016 -0.01471 D50 0.00465 0.00000 0.00003 -0.00003 0.00000 0.00465 D51 -3.13014 0.00000 -0.00001 0.00001 0.00000 -3.13014 D52 0.00164 0.00000 0.00004 -0.00004 -0.00000 0.00163 D53 3.14102 0.00000 0.00008 -0.00009 -0.00001 3.14101 D54 -3.13664 0.00000 -0.00001 0.00006 0.00005 -3.13659 D55 0.00275 0.00000 0.00003 0.00001 0.00005 0.00279 D56 0.00272 0.00000 -0.00001 0.00001 0.00000 0.00272 D57 3.14134 -0.00000 0.00001 0.00001 0.00002 3.14136 D58 -3.13665 0.00000 -0.00005 0.00006 0.00001 -3.13665 D59 0.00197 0.00000 -0.00004 0.00006 0.00003 0.00199 D60 -0.00337 -0.00000 -0.00000 0.00001 0.00000 -0.00336 D61 3.13629 -0.00000 -0.00002 0.00001 -0.00000 3.13629 D62 3.14120 0.00000 -0.00002 0.00000 -0.00002 3.14118 D63 -0.00233 -0.00000 -0.00003 0.00001 -0.00002 -0.00235 D64 -0.00034 -0.00000 -0.00001 0.00001 -0.00000 -0.00034 D65 3.13442 -0.00000 0.00004 -0.00004 -0.00001 3.13442 D66 -3.14001 0.00000 0.00000 -0.00000 0.00000 -3.14001 D67 -0.00525 -0.00000 0.00005 -0.00005 -0.00000 -0.00525 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003189 0.001800 NO RMS Displacement 0.000868 0.001200 YES Predicted change in Energy=-4.513552D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.312974 0.021897 0.020096 2 6 0 0.263570 0.380704 1.524836 3 6 0 1.412587 0.101371 2.432168 4 6 0 2.693732 -0.218056 1.965779 5 6 0 3.733700 -0.426242 2.864187 6 6 0 3.504636 -0.335280 4.234055 7 6 0 2.230601 -0.025905 4.708299 8 6 0 1.194885 0.196697 3.813666 9 1 0 0.203495 0.444134 4.170012 10 1 0 2.049202 0.042696 5.773987 11 1 0 4.315987 -0.505759 4.931619 12 1 0 4.723610 -0.663296 2.494008 13 1 0 2.882805 -0.300730 0.906310 14 8 0 -0.756213 0.904398 1.944016 15 6 0 1.046497 1.090880 -0.778740 16 6 0 0.651690 2.427278 -0.669488 17 6 0 1.291941 3.415415 -1.408239 18 6 0 2.335269 3.081922 -2.268780 19 6 0 2.728424 1.753168 -2.384995 20 6 0 2.088347 0.761395 -1.644726 21 1 0 2.394901 -0.270667 -1.745097 22 1 0 3.535678 1.482104 -3.055250 23 1 0 2.834367 3.851814 -2.844885 24 1 0 0.973845 4.446782 -1.312878 25 1 0 -0.161886 2.697514 -0.006590 26 8 0 0.891700 -1.251169 -0.232923 27 1 0 0.295901 -1.931704 0.102136 28 1 0 -0.736484 0.022638 -0.290843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547716 0.000000 3 C 2.652085 1.490476 0.000000 4 C 3.084034 2.541383 1.400315 0.000000 5 C 4.471136 3.806157 2.419211 1.389970 0.000000 6 C 5.298276 4.284507 2.795376 2.411718 1.391862 7 C 5.065455 3.764170 2.422007 2.787980 2.412536 8 C 3.898654 2.477892 1.401791 2.415212 2.781213 9 H 4.172778 2.646618 2.144643 3.390932 3.863300 10 H 6.010173 4.621473 3.402422 3.871157 3.394756 11 H 6.358112 5.367873 3.878865 3.392741 2.149338 12 H 5.103278 4.682007 3.398737 2.144218 1.083120 13 H 2.737425 2.776206 2.156726 1.079378 2.138471 14 O 2.371379 1.220625 2.363649 3.628015 4.772488 15 C 1.522800 2.534519 3.379805 3.458190 4.774269 16 C 2.525097 3.025585 3.950833 4.255861 5.488919 17 C 3.809787 4.343955 5.074068 5.152778 6.242928 18 C 4.323469 5.097062 5.642157 5.380505 6.372612 19 C 3.823109 4.821405 5.259745 4.776626 5.771856 20 C 2.543705 3.677072 4.184895 3.789665 4.944489 21 H 2.745163 3.957185 4.307307 3.723260 4.802300 22 H 4.687833 5.735588 6.043650 5.367509 6.222599 23 H 5.406829 6.144271 6.628316 6.302865 7.190555 24 H 4.668316 5.009002 5.753300 5.955527 6.986490 25 H 2.717559 2.809606 3.894414 4.532696 5.759757 26 O 1.421140 2.479369 3.033710 3.024720 4.283639 27 H 1.955397 2.715207 3.287769 3.487025 4.659807 28 H 1.094553 2.103571 3.469798 4.112986 5.489833 6 7 8 9 10 6 C 0.000000 7 C 1.394197 0.000000 8 C 2.407212 1.386588 0.000000 9 H 3.392509 2.149383 1.082157 0.000000 10 H 2.152334 1.083190 2.143928 2.478008 0.000000 11 H 1.083489 2.151503 3.388884 4.288931 2.479657 12 H 2.149710 3.394768 3.864322 4.946396 4.290587 13 H 3.385521 3.867302 3.398415 4.287806 4.950466 14 O 4.993587 4.174660 2.793424 2.467376 4.825097 15 C 5.762334 5.723366 4.681002 5.061530 6.711359 16 C 6.309973 6.118142 5.036787 5.249238 7.011251 17 C 7.127356 7.080664 6.134970 6.413276 7.970761 18 C 7.438518 7.638664 6.827968 7.277392 8.602605 19 C 6.983977 7.329922 6.572499 7.145415 8.363973 20 C 6.145619 6.403203 5.559784 6.120825 7.453546 21 H 6.081606 6.460126 5.705989 6.348363 7.533546 22 H 7.512511 8.015611 7.369776 8.024042 9.068458 23 H 8.251813 8.511865 7.770720 8.230587 9.455729 24 H 7.748644 7.605192 6.662847 6.832036 8.412848 25 H 6.373718 5.947368 4.763325 4.759751 6.734391 26 O 5.255490 5.263991 4.308494 4.767967 6.252748 27 H 5.469670 5.347137 4.371924 4.711768 6.256373 28 H 6.212077 5.813551 4.539547 4.578258 6.674025 11 12 13 14 15 11 H 0.000000 12 H 2.476473 0.000000 13 H 4.277751 2.457804 0.000000 14 O 6.053224 5.726135 3.971350 0.000000 15 C 6.771043 5.225818 2.854470 3.270770 0.000000 16 C 7.307679 6.011646 3.860446 3.336429 1.397772 17 C 8.044517 6.606040 4.658081 4.662376 2.420738 18 C 8.284953 6.512679 4.671544 5.660965 2.800964 19 C 7.820227 5.798684 3.882656 5.621694 2.418173 20 C 7.058071 5.109156 2.875249 4.581597 1.394253 21 H 6.951573 4.852531 2.696092 4.991978 2.146124 22 H 8.267440 6.066976 4.393029 6.614132 3.395818 23 H 9.036463 7.242876 5.596198 6.671814 3.884352 24 H 8.642413 7.393647 5.577436 5.113603 3.398920 25 H 7.395823 6.435534 4.369553 2.715391 2.153526 26 O 6.241303 4.739756 2.483080 3.478670 2.409787 27 H 6.443470 5.189847 3.162095 3.541601 3.236565 28 H 7.285655 6.167539 3.825833 2.402599 2.134995 16 17 18 19 20 16 C 0.000000 17 C 1.389995 0.000000 18 C 2.412619 1.392940 0.000000 19 C 2.776727 2.404289 1.390563 0.000000 20 C 2.406291 2.781008 2.415628 1.393309 0.000000 21 H 3.387422 3.862278 3.393767 2.148631 1.081297 22 H 3.860389 3.388908 2.149171 1.083686 2.145640 23 H 3.394957 2.152551 1.083388 2.151055 3.398178 24 H 2.143858 1.083511 2.151758 3.388737 3.864493 25 H 1.083682 2.143271 3.391321 3.860375 3.390515 26 O 3.712030 4.828930 5.000429 4.126864 2.734148 27 H 4.441026 5.644909 5.909036 5.067669 3.676570 28 H 2.802266 4.107799 4.765199 4.402930 3.218451 21 22 23 24 25 21 H 0.000000 22 H 2.467809 0.000000 23 H 4.289232 2.480245 0.000000 24 H 4.945759 4.288142 2.482453 0.000000 25 H 4.285984 4.944040 4.285541 2.460937 0.000000 26 O 2.346842 4.735709 6.052829 5.799973 4.093087 27 H 3.252248 5.667392 6.969779 6.568634 4.653068 28 H 3.465033 5.293709 5.825521 4.852095 2.750622 26 27 28 26 O 0.000000 27 H 0.964556 0.000000 28 H 2.068072 2.244929 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633125 1.183208 1.005265 2 6 0 0.600270 1.383627 0.092031 3 6 0 1.653465 0.337059 -0.038333 4 6 0 1.477322 -0.981970 0.397579 5 6 0 2.483869 -1.921720 0.208505 6 6 0 3.680293 -1.553757 -0.400144 7 6 0 3.868246 -0.240888 -0.830067 8 6 0 2.859964 0.694873 -0.655867 9 1 0 2.991993 1.715108 -0.991653 10 1 0 4.799529 0.048571 -1.301475 11 1 0 4.465642 -2.287184 -0.538933 12 1 0 2.334982 -2.942012 0.540145 13 1 0 0.557972 -1.278278 0.879298 14 8 0 0.679466 2.435750 -0.521719 15 6 0 -1.708432 0.360449 0.308343 16 6 0 -2.167753 0.750737 -0.952794 17 6 0 -3.165772 0.027761 -1.595718 18 6 0 -3.720886 -1.095171 -0.986494 19 6 0 -3.271080 -1.484612 0.270358 20 6 0 -2.270238 -0.761615 0.916036 21 1 0 -1.930004 -1.066318 1.896138 22 1 0 -3.699570 -2.353781 0.755455 23 1 0 -4.498927 -1.658775 -1.487225 24 1 0 -3.511464 0.343435 -2.572879 25 1 0 -1.746303 1.625444 -1.434077 26 8 0 -0.311948 0.594538 2.258242 27 1 0 0.201004 1.228590 2.773243 28 1 0 -1.021851 2.195008 1.157580 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9431593 0.3411120 0.3161625 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1010.7885058886 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.13D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632218/Gau-10699.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000280 0.000050 0.000074 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13893312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2149. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1902 1117. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2149. Iteration 1 A^-1*A deviation from orthogonality is 1.06D-14 for 1302 1278. Error on total polarization charges = 0.01772 SCF Done: E(RB3LYP) = -691.368815193 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006473 0.000057691 0.000004459 2 6 -0.000000580 -0.000046401 0.000014015 3 6 -0.000024993 0.000018753 0.000001985 4 6 0.000000142 0.000011401 -0.000007874 5 6 0.000009235 -0.000000981 0.000005576 6 6 0.000010510 -0.000004008 -0.000011510 7 6 -0.000019276 0.000007325 -0.000006095 8 6 0.000025481 -0.000011784 0.000018281 9 1 -0.000000365 0.000001858 -0.000002803 10 1 0.000005642 -0.000003223 0.000000366 11 1 0.000001110 0.000000571 0.000000193 12 1 -0.000000453 0.000000821 -0.000002208 13 1 0.000004674 -0.000017211 0.000017094 14 8 0.000003165 0.000008658 0.000001674 15 6 -0.000011906 -0.000002014 -0.000001415 16 6 0.000005470 -0.000001636 -0.000004750 17 6 0.000000462 -0.000002295 -0.000001099 18 6 0.000000752 -0.000001723 -0.000001746 19 6 -0.000000779 0.000003323 -0.000002069 20 6 -0.000006907 -0.000003189 -0.000010086 21 1 -0.000003959 0.000005487 -0.000003120 22 1 -0.000000880 -0.000001418 -0.000001034 23 1 -0.000001842 -0.000000138 -0.000000695 24 1 0.000000890 0.000000706 -0.000000084 25 1 0.000001986 0.000000288 0.000002714 26 8 -0.000001154 -0.000019172 0.000009922 27 1 -0.000001096 0.000003993 -0.000002247 28 1 -0.000001803 -0.000005682 -0.000017446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057691 RMS 0.000011407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044489 RMS 0.000008676 Search for a local minimum. Step number 20 out of a maximum of 152 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 12 13 14 15 16 17 18 19 20 DE= -1.71D-07 DEPred=-4.51D-08 R= 3.78D+00 Trust test= 3.78D+00 RLast= 2.97D-03 DXMaxT set to 6.24D-01 ITU= 0 0 1 1 1 -1 1 1 1 1 1 -1 1 0 1 1 0 -1 0 0 Eigenvalues --- 0.00153 0.00189 0.00804 0.01248 0.01635 Eigenvalues --- 0.01694 0.02029 0.02148 0.02165 0.02174 Eigenvalues --- 0.02177 0.02186 0.02190 0.02193 0.02194 Eigenvalues --- 0.02196 0.02199 0.02208 0.02214 0.02225 Eigenvalues --- 0.02284 0.02330 0.03833 0.06293 0.06748 Eigenvalues --- 0.07925 0.14467 0.15518 0.15928 0.15985 Eigenvalues --- 0.15996 0.16001 0.16005 0.16007 0.16021 Eigenvalues --- 0.16114 0.16227 0.16382 0.20176 0.21932 Eigenvalues --- 0.21995 0.22011 0.22152 0.22419 0.23551 Eigenvalues --- 0.24348 0.25981 0.26865 0.28759 0.31616 Eigenvalues --- 0.33127 0.34494 0.35469 0.35555 0.35573 Eigenvalues --- 0.35574 0.35595 0.35622 0.35637 0.35652 Eigenvalues --- 0.35831 0.36819 0.40382 0.40538 0.42442 Eigenvalues --- 0.42564 0.42750 0.45409 0.45836 0.46502 Eigenvalues --- 0.46802 0.46887 0.47016 0.47209 0.47758 Eigenvalues --- 0.53496 0.55489 0.94910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.22692487D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.68887 -0.36811 0.05509 0.00189 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00281179 RMS(Int)= 0.00000242 Iteration 2 RMS(Cart)= 0.00000421 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92476 0.00002 -0.00000 0.00000 0.00000 2.92476 R2 2.87767 0.00001 0.00001 -0.00004 -0.00003 2.87765 R3 2.68556 0.00001 0.00009 0.00002 0.00011 2.68568 R4 2.06841 0.00001 0.00002 0.00002 0.00004 2.06845 R5 2.81659 0.00001 -0.00007 0.00003 -0.00005 2.81655 R6 2.30665 0.00000 0.00000 -0.00001 -0.00001 2.30664 R7 2.64621 0.00001 0.00000 0.00003 0.00003 2.64625 R8 2.64900 0.00001 -0.00003 -0.00000 -0.00003 2.64897 R9 2.62666 0.00001 -0.00004 0.00001 -0.00003 2.62663 R10 2.03973 -0.00002 0.00003 -0.00002 0.00001 2.03974 R11 2.63024 -0.00001 0.00004 -0.00001 0.00003 2.63027 R12 2.04680 -0.00000 -0.00000 -0.00000 -0.00001 2.04679 R13 2.63465 0.00001 -0.00004 0.00001 -0.00002 2.63463 R14 2.04750 0.00000 0.00000 -0.00000 0.00000 2.04750 R15 2.62027 -0.00001 0.00003 -0.00002 0.00002 2.62029 R16 2.04693 -0.00000 -0.00000 -0.00000 -0.00000 2.04693 R17 2.04498 0.00000 0.00001 -0.00000 0.00001 2.04499 R18 2.64141 -0.00000 0.00000 -0.00002 -0.00001 2.64140 R19 2.63476 0.00001 -0.00000 0.00001 0.00001 2.63477 R20 2.62671 0.00000 0.00001 0.00000 0.00001 2.62672 R21 2.04786 -0.00000 0.00000 0.00000 0.00001 2.04787 R22 2.63228 -0.00000 -0.00001 0.00000 -0.00001 2.63226 R23 2.04754 0.00000 0.00000 -0.00000 0.00000 2.04754 R24 2.62778 -0.00000 0.00001 -0.00001 0.00001 2.62779 R25 2.04731 -0.00000 0.00000 -0.00000 -0.00000 2.04731 R26 2.63297 0.00000 -0.00000 -0.00000 -0.00000 2.63297 R27 2.04787 0.00000 -0.00000 0.00000 0.00000 2.04787 R28 2.04335 -0.00001 -0.00001 -0.00001 -0.00002 2.04333 R29 1.82275 -0.00000 0.00002 -0.00001 0.00001 1.82276 A1 1.94191 0.00004 0.00038 0.00015 0.00054 1.94245 A2 1.97552 -0.00002 -0.00011 -0.00017 -0.00028 1.97525 A3 1.81876 0.00000 -0.00014 0.00019 0.00005 1.81881 A4 1.91696 -0.00000 0.00010 -0.00009 0.00001 1.91697 A5 1.88846 -0.00002 -0.00019 -0.00001 -0.00020 1.88826 A6 1.91822 0.00000 -0.00007 -0.00006 -0.00013 1.91809 A7 2.12210 0.00004 -0.00011 0.00000 -0.00011 2.12198 A8 2.04880 -0.00002 0.00012 -0.00001 0.00011 2.04892 A9 2.11229 -0.00002 -0.00001 0.00000 -0.00000 2.11229 A10 2.14754 0.00002 -0.00011 -0.00000 -0.00011 2.14743 A11 2.05723 0.00000 0.00008 0.00004 0.00012 2.05735 A12 2.07812 -0.00002 0.00003 -0.00004 -0.00001 2.07811 A13 2.09834 0.00001 0.00001 0.00002 0.00002 2.09837 A14 2.09977 0.00001 -0.00004 0.00003 -0.00000 2.09977 A15 2.08506 -0.00002 0.00003 -0.00005 -0.00002 2.08504 A16 2.09811 -0.00000 -0.00002 -0.00000 -0.00003 2.09809 A17 2.08942 -0.00000 0.00005 -0.00000 0.00004 2.08946 A18 2.09565 0.00000 -0.00002 0.00001 -0.00002 2.09563 A19 2.09402 -0.00000 0.00002 -0.00001 0.00001 2.09403 A20 2.09453 0.00000 -0.00005 0.00002 -0.00003 2.09450 A21 2.09464 -0.00000 0.00003 -0.00001 0.00002 2.09466 A22 2.09293 0.00000 0.00001 0.00001 0.00001 2.09294 A23 2.09641 -0.00000 0.00003 -0.00002 0.00001 2.09642 A24 2.09384 0.00000 -0.00004 0.00002 -0.00002 2.09382 A25 2.10475 0.00001 -0.00003 0.00003 -0.00001 2.10475 A26 2.07413 -0.00001 0.00006 -0.00003 0.00003 2.07416 A27 2.10429 -0.00000 -0.00003 0.00001 -0.00002 2.10428 A28 2.08760 0.00001 0.00007 0.00006 0.00013 2.08773 A29 2.11750 0.00000 -0.00005 -0.00007 -0.00012 2.11739 A30 2.07779 -0.00001 -0.00003 0.00000 -0.00003 2.07776 A31 2.10370 0.00000 0.00003 -0.00001 0.00001 2.10371 A32 2.09241 -0.00000 0.00002 0.00003 0.00005 2.09246 A33 2.08707 -0.00000 -0.00005 -0.00002 -0.00006 2.08701 A34 2.09803 0.00000 -0.00000 0.00001 0.00001 2.09804 A35 2.08826 -0.00000 -0.00001 -0.00001 -0.00002 2.08824 A36 2.09689 -0.00000 0.00001 -0.00000 0.00001 2.09690 A37 2.08538 -0.00000 -0.00002 -0.00000 -0.00002 2.08536 A38 2.09837 0.00000 0.00001 -0.00000 0.00001 2.09838 A39 2.09943 0.00000 0.00001 0.00000 0.00001 2.09945 A40 2.10120 -0.00000 0.00002 -0.00001 0.00001 2.10121 A41 2.09591 0.00000 -0.00000 0.00001 0.00000 2.09592 A42 2.08607 -0.00000 -0.00001 -0.00000 -0.00002 2.08605 A43 2.10025 0.00000 0.00001 0.00001 0.00001 2.10027 A44 2.08870 -0.00000 0.00002 -0.00002 -0.00001 2.08869 A45 2.09421 -0.00000 -0.00002 0.00002 -0.00001 2.09421 A46 1.89509 -0.00000 0.00008 -0.00009 -0.00002 1.89508 D1 -1.43128 -0.00000 0.00073 0.00058 0.00131 -1.42998 D2 1.70972 -0.00001 0.00069 0.00047 0.00116 1.71088 D3 0.73725 0.00001 0.00108 0.00045 0.00153 0.73878 D4 -2.40494 0.00000 0.00105 0.00034 0.00139 -2.40355 D5 2.82076 -0.00000 0.00085 0.00041 0.00126 2.82202 D6 -0.32143 -0.00001 0.00081 0.00030 0.00111 -0.32031 D7 -0.92774 -0.00000 0.00219 0.00125 0.00344 -0.92429 D8 2.24017 0.00000 0.00255 0.00142 0.00396 2.24413 D9 -3.12901 0.00000 0.00197 0.00143 0.00340 -3.12561 D10 0.03889 0.00001 0.00233 0.00159 0.00392 0.04281 D11 1.06023 0.00001 0.00212 0.00156 0.00367 1.06390 D12 -2.05505 0.00002 0.00247 0.00172 0.00419 -2.05086 D13 1.19553 -0.00002 -0.00006 0.00037 0.00031 1.19583 D14 -2.90558 0.00002 0.00044 0.00037 0.00082 -2.90477 D15 -0.82985 -0.00000 0.00023 0.00027 0.00050 -0.82935 D16 0.25186 -0.00001 -0.00072 -0.00042 -0.00114 0.25073 D17 -2.91638 -0.00001 -0.00060 -0.00044 -0.00104 -2.91743 D18 -2.88912 0.00000 -0.00068 -0.00030 -0.00098 -2.89010 D19 0.22582 0.00000 -0.00057 -0.00033 -0.00089 0.22493 D20 3.10584 -0.00000 0.00006 -0.00008 -0.00002 3.10583 D21 -0.03145 -0.00001 0.00027 -0.00036 -0.00009 -0.03154 D22 -0.00879 -0.00000 -0.00006 -0.00005 -0.00011 -0.00890 D23 3.13710 -0.00001 0.00015 -0.00033 -0.00018 3.13691 D24 -3.11966 0.00000 -0.00002 0.00009 0.00006 -3.11959 D25 0.02515 0.00000 -0.00004 0.00006 0.00002 0.02517 D26 -0.00363 0.00000 0.00008 0.00006 0.00015 -0.00348 D27 3.14118 0.00000 0.00007 0.00004 0.00010 3.14129 D28 0.01427 0.00000 -0.00003 0.00002 -0.00000 0.01426 D29 -3.13109 0.00000 0.00002 -0.00004 -0.00002 -3.13111 D30 -3.13159 0.00001 -0.00023 0.00030 0.00007 -3.13152 D31 0.00624 0.00001 -0.00018 0.00024 0.00006 0.00629 D32 -0.00728 0.00000 0.00008 -0.00000 0.00008 -0.00721 D33 3.13332 -0.00000 -0.00002 0.00002 0.00000 3.13332 D34 3.13809 0.00000 0.00003 0.00006 0.00009 3.13818 D35 -0.00450 0.00000 -0.00007 0.00009 0.00002 -0.00448 D36 -0.00512 -0.00000 -0.00005 0.00001 -0.00004 -0.00515 D37 3.13857 -0.00000 0.00003 -0.00007 -0.00004 3.13853 D38 3.13747 -0.00000 0.00005 -0.00002 0.00004 3.13751 D39 -0.00203 -0.00000 0.00013 -0.00009 0.00003 -0.00199 D40 0.01057 -0.00000 -0.00003 -0.00004 -0.00008 0.01049 D41 -3.13430 0.00000 -0.00001 -0.00001 -0.00003 -3.13433 D42 -3.13312 0.00000 -0.00011 0.00003 -0.00007 -3.13319 D43 0.00520 0.00000 -0.00009 0.00006 -0.00003 0.00518 D44 -3.12118 0.00000 0.00036 0.00015 0.00051 -3.12067 D45 0.01703 0.00000 0.00023 0.00021 0.00045 0.01748 D46 -0.00529 -0.00000 0.00001 -0.00001 -0.00000 -0.00530 D47 3.13291 -0.00000 -0.00012 0.00005 -0.00006 3.13285 D48 3.12007 -0.00000 -0.00036 -0.00014 -0.00050 3.11957 D49 -0.01471 -0.00000 -0.00034 -0.00026 -0.00060 -0.01531 D50 0.00465 0.00000 -0.00001 0.00002 0.00001 0.00466 D51 -3.13014 0.00000 0.00001 -0.00010 -0.00009 -3.13022 D52 0.00163 0.00000 -0.00001 0.00002 0.00001 0.00164 D53 3.14101 0.00000 -0.00003 0.00006 0.00003 3.14104 D54 -3.13659 -0.00000 0.00012 -0.00004 0.00008 -3.13651 D55 0.00279 -0.00000 0.00010 -0.00001 0.00009 0.00288 D56 0.00272 0.00000 0.00000 -0.00004 -0.00003 0.00269 D57 3.14136 -0.00000 0.00005 -0.00002 0.00002 3.14138 D58 -3.13665 0.00000 0.00002 -0.00007 -0.00005 -3.13670 D59 0.00199 -0.00000 0.00006 -0.00006 0.00001 0.00200 D60 -0.00336 -0.00000 0.00000 0.00004 0.00004 -0.00332 D61 3.13629 -0.00000 -0.00001 0.00004 0.00004 3.13632 D62 3.14118 0.00000 -0.00004 0.00003 -0.00001 3.14117 D63 -0.00235 -0.00000 -0.00005 0.00003 -0.00002 -0.00237 D64 -0.00034 -0.00000 -0.00000 -0.00003 -0.00003 -0.00038 D65 3.13442 -0.00000 -0.00002 0.00008 0.00007 3.13448 D66 -3.14001 -0.00000 0.00001 -0.00003 -0.00003 -3.14003 D67 -0.00525 -0.00000 -0.00001 0.00008 0.00007 -0.00517 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.010222 0.001800 NO RMS Displacement 0.002812 0.001200 NO Predicted change in Energy=-1.113087D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.313572 0.021103 0.019660 2 6 0 0.262778 0.379056 1.524558 3 6 0 1.411835 0.101083 2.432216 4 6 0 2.693342 -0.217298 1.966058 5 6 0 3.733417 -0.424242 2.864606 6 6 0 3.504116 -0.333069 4.234434 7 6 0 2.229737 -0.024826 4.708452 8 6 0 1.193880 0.196497 3.813653 9 1 0 0.202207 0.443024 4.169856 10 1 0 2.048149 0.043900 5.774099 11 1 0 4.315570 -0.502582 4.932116 12 1 0 4.723588 -0.660504 2.494626 13 1 0 2.882589 -0.300188 0.906632 14 8 0 -0.757969 0.901008 1.943556 15 6 0 1.047235 1.090363 -0.778649 16 6 0 0.654789 2.427206 -0.666454 17 6 0 1.294877 3.415477 -1.405176 18 6 0 2.335677 3.081692 -2.268651 19 6 0 2.726490 1.752500 -2.387778 20 6 0 2.086567 0.760595 -1.647555 21 1 0 2.391329 -0.271767 -1.750154 22 1 0 3.531781 1.481190 -3.060293 23 1 0 2.834658 3.851689 -2.844715 24 1 0 0.978621 4.447190 -1.307469 25 1 0 -0.156862 2.697754 -0.001322 26 8 0 0.892793 -1.251838 -0.233186 27 1 0 0.296633 -1.932581 0.100820 28 1 0 -0.735638 0.021569 -0.292200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547717 0.000000 3 C 2.651982 1.490452 0.000000 4 C 3.083603 2.541300 1.400333 0.000000 5 C 4.470726 3.806095 2.419229 1.389953 0.000000 6 C 5.298050 4.284486 2.795374 2.411698 1.391877 7 C 5.065429 3.764204 2.421997 2.787957 2.412542 8 C 3.898729 2.477950 1.401776 2.415207 2.781233 9 H 4.173073 2.646764 2.144648 3.390945 3.863324 10 H 6.010228 4.621523 3.402403 3.871134 3.394766 11 H 6.357866 5.367855 3.878864 3.392714 2.149334 12 H 5.102773 4.681938 3.398767 2.144228 1.083117 13 H 2.736750 2.776080 2.156744 1.079383 2.138448 14 O 2.371457 1.220622 2.363624 3.628039 4.772544 15 C 1.522786 2.534974 3.379536 3.457320 4.773144 16 C 2.525176 3.024752 3.947876 4.251966 5.484259 17 C 3.809841 4.343780 5.071929 5.149560 6.238666 18 C 4.323480 5.097998 5.642311 5.379964 6.371466 19 C 3.823045 4.823132 5.261924 4.778817 5.774049 20 C 2.543613 3.678869 4.187452 3.792446 4.947277 21 H 2.745012 3.959551 4.311688 3.728862 4.808374 22 H 4.687733 5.737764 6.047026 5.371409 6.227018 23 H 5.406840 6.145267 6.628535 6.302393 7.189416 24 H 4.668384 5.008245 5.749919 5.950940 6.980398 25 H 2.717758 2.807271 3.889167 4.526784 5.752797 26 O 1.421200 2.479193 3.033837 3.024719 4.283734 27 H 1.955443 2.715114 3.288598 3.487911 4.661018 28 H 1.094576 2.103625 3.469929 4.112747 5.489683 6 7 8 9 10 6 C 0.000000 7 C 1.394184 0.000000 8 C 2.407216 1.386596 0.000000 9 H 3.392505 2.149383 1.082160 0.000000 10 H 2.152327 1.083189 2.143924 2.477982 0.000000 11 H 1.083491 2.151506 3.388897 4.288935 2.479672 12 H 2.149711 3.394761 3.864340 4.946418 4.290582 13 H 3.385505 3.867283 3.398413 4.287825 4.950447 14 O 4.993640 4.174711 2.793441 2.467408 4.825142 15 C 5.761373 5.722782 4.680784 5.061701 6.710843 16 C 6.305274 6.114126 5.033690 5.247065 7.007305 17 C 7.123028 7.077153 6.132553 6.411738 7.967242 18 C 7.437470 7.638170 6.828065 7.277955 8.602132 19 C 6.986272 7.332267 6.574784 7.147677 8.366343 20 C 6.148442 6.405951 5.562364 6.123228 7.456277 21 H 6.087475 6.465346 5.710438 6.352141 7.538687 22 H 7.517003 8.019776 7.373422 8.027384 9.072675 23 H 8.250741 8.511383 7.770872 8.231221 9.455253 24 H 7.742202 7.599706 6.658875 6.829147 8.407226 25 H 6.366339 5.940562 4.757607 4.755151 6.727593 26 O 5.255737 5.264292 4.308739 4.768254 6.253100 27 H 5.471120 5.348523 4.373003 4.712692 6.257825 28 H 6.212221 5.813959 4.540007 4.578986 6.674575 11 12 13 14 15 11 H 0.000000 12 H 2.476444 0.000000 13 H 4.277724 2.457810 0.000000 14 O 6.053293 5.726209 3.971366 0.000000 15 C 6.769957 5.224503 2.853476 3.271852 0.000000 16 C 7.302668 6.006789 3.856990 3.337261 1.397766 17 C 8.039716 6.601374 4.655260 4.663768 2.420747 18 C 8.283600 6.511141 4.671043 5.662924 2.800996 19 C 7.822494 5.800764 3.884718 5.623784 2.418185 20 C 7.060888 5.111856 2.877982 4.583358 1.394258 21 H 6.957637 4.858880 2.701973 4.993693 2.146115 22 H 8.272138 6.071604 4.396731 6.616424 3.395823 23 H 9.035036 7.241306 5.595801 6.673906 3.884383 24 H 8.635270 7.387100 5.573592 5.114715 3.398918 25 H 7.388072 6.428565 4.364665 2.715175 2.153554 26 O 6.241565 4.739791 2.482763 3.478214 2.409832 27 H 6.445012 5.190994 3.162469 3.540775 3.236520 28 H 7.285802 6.167234 3.825218 2.402606 2.134852 16 17 18 19 20 16 C 0.000000 17 C 1.390001 0.000000 18 C 2.412628 1.392934 0.000000 19 C 2.776713 2.404269 1.390567 0.000000 20 C 2.406271 2.780991 2.415637 1.393308 0.000000 21 H 3.387394 3.862251 3.393762 2.148617 1.081286 22 H 3.860376 3.388896 2.149178 1.083688 2.145630 23 H 3.394968 2.152552 1.083387 2.151066 3.398190 24 H 2.143852 1.083512 2.151757 3.388727 3.864477 25 H 1.083685 2.143241 3.391304 3.860363 3.390522 26 O 3.712106 4.828981 5.000451 4.126834 2.734122 27 H 4.441253 5.645019 5.908894 5.067263 3.676123 28 H 2.803648 4.108567 4.764839 4.401580 3.216829 21 22 23 24 25 21 H 0.000000 22 H 2.467783 0.000000 23 H 4.289230 2.480266 0.000000 24 H 4.945732 4.288144 2.482463 0.000000 25 H 4.285995 4.944029 4.285516 2.460867 0.000000 26 O 2.346772 4.735634 6.052843 5.800032 4.093265 27 H 3.251486 5.666803 6.969615 6.568856 4.653611 28 H 3.462600 5.291852 5.825133 4.853409 2.753463 26 27 28 26 O 0.000000 27 H 0.964562 0.000000 28 H 2.068051 2.244716 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633078 1.185237 1.002840 2 6 0 0.601132 1.384262 0.090402 3 6 0 1.653642 0.336845 -0.038385 4 6 0 1.476511 -0.981396 0.399565 5 6 0 2.482330 -1.922197 0.211970 6 6 0 3.679045 -1.556058 -0.397239 7 6 0 3.868019 -0.243986 -0.829104 8 6 0 2.860455 0.692824 -0.656328 9 1 0 2.993319 1.712460 -0.993613 10 1 0 4.799534 0.044063 -1.300915 11 1 0 4.463834 -2.290303 -0.534875 12 1 0 2.332707 -2.941864 0.545189 13 1 0 0.556957 -1.276259 0.881792 14 8 0 0.681514 2.435827 -0.524144 15 6 0 -1.708112 0.361238 0.306991 16 6 0 -2.163965 0.746659 -0.956892 17 6 0 -3.162115 0.022789 -1.598617 18 6 0 -3.720853 -1.096181 -0.985441 19 6 0 -3.274486 -1.480775 0.274130 20 6 0 -2.273531 -0.756872 0.918616 21 1 0 -1.935953 -1.057820 1.900782 22 1 0 -3.705769 -2.346837 0.762300 23 1 0 -4.498978 -1.660489 -1.485246 24 1 0 -3.505052 0.334683 -2.577961 25 1 0 -1.739773 1.618307 -1.441314 26 8 0 -0.312550 0.598951 2.257168 27 1 0 0.199581 1.234246 2.771464 28 1 0 -1.022083 2.197253 1.153162 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9429227 0.3411129 0.3162186 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1010.7875658313 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.12D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632218/Gau-10699.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.001064 0.000184 0.000218 Ang= 0.13 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13880403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2148. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1686 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2148. Iteration 1 A^-1*A deviation from orthogonality is 1.14D-14 for 1307 1279. Error on total polarization charges = 0.01772 SCF Done: E(RB3LYP) = -691.368815662 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027365 0.000024609 -0.000000462 2 6 0.000021243 -0.000016653 0.000001095 3 6 -0.000004634 -0.000004418 -0.000010559 4 6 -0.000002946 0.000019326 -0.000013459 5 6 0.000007104 -0.000000815 0.000023401 6 6 0.000020906 -0.000010808 -0.000020254 7 6 -0.000029334 0.000009784 -0.000004633 8 6 0.000023639 -0.000005716 0.000026900 9 1 0.000001812 0.000002359 -0.000005314 10 1 0.000006547 -0.000003940 0.000000915 11 1 -0.000000581 0.000002817 0.000001783 12 1 -0.000000409 0.000000823 -0.000005353 13 1 0.000002898 -0.000012721 0.000013794 14 8 -0.000009474 0.000007692 -0.000005349 15 6 -0.000001405 0.000001377 0.000005516 16 6 0.000000284 0.000002476 -0.000001074 17 6 -0.000002570 -0.000001083 -0.000000369 18 6 0.000002037 -0.000004525 0.000000592 19 6 -0.000000392 0.000005122 -0.000002011 20 6 0.000000085 0.000000293 -0.000006493 21 1 -0.000002945 0.000000321 0.000002044 22 1 -0.000001288 -0.000000678 -0.000000795 23 1 -0.000002346 -0.000000019 -0.000001078 24 1 0.000001734 0.000000604 -0.000000128 25 1 0.000002360 0.000000133 0.000001573 26 8 -0.000004392 -0.000012154 0.000008448 27 1 -0.000000361 0.000004943 -0.000005273 28 1 -0.000000205 -0.000009147 -0.000003457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029334 RMS 0.000009697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033780 RMS 0.000006149 Search for a local minimum. Step number 21 out of a maximum of 152 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 12 13 14 15 16 17 18 19 20 21 DE= -4.69D-07 DEPred=-1.11D-07 R= 4.22D+00 Trust test= 4.22D+00 RLast= 1.01D-02 DXMaxT set to 6.24D-01 ITU= 0 0 0 1 1 1 -1 1 1 1 1 1 -1 1 0 1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00138 0.00185 0.00796 0.01261 0.01608 Eigenvalues --- 0.01679 0.02028 0.02141 0.02163 0.02174 Eigenvalues --- 0.02179 0.02186 0.02190 0.02194 0.02195 Eigenvalues --- 0.02196 0.02200 0.02209 0.02217 0.02225 Eigenvalues --- 0.02290 0.02327 0.03820 0.06404 0.06839 Eigenvalues --- 0.07944 0.14430 0.15519 0.15935 0.15988 Eigenvalues --- 0.15998 0.16001 0.16005 0.16013 0.16024 Eigenvalues --- 0.16156 0.16242 0.16408 0.19802 0.21944 Eigenvalues --- 0.21996 0.22012 0.22143 0.22432 0.23528 Eigenvalues --- 0.24253 0.25904 0.26824 0.29020 0.31579 Eigenvalues --- 0.33120 0.34512 0.35469 0.35554 0.35572 Eigenvalues --- 0.35574 0.35595 0.35621 0.35633 0.35652 Eigenvalues --- 0.35831 0.36868 0.40155 0.40656 0.42442 Eigenvalues --- 0.42566 0.42742 0.45339 0.45952 0.46506 Eigenvalues --- 0.46863 0.46914 0.47033 0.47237 0.47745 Eigenvalues --- 0.51734 0.54566 0.94981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.57574389D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.17683 -0.17683 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00057096 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92476 0.00000 0.00000 -0.00001 -0.00001 2.92476 R2 2.87765 0.00001 -0.00000 0.00002 0.00002 2.87767 R3 2.68568 0.00001 0.00002 0.00002 0.00004 2.68572 R4 2.06845 0.00000 0.00001 -0.00001 0.00000 2.06845 R5 2.81655 0.00002 -0.00001 0.00001 0.00001 2.81655 R6 2.30664 0.00001 -0.00000 0.00001 0.00001 2.30665 R7 2.64625 0.00001 0.00001 -0.00000 0.00000 2.64625 R8 2.64897 0.00001 -0.00001 0.00002 0.00002 2.64899 R9 2.62663 0.00001 -0.00001 0.00002 0.00002 2.62665 R10 2.03974 -0.00001 0.00000 -0.00002 -0.00002 2.03972 R11 2.63027 -0.00001 0.00000 -0.00003 -0.00002 2.63024 R12 2.04679 0.00000 -0.00000 0.00000 -0.00000 2.04679 R13 2.63463 0.00001 -0.00000 0.00003 0.00002 2.63465 R14 2.04750 -0.00000 0.00000 -0.00000 -0.00000 2.04750 R15 2.62029 -0.00002 0.00000 -0.00003 -0.00003 2.62026 R16 2.04693 0.00000 -0.00000 0.00000 -0.00000 2.04693 R17 2.04499 -0.00000 0.00000 -0.00000 -0.00000 2.04499 R18 2.64140 0.00000 -0.00000 0.00001 0.00000 2.64140 R19 2.63477 0.00000 0.00000 0.00000 0.00001 2.63477 R20 2.62672 0.00000 0.00000 -0.00000 0.00000 2.62672 R21 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 R22 2.63226 -0.00000 -0.00000 0.00000 -0.00000 2.63226 R23 2.04754 -0.00000 0.00000 0.00000 0.00000 2.04754 R24 2.62779 -0.00000 0.00000 -0.00001 -0.00001 2.62778 R25 2.04731 -0.00000 -0.00000 -0.00000 -0.00000 2.04731 R26 2.63297 0.00000 -0.00000 0.00000 0.00000 2.63298 R27 2.04787 0.00000 0.00000 0.00000 0.00000 2.04787 R28 2.04333 -0.00000 -0.00000 -0.00000 -0.00001 2.04333 R29 1.82276 -0.00001 0.00000 -0.00001 -0.00001 1.82275 A1 1.94245 -0.00000 0.00010 -0.00003 0.00006 1.94251 A2 1.97525 -0.00000 -0.00005 -0.00002 -0.00007 1.97518 A3 1.81881 0.00001 0.00001 0.00003 0.00003 1.81884 A4 1.91697 0.00000 0.00000 0.00001 0.00001 1.91698 A5 1.88826 0.00000 -0.00004 0.00005 0.00002 1.88828 A6 1.91809 -0.00001 -0.00002 -0.00003 -0.00006 1.91804 A7 2.12198 0.00003 -0.00002 0.00008 0.00006 2.12204 A8 2.04892 -0.00003 0.00002 -0.00006 -0.00004 2.04887 A9 2.11229 -0.00001 -0.00000 -0.00001 -0.00001 2.11227 A10 2.14743 0.00002 -0.00002 0.00003 0.00001 2.14744 A11 2.05735 -0.00001 0.00002 -0.00001 0.00001 2.05736 A12 2.07811 -0.00001 -0.00000 -0.00002 -0.00003 2.07808 A13 2.09837 0.00000 0.00000 0.00000 0.00001 2.09837 A14 2.09977 0.00001 -0.00000 0.00003 0.00003 2.09980 A15 2.08504 -0.00001 -0.00000 -0.00003 -0.00004 2.08500 A16 2.09809 0.00000 -0.00000 0.00001 0.00000 2.09809 A17 2.08946 -0.00001 0.00001 -0.00003 -0.00002 2.08944 A18 2.09563 0.00000 -0.00000 0.00002 0.00002 2.09565 A19 2.09403 -0.00000 0.00000 -0.00001 -0.00001 2.09402 A20 2.09450 0.00001 -0.00001 0.00003 0.00003 2.09453 A21 2.09466 -0.00000 0.00000 -0.00002 -0.00002 2.09464 A22 2.09294 0.00000 0.00000 -0.00000 0.00000 2.09294 A23 2.09642 -0.00001 0.00000 -0.00003 -0.00003 2.09640 A24 2.09382 0.00000 -0.00000 0.00003 0.00002 2.09385 A25 2.10475 0.00001 -0.00000 0.00002 0.00002 2.10477 A26 2.07416 -0.00001 0.00000 -0.00004 -0.00004 2.07412 A27 2.10428 0.00000 -0.00000 0.00002 0.00002 2.10429 A28 2.08773 0.00000 0.00002 0.00001 0.00003 2.08776 A29 2.11739 0.00000 -0.00002 0.00000 -0.00002 2.11737 A30 2.07776 -0.00000 -0.00000 -0.00001 -0.00002 2.07775 A31 2.10371 0.00000 0.00000 0.00000 0.00001 2.10372 A32 2.09246 -0.00000 0.00001 -0.00001 0.00000 2.09247 A33 2.08701 0.00000 -0.00001 0.00000 -0.00001 2.08700 A34 2.09804 0.00000 0.00000 0.00000 0.00000 2.09805 A35 2.08824 0.00000 -0.00000 0.00001 0.00000 2.08825 A36 2.09690 -0.00000 0.00000 -0.00001 -0.00001 2.09689 A37 2.08536 0.00000 -0.00000 0.00000 -0.00000 2.08535 A38 2.09838 -0.00000 0.00000 -0.00001 -0.00001 2.09837 A39 2.09945 0.00000 0.00000 0.00001 0.00001 2.09945 A40 2.10121 -0.00000 0.00000 -0.00000 -0.00000 2.10121 A41 2.09592 0.00000 0.00000 0.00000 0.00000 2.09592 A42 2.08605 0.00000 -0.00000 -0.00000 -0.00000 2.08605 A43 2.10027 0.00000 0.00000 0.00001 0.00001 2.10028 A44 2.08869 -0.00000 -0.00000 -0.00001 -0.00002 2.08868 A45 2.09421 0.00000 -0.00000 0.00001 0.00001 2.09421 A46 1.89508 -0.00000 -0.00000 0.00000 -0.00000 1.89508 D1 -1.42998 0.00000 0.00023 0.00012 0.00035 -1.42963 D2 1.71088 0.00000 0.00021 0.00004 0.00024 1.71112 D3 0.73878 0.00001 0.00027 0.00009 0.00036 0.73914 D4 -2.40355 0.00000 0.00024 0.00001 0.00026 -2.40329 D5 2.82202 -0.00000 0.00022 0.00005 0.00028 2.82229 D6 -0.32031 -0.00000 0.00020 -0.00002 0.00017 -0.32014 D7 -0.92429 -0.00000 0.00061 -0.00007 0.00054 -0.92376 D8 2.24413 -0.00000 0.00070 -0.00008 0.00062 2.24475 D9 -3.12561 0.00000 0.00060 -0.00003 0.00057 -3.12504 D10 0.04281 0.00000 0.00069 -0.00004 0.00065 0.04346 D11 1.06390 0.00000 0.00065 -0.00003 0.00062 1.06452 D12 -2.05086 0.00000 0.00074 -0.00004 0.00071 -2.05015 D13 1.19583 0.00000 0.00005 0.00024 0.00029 1.19613 D14 -2.90477 0.00000 0.00014 0.00019 0.00034 -2.90443 D15 -0.82935 0.00000 0.00009 0.00024 0.00033 -0.82902 D16 0.25073 0.00000 -0.00020 -0.00004 -0.00024 0.25049 D17 -2.91743 -0.00000 -0.00018 -0.00019 -0.00038 -2.91780 D18 -2.89010 0.00000 -0.00017 0.00004 -0.00013 -2.89023 D19 0.22493 0.00000 -0.00016 -0.00011 -0.00027 0.22466 D20 3.10583 -0.00000 -0.00000 -0.00015 -0.00015 3.10568 D21 -0.03154 -0.00001 -0.00002 -0.00030 -0.00032 -0.03186 D22 -0.00890 0.00000 -0.00002 0.00001 -0.00001 -0.00891 D23 3.13691 -0.00000 -0.00003 -0.00015 -0.00018 3.13673 D24 -3.11959 0.00000 0.00001 0.00011 0.00012 -3.11947 D25 0.02517 0.00000 0.00000 0.00008 0.00009 0.02526 D26 -0.00348 -0.00000 0.00003 -0.00004 -0.00001 -0.00349 D27 3.14129 -0.00000 0.00002 -0.00006 -0.00005 3.14124 D28 0.01426 0.00000 -0.00000 0.00001 0.00001 0.01428 D29 -3.13111 0.00000 -0.00000 0.00001 0.00001 -3.13110 D30 -3.13152 0.00000 0.00001 0.00017 0.00018 -3.13134 D31 0.00629 0.00000 0.00001 0.00016 0.00017 0.00647 D32 -0.00721 -0.00000 0.00001 -0.00000 0.00001 -0.00720 D33 3.13332 0.00000 0.00000 0.00004 0.00004 3.13336 D34 3.13818 0.00000 0.00002 0.00000 0.00002 3.13820 D35 -0.00448 0.00000 0.00000 0.00004 0.00004 -0.00444 D36 -0.00515 -0.00000 -0.00001 -0.00003 -0.00004 -0.00519 D37 3.13853 -0.00000 -0.00001 -0.00003 -0.00004 3.13850 D38 3.13751 -0.00000 0.00001 -0.00007 -0.00006 3.13744 D39 -0.00199 -0.00000 0.00001 -0.00007 -0.00006 -0.00206 D40 0.01049 0.00000 -0.00001 0.00005 0.00004 0.01053 D41 -3.13433 0.00000 -0.00001 0.00008 0.00007 -3.13425 D42 -3.13319 0.00000 -0.00001 0.00005 0.00004 -3.13315 D43 0.00518 0.00000 -0.00000 0.00007 0.00007 0.00525 D44 -3.12067 0.00000 0.00009 0.00001 0.00010 -3.12057 D45 0.01748 0.00000 0.00008 0.00002 0.00010 0.01758 D46 -0.00530 0.00000 -0.00000 0.00002 0.00002 -0.00528 D47 3.13285 0.00000 -0.00001 0.00003 0.00002 3.13287 D48 3.11957 0.00000 -0.00009 0.00001 -0.00008 3.11949 D49 -0.01531 -0.00000 -0.00011 -0.00002 -0.00013 -0.01544 D50 0.00466 0.00000 0.00000 -0.00000 0.00000 0.00466 D51 -3.13022 -0.00000 -0.00002 -0.00003 -0.00004 -3.13027 D52 0.00164 -0.00000 0.00000 -0.00002 -0.00002 0.00163 D53 3.14104 0.00000 0.00001 0.00000 0.00001 3.14105 D54 -3.13651 -0.00000 0.00001 -0.00004 -0.00002 -3.13653 D55 0.00288 -0.00000 0.00002 -0.00001 0.00000 0.00289 D56 0.00269 0.00000 -0.00001 0.00001 0.00000 0.00269 D57 3.14138 -0.00000 0.00000 -0.00001 -0.00000 3.14138 D58 -3.13670 -0.00000 -0.00001 -0.00001 -0.00002 -3.13672 D59 0.00200 -0.00000 0.00000 -0.00003 -0.00003 0.00197 D60 -0.00332 0.00000 0.00001 0.00000 0.00001 -0.00331 D61 3.13632 0.00000 0.00001 0.00001 0.00001 3.13634 D62 3.14117 0.00000 -0.00000 0.00002 0.00002 3.14119 D63 -0.00237 0.00000 -0.00000 0.00003 0.00002 -0.00235 D64 -0.00038 -0.00000 -0.00001 -0.00001 -0.00001 -0.00039 D65 3.13448 0.00000 0.00001 0.00002 0.00003 3.13451 D66 -3.14003 -0.00000 -0.00000 -0.00001 -0.00002 -3.14005 D67 -0.00517 0.00000 0.00001 0.00001 0.00003 -0.00515 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002181 0.001800 NO RMS Displacement 0.000571 0.001200 YES Predicted change in Energy=-1.287874D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.313558 0.020903 0.019511 2 6 0 0.262612 0.378601 1.524462 3 6 0 1.411694 0.100881 2.432171 4 6 0 2.693280 -0.217289 1.966079 5 6 0 3.733413 -0.423825 2.864668 6 6 0 3.504099 -0.332468 4.234470 7 6 0 2.229628 -0.024462 4.708436 8 6 0 1.193738 0.196480 3.813605 9 1 0 0.202012 0.442885 4.169742 10 1 0 2.048039 0.044369 5.774075 11 1 0 4.315588 -0.501621 4.932198 12 1 0 4.723631 -0.659914 2.494705 13 1 0 2.882546 -0.300491 0.906689 14 8 0 -0.758296 0.900265 1.943446 15 6 0 1.047317 1.090240 -0.778626 16 6 0 0.655349 2.427176 -0.665842 17 6 0 1.295465 3.415485 -1.404489 18 6 0 2.335833 3.081660 -2.268468 19 6 0 2.726184 1.752389 -2.388174 20 6 0 2.086219 0.760441 -1.648040 21 1 0 2.390632 -0.271979 -1.751066 22 1 0 3.531144 1.481041 -3.061071 23 1 0 2.834827 3.851694 -2.844472 24 1 0 0.979586 4.447270 -1.306315 25 1 0 -0.155949 2.697776 -0.000302 26 8 0 0.892787 -1.252050 -0.233394 27 1 0 0.296438 -1.932817 0.100218 28 1 0 -0.735614 0.021361 -0.292477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547714 0.000000 3 C 2.652023 1.490454 0.000000 4 C 3.083656 2.541310 1.400335 0.000000 5 C 4.470806 3.806114 2.419246 1.389963 0.000000 6 C 5.298141 4.284507 2.795394 2.411699 1.391865 7 C 5.065510 3.764213 2.422005 2.787952 2.412538 8 C 3.898806 2.477971 1.401786 2.415199 2.781224 9 H 4.173119 2.646755 2.144633 3.390926 3.863314 10 H 6.010323 4.621545 3.402419 3.871129 3.394752 11 H 6.357968 5.367874 3.878884 3.392726 2.149339 12 H 5.102826 4.681941 3.398771 2.144222 1.083117 13 H 2.736800 2.776123 2.156757 1.079375 2.138427 14 O 2.371428 1.220628 2.363625 3.628059 4.772558 15 C 1.522796 2.535035 3.379470 3.457199 4.772954 16 C 2.525209 3.024621 3.947327 4.251277 5.483355 17 C 3.809870 4.343755 5.071496 5.148948 6.237756 18 C 4.323503 5.098146 5.642259 5.379797 6.371086 19 C 3.823056 4.823401 5.262232 4.779145 5.774320 20 C 2.543614 3.679145 4.187854 3.792932 4.947754 21 H 2.744988 3.959899 4.312402 3.729845 4.809482 22 H 4.687734 5.738099 6.047529 5.372017 6.227665 23 H 5.406862 6.145425 6.628490 6.302226 7.189006 24 H 4.668419 5.008135 5.749269 5.950077 6.979128 25 H 2.717807 2.806896 3.888225 4.525744 5.751485 26 O 1.421224 2.479153 3.033962 3.024928 4.284052 27 H 1.955461 2.715192 3.289031 3.488456 4.661764 28 H 1.094577 2.103649 3.470008 4.112826 5.489805 6 7 8 9 10 6 C 0.000000 7 C 1.394197 0.000000 8 C 2.407214 1.386581 0.000000 9 H 3.392512 2.149379 1.082160 0.000000 10 H 2.152324 1.083189 2.143925 2.478007 0.000000 11 H 1.083491 2.151506 3.388885 4.288932 2.479645 12 H 2.149712 3.394768 3.864331 4.946408 4.290579 13 H 3.385480 3.867269 3.398413 4.287818 4.950432 14 O 4.993639 4.174683 2.793428 2.467343 4.825121 15 C 5.761163 5.722610 4.680686 5.061616 6.710676 16 C 6.304289 6.113243 5.033022 5.246503 7.006417 17 C 7.122013 7.076281 6.131953 6.411244 7.966341 18 C 7.437023 7.637831 6.827903 7.277834 8.601771 19 C 6.986501 7.332505 6.575051 7.147902 8.366572 20 C 6.148882 6.406358 5.562745 6.123534 7.456675 21 H 6.088522 6.466247 5.711179 6.352720 7.539575 22 H 7.517610 8.020331 7.373922 8.027798 9.073226 23 H 8.250246 8.511009 7.770699 8.231093 9.454846 24 H 7.740759 7.598435 6.657977 6.828391 8.405894 25 H 6.364873 5.939172 4.756471 4.754149 6.726185 26 O 5.256081 5.264580 4.308945 4.768394 6.253399 27 H 5.471951 5.349272 4.373590 4.713163 6.258596 28 H 6.212375 5.814111 4.540151 4.579107 6.674751 11 12 13 14 15 11 H 0.000000 12 H 2.476475 0.000000 13 H 4.277708 2.457758 0.000000 14 O 6.053282 5.726217 3.971449 0.000000 15 C 6.769721 5.224272 2.853503 3.272003 0.000000 16 C 7.301592 6.005838 3.856607 3.337398 1.397769 17 C 8.038562 6.600373 4.654981 4.664004 2.420754 18 C 8.283050 6.510666 4.671130 5.663244 2.801010 19 C 7.822699 5.800992 3.885213 5.624112 2.418198 20 C 7.061333 5.112307 2.878602 4.583621 1.394261 21 H 6.958750 4.860036 2.703045 4.993928 2.146107 22 H 8.272765 6.072262 4.397460 6.616780 3.395832 23 H 9.034413 7.240788 5.595903 6.674250 3.884397 24 H 8.633625 7.385726 5.573138 5.114921 3.398926 25 H 7.386497 6.427242 4.364021 2.715146 2.153557 26 O 6.241959 4.740096 2.482820 3.478098 2.409871 27 H 6.445923 5.191713 3.162726 3.540665 3.236519 28 H 7.285971 6.167322 3.825266 2.402569 2.134874 16 17 18 19 20 16 C 0.000000 17 C 1.390002 0.000000 18 C 2.412631 1.392933 0.000000 19 C 2.776711 2.404263 1.390563 0.000000 20 C 2.406264 2.780983 2.415636 1.393311 0.000000 21 H 3.387382 3.862240 3.393760 2.148620 1.081283 22 H 3.860374 3.388892 2.149178 1.083688 2.145630 23 H 3.394968 2.152548 1.083387 2.151068 3.398192 24 H 2.143855 1.083512 2.151752 3.388718 3.864469 25 H 1.083684 2.143234 3.391301 3.860360 3.390519 26 O 3.712154 4.829027 5.000495 4.126872 2.734158 27 H 4.441306 5.645045 5.908874 5.067198 3.676052 28 H 2.803948 4.108763 4.764846 4.401414 3.216602 21 22 23 24 25 21 H 0.000000 22 H 2.467784 0.000000 23 H 4.289234 2.480276 0.000000 24 H 4.945722 4.288138 2.482450 0.000000 25 H 4.285987 4.944026 4.285507 2.460862 0.000000 26 O 2.346786 4.735659 6.052888 5.800081 4.093324 27 H 3.251351 5.666700 6.969590 6.568907 4.653724 28 H 3.462216 5.291597 5.825133 4.853705 2.754010 26 27 28 26 O 0.000000 27 H 0.964558 0.000000 28 H 2.068032 2.244582 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633153 1.185970 1.002144 2 6 0 0.601286 1.384421 0.089895 3 6 0 1.653676 0.336810 -0.038319 4 6 0 1.476392 -0.981184 0.400314 5 6 0 2.482039 -1.922253 0.213073 6 6 0 3.678739 -1.556625 -0.396445 7 6 0 3.867888 -0.244781 -0.828968 8 6 0 2.860498 0.692263 -0.656573 9 1 0 2.993453 1.711700 -0.994419 10 1 0 4.799421 0.042865 -1.300991 11 1 0 4.463390 -2.291061 -0.533847 12 1 0 2.332260 -2.941722 0.546825 13 1 0 0.556927 -1.275650 0.882938 14 8 0 0.681888 2.435713 -0.525103 15 6 0 -1.708051 0.361489 0.306635 16 6 0 -2.163213 0.745644 -0.957885 17 6 0 -3.161305 0.021382 -1.599258 18 6 0 -3.720672 -1.096736 -0.985106 19 6 0 -3.274992 -1.480081 0.275085 20 6 0 -2.274108 -0.755772 0.919230 21 1 0 -1.937043 -1.055755 1.901864 22 1 0 -3.706754 -2.345477 0.764014 23 1 0 -4.498755 -1.661340 -1.484643 24 1 0 -3.503694 0.332289 -2.579108 25 1 0 -1.738522 1.616610 -1.443094 26 8 0 -0.312831 0.600523 2.256943 27 1 0 0.198933 1.236286 2.771021 28 1 0 -1.022204 2.198071 1.151779 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9428057 0.3411222 0.3162373 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1010.7849975450 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.12D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632218/Gau-10699.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000321 0.000042 0.000035 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13893312. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 2130. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2152 2142. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 2130. Iteration 1 A^-1*A deviation from orthogonality is 1.34D-14 for 2058 2041. Error on total polarization charges = 0.01772 SCF Done: E(RB3LYP) = -691.368815760 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016878 0.000009841 0.000001385 2 6 0.000009486 -0.000004090 -0.000002035 3 6 0.000005369 -0.000001139 -0.000009944 4 6 -0.000005553 0.000007048 -0.000006239 5 6 0.000004325 -0.000000598 0.000014803 6 6 0.000012945 -0.000005739 -0.000012717 7 6 -0.000014863 0.000005614 -0.000002106 8 6 0.000010919 -0.000002876 0.000015629 9 1 0.000001998 0.000000966 -0.000002543 10 1 0.000004490 -0.000001856 0.000000369 11 1 0.000000293 0.000000679 0.000000331 12 1 0.000000077 -0.000000224 -0.000003840 13 1 0.000001390 -0.000004793 0.000004660 14 8 -0.000004971 0.000003638 -0.000001613 15 6 -0.000001460 0.000000380 0.000003214 16 6 -0.000001422 0.000000087 0.000001215 17 6 -0.000001184 -0.000000474 0.000000745 18 6 -0.000000286 -0.000002632 -0.000000089 19 6 -0.000000476 0.000001111 -0.000000891 20 6 0.000000336 0.000000256 -0.000002669 21 1 -0.000002617 -0.000001236 0.000001416 22 1 -0.000001642 -0.000000491 -0.000000815 23 1 -0.000001425 -0.000000291 -0.000000863 24 1 0.000000807 0.000000130 0.000000247 25 1 0.000000792 0.000000567 0.000001161 26 8 0.000001971 -0.000003177 0.000005309 27 1 -0.000002748 0.000003068 -0.000003238 28 1 0.000000326 -0.000003770 -0.000000880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016878 RMS 0.000005175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010127 RMS 0.000002847 Search for a local minimum. Step number 22 out of a maximum of 152 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 12 13 14 15 16 17 18 19 20 21 22 DE= -9.84D-08 DEPred=-1.29D-08 R= 7.64D+00 Trust test= 7.64D+00 RLast= 1.94D-03 DXMaxT set to 6.24D-01 ITU= 0 0 0 0 1 1 1 -1 1 1 1 1 1 -1 1 0 1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00132 0.00188 0.00764 0.01146 0.01648 Eigenvalues --- 0.01670 0.02020 0.02142 0.02162 0.02171 Eigenvalues --- 0.02175 0.02186 0.02190 0.02193 0.02194 Eigenvalues --- 0.02196 0.02199 0.02209 0.02216 0.02227 Eigenvalues --- 0.02265 0.02321 0.03809 0.06474 0.06586 Eigenvalues --- 0.07940 0.14710 0.15526 0.15725 0.15949 Eigenvalues --- 0.15995 0.16001 0.16004 0.16006 0.16024 Eigenvalues --- 0.16029 0.16204 0.16422 0.20412 0.21944 Eigenvalues --- 0.21993 0.22013 0.22115 0.22426 0.23619 Eigenvalues --- 0.24145 0.25820 0.26726 0.28738 0.32135 Eigenvalues --- 0.33179 0.34512 0.35471 0.35553 0.35571 Eigenvalues --- 0.35573 0.35579 0.35620 0.35627 0.35654 Eigenvalues --- 0.35832 0.36737 0.39312 0.40415 0.42442 Eigenvalues --- 0.42597 0.42774 0.43956 0.45745 0.46323 Eigenvalues --- 0.46581 0.46891 0.47052 0.47123 0.47604 Eigenvalues --- 0.48707 0.54396 0.94880 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-4.23537855D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.50476 -0.50476 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00028152 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92476 -0.00000 -0.00000 -0.00002 -0.00002 2.92474 R2 2.87767 -0.00000 0.00001 -0.00001 -0.00000 2.87766 R3 2.68572 0.00000 0.00002 0.00000 0.00002 2.68575 R4 2.06845 -0.00000 0.00000 -0.00000 -0.00000 2.06845 R5 2.81655 0.00001 0.00000 0.00002 0.00002 2.81657 R6 2.30665 0.00000 0.00001 0.00000 0.00001 2.30666 R7 2.64625 -0.00000 0.00000 -0.00001 -0.00001 2.64624 R8 2.64899 0.00001 0.00001 0.00001 0.00002 2.64901 R9 2.62665 0.00001 0.00001 0.00001 0.00002 2.62667 R10 2.03972 -0.00000 -0.00001 -0.00000 -0.00001 2.03971 R11 2.63024 -0.00001 -0.00001 -0.00001 -0.00002 2.63022 R12 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R13 2.63465 0.00001 0.00001 0.00001 0.00002 2.63468 R14 2.04750 -0.00000 -0.00000 -0.00000 -0.00000 2.04750 R15 2.62026 -0.00001 -0.00001 -0.00001 -0.00003 2.62023 R16 2.04693 0.00000 -0.00000 -0.00000 -0.00000 2.04693 R17 2.04499 -0.00000 -0.00000 -0.00000 -0.00000 2.04498 R18 2.64140 -0.00000 0.00000 -0.00000 -0.00000 2.64140 R19 2.63477 0.00000 0.00000 0.00000 0.00000 2.63478 R20 2.62672 -0.00000 0.00000 -0.00000 -0.00000 2.62672 R21 2.04787 -0.00000 -0.00000 -0.00000 -0.00000 2.04787 R22 2.63226 0.00000 -0.00000 0.00000 0.00000 2.63226 R23 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 R24 2.62778 -0.00000 -0.00000 -0.00000 -0.00000 2.62778 R25 2.04731 0.00000 -0.00000 0.00000 0.00000 2.04731 R26 2.63298 0.00000 0.00000 -0.00000 -0.00000 2.63298 R27 2.04787 -0.00000 0.00000 -0.00000 0.00000 2.04787 R28 2.04333 0.00000 -0.00000 0.00000 -0.00000 2.04333 R29 1.82275 -0.00000 -0.00000 -0.00000 -0.00000 1.82275 A1 1.94251 -0.00001 0.00003 -0.00004 -0.00001 1.94250 A2 1.97518 -0.00000 -0.00004 -0.00001 -0.00004 1.97514 A3 1.81884 0.00000 0.00002 0.00005 0.00007 1.81890 A4 1.91698 0.00000 0.00001 -0.00002 -0.00001 1.91697 A5 1.88828 0.00000 0.00001 0.00002 0.00003 1.88831 A6 1.91804 -0.00000 -0.00003 0.00000 -0.00003 1.91801 A7 2.12204 0.00001 0.00003 0.00000 0.00003 2.12207 A8 2.04887 -0.00001 -0.00002 -0.00001 -0.00003 2.04884 A9 2.11227 0.00000 -0.00001 0.00000 -0.00000 2.11227 A10 2.14744 0.00001 0.00000 0.00003 0.00003 2.14747 A11 2.05736 -0.00000 0.00001 -0.00002 -0.00001 2.05735 A12 2.07808 -0.00001 -0.00001 -0.00001 -0.00002 2.07806 A13 2.09837 0.00000 0.00000 0.00000 0.00000 2.09838 A14 2.09980 0.00000 0.00001 0.00001 0.00003 2.09983 A15 2.08500 -0.00000 -0.00002 -0.00001 -0.00003 2.08497 A16 2.09809 0.00000 0.00000 0.00001 0.00001 2.09810 A17 2.08944 -0.00000 -0.00001 -0.00001 -0.00003 2.08941 A18 2.09565 0.00000 0.00001 0.00001 0.00002 2.09567 A19 2.09402 -0.00000 -0.00000 -0.00000 -0.00001 2.09401 A20 2.09453 0.00000 0.00001 0.00001 0.00003 2.09455 A21 2.09464 -0.00000 -0.00001 -0.00001 -0.00002 2.09462 A22 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A23 2.09640 -0.00000 -0.00001 -0.00001 -0.00002 2.09638 A24 2.09385 0.00000 0.00001 0.00001 0.00002 2.09387 A25 2.10477 0.00000 0.00001 0.00001 0.00002 2.10478 A26 2.07412 -0.00001 -0.00002 -0.00002 -0.00004 2.07408 A27 2.10429 0.00000 0.00001 0.00001 0.00002 2.10431 A28 2.08776 0.00000 0.00002 -0.00000 0.00002 2.08778 A29 2.11737 -0.00000 -0.00001 -0.00001 -0.00002 2.11735 A30 2.07775 0.00000 -0.00001 0.00001 0.00000 2.07775 A31 2.10372 -0.00000 0.00000 -0.00001 -0.00001 2.10371 A32 2.09247 0.00000 0.00000 0.00001 0.00001 2.09247 A33 2.08700 0.00000 -0.00001 0.00000 -0.00000 2.08699 A34 2.09805 0.00000 0.00000 0.00000 0.00000 2.09805 A35 2.08825 0.00000 0.00000 0.00000 0.00000 2.08825 A36 2.09689 -0.00000 -0.00000 -0.00000 -0.00001 2.09688 A37 2.08535 0.00000 -0.00000 0.00001 0.00000 2.08536 A38 2.09837 -0.00000 -0.00000 -0.00000 -0.00001 2.09837 A39 2.09945 -0.00000 0.00000 -0.00000 0.00000 2.09946 A40 2.10121 -0.00000 -0.00000 -0.00001 -0.00001 2.10121 A41 2.09592 0.00000 0.00000 0.00000 0.00000 2.09593 A42 2.08605 0.00000 -0.00000 0.00000 0.00000 2.08605 A43 2.10028 0.00000 0.00001 -0.00000 0.00000 2.10028 A44 2.08868 -0.00000 -0.00001 -0.00001 -0.00002 2.08866 A45 2.09421 0.00000 0.00000 0.00001 0.00002 2.09423 A46 1.89508 -0.00000 -0.00000 -0.00002 -0.00002 1.89506 D1 -1.42963 0.00000 0.00017 0.00002 0.00020 -1.42943 D2 1.71112 0.00000 0.00012 0.00001 0.00014 1.71126 D3 0.73914 0.00000 0.00018 -0.00004 0.00014 0.73928 D4 -2.40329 -0.00000 0.00013 -0.00005 0.00008 -2.40321 D5 2.82229 0.00000 0.00014 -0.00001 0.00013 2.82242 D6 -0.32014 -0.00000 0.00009 -0.00002 0.00007 -0.32007 D7 -0.92376 -0.00000 0.00027 -0.00004 0.00023 -0.92353 D8 2.24475 -0.00000 0.00031 -0.00008 0.00023 2.24498 D9 -3.12504 0.00000 0.00029 0.00001 0.00030 -3.12475 D10 0.04346 0.00000 0.00033 -0.00003 0.00030 0.04376 D11 1.06452 0.00000 0.00031 0.00000 0.00032 1.06484 D12 -2.05015 0.00000 0.00036 -0.00004 0.00032 -2.04983 D13 1.19613 0.00001 0.00015 0.00023 0.00038 1.19650 D14 -2.90443 -0.00000 0.00017 0.00015 0.00032 -2.90411 D15 -0.82902 0.00000 0.00017 0.00017 0.00034 -0.82868 D16 0.25049 0.00000 -0.00012 0.00001 -0.00011 0.25038 D17 -2.91780 -0.00000 -0.00019 0.00005 -0.00013 -2.91794 D18 -2.89023 0.00000 -0.00007 0.00002 -0.00005 -2.89028 D19 0.22466 0.00000 -0.00014 0.00006 -0.00007 0.22459 D20 3.10568 -0.00000 -0.00008 0.00001 -0.00006 3.10561 D21 -0.03186 -0.00000 -0.00016 0.00000 -0.00016 -0.03202 D22 -0.00891 -0.00000 -0.00001 -0.00003 -0.00004 -0.00895 D23 3.13673 -0.00000 -0.00009 -0.00004 -0.00013 3.13660 D24 -3.11947 0.00000 0.00006 -0.00002 0.00004 -3.11943 D25 0.02526 0.00000 0.00004 -0.00002 0.00002 0.02528 D26 -0.00349 -0.00000 -0.00001 0.00002 0.00002 -0.00347 D27 3.14124 -0.00000 -0.00002 0.00002 -0.00000 3.14124 D28 0.01428 0.00000 0.00001 0.00002 0.00003 0.01430 D29 -3.13110 0.00000 0.00000 0.00001 0.00002 -3.13108 D30 -3.13134 0.00000 0.00009 0.00003 0.00012 -3.13122 D31 0.00647 0.00000 0.00009 0.00002 0.00011 0.00658 D32 -0.00720 -0.00000 0.00001 -0.00000 0.00001 -0.00719 D33 3.13336 0.00000 0.00002 -0.00001 0.00001 3.13337 D34 3.13820 0.00000 0.00001 0.00001 0.00001 3.13821 D35 -0.00444 0.00000 0.00002 -0.00000 0.00002 -0.00441 D36 -0.00519 0.00000 -0.00002 -0.00001 -0.00003 -0.00522 D37 3.13850 -0.00000 -0.00002 -0.00002 -0.00004 3.13845 D38 3.13744 -0.00000 -0.00003 0.00000 -0.00003 3.13741 D39 -0.00206 -0.00000 -0.00003 -0.00002 -0.00005 -0.00210 D40 0.01053 0.00000 0.00002 -0.00000 0.00002 0.01055 D41 -3.13425 0.00000 0.00004 -0.00000 0.00003 -3.13422 D42 -3.13315 0.00000 0.00002 0.00001 0.00003 -3.13312 D43 0.00525 0.00000 0.00004 0.00001 0.00005 0.00529 D44 -3.12057 -0.00000 0.00005 -0.00004 0.00001 -3.12056 D45 0.01758 -0.00000 0.00005 -0.00003 0.00002 0.01760 D46 -0.00528 0.00000 0.00001 -0.00000 0.00001 -0.00527 D47 3.13287 0.00000 0.00001 0.00001 0.00002 3.13289 D48 3.11949 0.00000 -0.00004 0.00004 -0.00000 3.11948 D49 -0.01544 0.00000 -0.00006 0.00003 -0.00003 -0.01547 D50 0.00466 0.00000 0.00000 -0.00000 -0.00000 0.00466 D51 -3.13027 -0.00000 -0.00002 -0.00001 -0.00003 -3.13029 D52 0.00163 -0.00000 -0.00001 0.00001 -0.00000 0.00162 D53 3.14105 0.00000 0.00000 0.00001 0.00001 3.14106 D54 -3.13653 -0.00000 -0.00001 -0.00001 -0.00002 -3.13655 D55 0.00289 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D56 0.00269 -0.00000 0.00000 -0.00001 -0.00001 0.00268 D57 3.14138 -0.00000 -0.00000 -0.00000 -0.00000 3.14137 D58 -3.13672 -0.00000 -0.00001 -0.00001 -0.00002 -3.13674 D59 0.00197 -0.00000 -0.00002 -0.00000 -0.00002 0.00195 D60 -0.00331 0.00000 0.00001 0.00001 0.00001 -0.00330 D61 3.13634 0.00000 0.00001 0.00001 0.00001 3.13635 D62 3.14119 0.00000 0.00001 -0.00000 0.00001 3.14120 D63 -0.00235 0.00000 0.00001 0.00000 0.00001 -0.00234 D64 -0.00039 -0.00000 -0.00001 -0.00000 -0.00001 -0.00040 D65 3.13451 0.00000 0.00001 0.00000 0.00002 3.13453 D66 -3.14005 -0.00000 -0.00001 -0.00000 -0.00001 -3.14006 D67 -0.00515 0.00000 0.00001 0.00000 0.00002 -0.00513 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001117 0.001800 YES RMS Displacement 0.000282 0.001200 YES Predicted change in Energy=-4.608261D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5477 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5228 -DE/DX = 0.0 ! ! R3 R(1,26) 1.4212 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4905 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2206 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4003 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4018 -DE/DX = 0.0 ! ! R9 R(4,5) 1.39 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0794 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3919 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0831 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3942 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0835 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3866 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0822 -DE/DX = 0.0 ! ! R18 R(15,16) 1.3978 -DE/DX = 0.0 ! ! R19 R(15,20) 1.3943 -DE/DX = 0.0 ! ! R20 R(16,17) 1.39 -DE/DX = 0.0 ! ! R21 R(16,25) 1.0837 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3929 -DE/DX = 0.0 ! ! R23 R(17,24) 1.0835 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3906 -DE/DX = 0.0 ! ! R25 R(18,23) 1.0834 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3933 -DE/DX = 0.0 ! ! R27 R(19,22) 1.0837 -DE/DX = 0.0 ! ! R28 R(20,21) 1.0813 -DE/DX = 0.0 ! ! R29 R(26,27) 0.9646 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.2976 -DE/DX = 0.0 ! ! A2 A(2,1,26) 113.1694 -DE/DX = 0.0 ! ! A3 A(2,1,28) 104.2118 -DE/DX = 0.0 ! ! A4 A(15,1,26) 109.8349 -DE/DX = 0.0 ! ! A5 A(15,1,28) 108.1904 -DE/DX = 0.0 ! ! A6 A(26,1,28) 109.8954 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.5839 -DE/DX = 0.0 ! ! A8 A(1,2,14) 117.3917 -DE/DX = 0.0 ! ! A9 A(3,2,14) 121.0244 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.0392 -DE/DX = 0.0 ! ! A11 A(2,3,8) 117.8782 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.0653 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.228 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.3096 -DE/DX = 0.0 ! ! A15 A(5,4,13) 119.4619 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.2117 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.716 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.072 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.9784 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.0076 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.014 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.9165 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.1147 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.9687 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.5942 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.8384 -DE/DX = 0.0 ! ! A27 A(7,8,9) 120.5672 -DE/DX = 0.0 ! ! A28 A(1,15,16) 119.62 -DE/DX = 0.0 ! ! A29 A(1,15,20) 121.3164 -DE/DX = 0.0 ! ! A30 A(16,15,20) 119.046 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.5341 -DE/DX = 0.0 ! ! A32 A(15,16,25) 119.8895 -DE/DX = 0.0 ! ! A33 A(17,16,25) 119.576 -DE/DX = 0.0 ! ! A34 A(16,17,18) 120.2093 -DE/DX = 0.0 ! ! A35 A(16,17,24) 119.6477 -DE/DX = 0.0 ! ! A36 A(18,17,24) 120.1429 -DE/DX = 0.0 ! ! A37 A(17,18,19) 119.482 -DE/DX = 0.0 ! ! A38 A(17,18,23) 120.2279 -DE/DX = 0.0 ! ! A39 A(19,18,23) 120.2899 -DE/DX = 0.0 ! ! A40 A(18,19,20) 120.3906 -DE/DX = 0.0 ! ! A41 A(18,19,22) 120.0875 -DE/DX = 0.0 ! ! A42 A(20,19,22) 119.5218 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.3371 -DE/DX = 0.0 ! ! A44 A(15,20,21) 119.6724 -DE/DX = 0.0 ! ! A45 A(19,20,21) 119.9894 -DE/DX = 0.0 ! ! A46 A(1,26,27) 108.5799 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -81.9118 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 98.0401 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) 42.3496 -DE/DX = 0.0 ! ! D4 D(26,1,2,14) -137.6985 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) 161.7054 -DE/DX = 0.0 ! ! D6 D(28,1,2,14) -18.3427 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -52.9274 -DE/DX = 0.0 ! ! D8 D(2,1,15,20) 128.6148 -DE/DX = 0.0 ! ! D9 D(26,1,15,16) -179.0519 -DE/DX = 0.0 ! ! D10 D(26,1,15,20) 2.4903 -DE/DX = 0.0 ! ! D11 D(28,1,15,16) 60.9928 -DE/DX = 0.0 ! ! D12 D(28,1,15,20) -117.4651 -DE/DX = 0.0 ! ! D13 D(2,1,26,27) 68.533 -DE/DX = 0.0 ! ! D14 D(15,1,26,27) -166.4117 -DE/DX = 0.0 ! ! D15 D(28,1,26,27) -47.4994 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 14.352 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -167.1778 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) -165.5981 -DE/DX = 0.0 ! ! D19 D(14,2,3,8) 12.8721 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 177.9421 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) -1.8255 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -0.5108 -DE/DX = 0.0 ! ! D23 D(8,3,4,13) 179.7217 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) -178.7327 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) 1.4471 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) -0.2 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) 179.9799 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 0.8181 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -179.3989 -DE/DX = 0.0 ! ! D30 D(13,4,5,6) -179.4124 -DE/DX = 0.0 ! ! D31 D(13,4,5,12) 0.3707 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -0.4123 -DE/DX = 0.0 ! ! D33 D(4,5,6,11) 179.5282 -DE/DX = 0.0 ! ! D34 D(12,5,6,7) 179.8055 -DE/DX = 0.0 ! ! D35 D(12,5,6,11) -0.2541 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) -0.2975 -DE/DX = 0.0 ! ! D37 D(5,6,7,10) 179.8226 -DE/DX = 0.0 ! ! D38 D(11,6,7,8) 179.7621 -DE/DX = 0.0 ! ! D39 D(11,6,7,10) -0.1178 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 0.6034 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) -179.5795 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -179.5165 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 0.3005 -DE/DX = 0.0 ! ! D44 D(1,15,16,17) -178.7955 -DE/DX = 0.0 ! ! D45 D(1,15,16,25) 1.0072 -DE/DX = 0.0 ! ! D46 D(20,15,16,17) -0.3026 -DE/DX = 0.0 ! ! D47 D(20,15,16,25) 179.5002 -DE/DX = 0.0 ! ! D48 D(1,15,20,19) 178.7334 -DE/DX = 0.0 ! ! D49 D(1,15,20,21) -0.8846 -DE/DX = 0.0 ! ! D50 D(16,15,20,19) 0.2669 -DE/DX = 0.0 ! ! D51 D(16,15,20,21) -179.3511 -DE/DX = 0.0 ! ! D52 D(15,16,17,18) 0.0932 -DE/DX = 0.0 ! ! D53 D(15,16,17,24) 179.9687 -DE/DX = 0.0 ! ! D54 D(25,16,17,18) -179.7102 -DE/DX = 0.0 ! ! D55 D(25,16,17,24) 0.1654 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) 0.1542 -DE/DX = 0.0 ! ! D57 D(16,17,18,23) 179.9878 -DE/DX = 0.0 ! ! D58 D(24,17,18,19) -179.7208 -DE/DX = 0.0 ! ! D59 D(24,17,18,23) 0.1128 -DE/DX = 0.0 ! ! D60 D(17,18,19,20) -0.1896 -DE/DX = 0.0 ! ! D61 D(17,18,19,22) 179.699 -DE/DX = 0.0 ! ! D62 D(23,18,19,20) 179.9769 -DE/DX = 0.0 ! ! D63 D(23,18,19,22) -0.1345 -DE/DX = 0.0 ! ! D64 D(18,19,20,15) -0.0224 -DE/DX = 0.0 ! ! D65 D(18,19,20,21) 179.5943 -DE/DX = 0.0 ! ! D66 D(22,19,20,15) -179.9116 -DE/DX = 0.0 ! ! D67 D(22,19,20,21) -0.2948 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.313558 0.020903 0.019511 2 6 0 0.262612 0.378601 1.524462 3 6 0 1.411694 0.100881 2.432171 4 6 0 2.693280 -0.217289 1.966079 5 6 0 3.733413 -0.423825 2.864668 6 6 0 3.504099 -0.332468 4.234470 7 6 0 2.229628 -0.024462 4.708436 8 6 0 1.193738 0.196480 3.813605 9 1 0 0.202012 0.442885 4.169742 10 1 0 2.048039 0.044369 5.774075 11 1 0 4.315588 -0.501621 4.932198 12 1 0 4.723631 -0.659914 2.494705 13 1 0 2.882546 -0.300491 0.906689 14 8 0 -0.758296 0.900265 1.943446 15 6 0 1.047317 1.090240 -0.778626 16 6 0 0.655349 2.427176 -0.665842 17 6 0 1.295465 3.415485 -1.404489 18 6 0 2.335833 3.081660 -2.268468 19 6 0 2.726184 1.752389 -2.388174 20 6 0 2.086219 0.760441 -1.648040 21 1 0 2.390632 -0.271979 -1.751066 22 1 0 3.531144 1.481041 -3.061071 23 1 0 2.834827 3.851694 -2.844472 24 1 0 0.979586 4.447270 -1.306315 25 1 0 -0.155949 2.697776 -0.000302 26 8 0 0.892787 -1.252050 -0.233394 27 1 0 0.296438 -1.932817 0.100218 28 1 0 -0.735614 0.021361 -0.292477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547714 0.000000 3 C 2.652023 1.490454 0.000000 4 C 3.083656 2.541310 1.400335 0.000000 5 C 4.470806 3.806114 2.419246 1.389963 0.000000 6 C 5.298141 4.284507 2.795394 2.411699 1.391865 7 C 5.065510 3.764213 2.422005 2.787952 2.412538 8 C 3.898806 2.477971 1.401786 2.415199 2.781224 9 H 4.173119 2.646755 2.144633 3.390926 3.863314 10 H 6.010323 4.621545 3.402419 3.871129 3.394752 11 H 6.357968 5.367874 3.878884 3.392726 2.149339 12 H 5.102826 4.681941 3.398771 2.144222 1.083117 13 H 2.736800 2.776123 2.156757 1.079375 2.138427 14 O 2.371428 1.220628 2.363625 3.628059 4.772558 15 C 1.522796 2.535035 3.379470 3.457199 4.772954 16 C 2.525209 3.024621 3.947327 4.251277 5.483355 17 C 3.809870 4.343755 5.071496 5.148948 6.237756 18 C 4.323503 5.098146 5.642259 5.379797 6.371086 19 C 3.823056 4.823401 5.262232 4.779145 5.774320 20 C 2.543614 3.679145 4.187854 3.792932 4.947754 21 H 2.744988 3.959899 4.312402 3.729845 4.809482 22 H 4.687734 5.738099 6.047529 5.372017 6.227665 23 H 5.406862 6.145425 6.628490 6.302226 7.189006 24 H 4.668419 5.008135 5.749269 5.950077 6.979128 25 H 2.717807 2.806896 3.888225 4.525744 5.751485 26 O 1.421224 2.479153 3.033962 3.024928 4.284052 27 H 1.955461 2.715192 3.289031 3.488456 4.661764 28 H 1.094577 2.103649 3.470008 4.112826 5.489805 6 7 8 9 10 6 C 0.000000 7 C 1.394197 0.000000 8 C 2.407214 1.386581 0.000000 9 H 3.392512 2.149379 1.082160 0.000000 10 H 2.152324 1.083189 2.143925 2.478007 0.000000 11 H 1.083491 2.151506 3.388885 4.288932 2.479645 12 H 2.149712 3.394768 3.864331 4.946408 4.290579 13 H 3.385480 3.867269 3.398413 4.287818 4.950432 14 O 4.993639 4.174683 2.793428 2.467343 4.825121 15 C 5.761163 5.722610 4.680686 5.061616 6.710676 16 C 6.304289 6.113243 5.033022 5.246503 7.006417 17 C 7.122013 7.076281 6.131953 6.411244 7.966341 18 C 7.437023 7.637831 6.827903 7.277834 8.601771 19 C 6.986501 7.332505 6.575051 7.147902 8.366572 20 C 6.148882 6.406358 5.562745 6.123534 7.456675 21 H 6.088522 6.466247 5.711179 6.352720 7.539575 22 H 7.517610 8.020331 7.373922 8.027798 9.073226 23 H 8.250246 8.511009 7.770699 8.231093 9.454846 24 H 7.740759 7.598435 6.657977 6.828391 8.405894 25 H 6.364873 5.939172 4.756471 4.754149 6.726185 26 O 5.256081 5.264580 4.308945 4.768394 6.253399 27 H 5.471951 5.349272 4.373590 4.713163 6.258596 28 H 6.212375 5.814111 4.540151 4.579107 6.674751 11 12 13 14 15 11 H 0.000000 12 H 2.476475 0.000000 13 H 4.277708 2.457758 0.000000 14 O 6.053282 5.726217 3.971449 0.000000 15 C 6.769721 5.224272 2.853503 3.272003 0.000000 16 C 7.301592 6.005838 3.856607 3.337398 1.397769 17 C 8.038562 6.600373 4.654981 4.664004 2.420754 18 C 8.283050 6.510666 4.671130 5.663244 2.801010 19 C 7.822699 5.800992 3.885213 5.624112 2.418198 20 C 7.061333 5.112307 2.878602 4.583621 1.394261 21 H 6.958750 4.860036 2.703045 4.993928 2.146107 22 H 8.272765 6.072262 4.397460 6.616780 3.395832 23 H 9.034413 7.240788 5.595903 6.674250 3.884397 24 H 8.633625 7.385726 5.573138 5.114921 3.398926 25 H 7.386497 6.427242 4.364021 2.715146 2.153557 26 O 6.241959 4.740096 2.482820 3.478098 2.409871 27 H 6.445923 5.191713 3.162726 3.540665 3.236519 28 H 7.285971 6.167322 3.825266 2.402569 2.134874 16 17 18 19 20 16 C 0.000000 17 C 1.390002 0.000000 18 C 2.412631 1.392933 0.000000 19 C 2.776711 2.404263 1.390563 0.000000 20 C 2.406264 2.780983 2.415636 1.393311 0.000000 21 H 3.387382 3.862240 3.393760 2.148620 1.081283 22 H 3.860374 3.388892 2.149178 1.083688 2.145630 23 H 3.394968 2.152548 1.083387 2.151068 3.398192 24 H 2.143855 1.083512 2.151752 3.388718 3.864469 25 H 1.083684 2.143234 3.391301 3.860360 3.390519 26 O 3.712154 4.829027 5.000495 4.126872 2.734158 27 H 4.441306 5.645045 5.908874 5.067198 3.676052 28 H 2.803948 4.108763 4.764846 4.401414 3.216602 21 22 23 24 25 21 H 0.000000 22 H 2.467784 0.000000 23 H 4.289234 2.480276 0.000000 24 H 4.945722 4.288138 2.482450 0.000000 25 H 4.285987 4.944026 4.285507 2.460862 0.000000 26 O 2.346786 4.735659 6.052888 5.800081 4.093324 27 H 3.251351 5.666700 6.969590 6.568907 4.653724 28 H 3.462216 5.291597 5.825133 4.853705 2.754010 26 27 28 26 O 0.000000 27 H 0.964558 0.000000 28 H 2.068032 2.244582 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633153 1.185970 1.002144 2 6 0 0.601286 1.384421 0.089895 3 6 0 1.653676 0.336810 -0.038319 4 6 0 1.476392 -0.981184 0.400314 5 6 0 2.482039 -1.922253 0.213073 6 6 0 3.678739 -1.556625 -0.396445 7 6 0 3.867888 -0.244781 -0.828968 8 6 0 2.860498 0.692263 -0.656573 9 1 0 2.993453 1.711700 -0.994419 10 1 0 4.799421 0.042865 -1.300991 11 1 0 4.463390 -2.291061 -0.533847 12 1 0 2.332260 -2.941722 0.546825 13 1 0 0.556927 -1.275650 0.882938 14 8 0 0.681888 2.435713 -0.525103 15 6 0 -1.708051 0.361489 0.306635 16 6 0 -2.163213 0.745644 -0.957885 17 6 0 -3.161305 0.021382 -1.599258 18 6 0 -3.720672 -1.096736 -0.985106 19 6 0 -3.274992 -1.480081 0.275085 20 6 0 -2.274108 -0.755772 0.919230 21 1 0 -1.937043 -1.055755 1.901864 22 1 0 -3.706754 -2.345477 0.764014 23 1 0 -4.498755 -1.661340 -1.484643 24 1 0 -3.503694 0.332289 -2.579108 25 1 0 -1.738522 1.616610 -1.443094 26 8 0 -0.312831 0.600523 2.256943 27 1 0 0.198933 1.236286 2.771021 28 1 0 -1.022204 2.198071 1.151779 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9428057 0.3411222 0.3162373 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14690 -19.13061 -10.27667 -10.24815 -10.19688 Alpha occ. eigenvalues -- -10.19630 -10.19068 -10.19032 -10.18896 -10.18558 Alpha occ. eigenvalues -- -10.18537 -10.18129 -10.18066 -10.18052 -10.17929 Alpha occ. eigenvalues -- -10.17896 -1.06653 -1.04692 -0.87550 -0.87035 Alpha occ. eigenvalues -- -0.79070 -0.77359 -0.76342 -0.75670 -0.71006 Alpha occ. eigenvalues -- -0.64772 -0.62178 -0.62046 -0.60029 -0.57083 Alpha occ. eigenvalues -- -0.55210 -0.52652 -0.51124 -0.49040 -0.47152 Alpha occ. eigenvalues -- -0.46782 -0.45796 -0.45326 -0.44429 -0.44289 Alpha occ. eigenvalues -- -0.43424 -0.43058 -0.41152 -0.38480 -0.37854 Alpha occ. eigenvalues -- -0.37541 -0.36959 -0.35925 -0.35595 -0.35210 Alpha occ. eigenvalues -- -0.32106 -0.28060 -0.27149 -0.26984 -0.26556 Alpha occ. eigenvalues -- -0.25189 Alpha virt. eigenvalues -- -0.07995 -0.02812 -0.02371 -0.02100 -0.00314 Alpha virt. eigenvalues -- 0.00755 0.01234 0.01800 0.02112 0.03294 Alpha virt. eigenvalues -- 0.03522 0.03855 0.04476 0.04568 0.05260 Alpha virt. eigenvalues -- 0.05747 0.06388 0.07215 0.07429 0.07844 Alpha virt. eigenvalues -- 0.08130 0.09088 0.09414 0.10618 0.10851 Alpha virt. eigenvalues -- 0.11083 0.11695 0.12287 0.12494 0.12673 Alpha virt. eigenvalues -- 0.12934 0.13773 0.14040 0.14222 0.14642 Alpha virt. eigenvalues -- 0.14839 0.15552 0.15928 0.16113 0.16648 Alpha virt. eigenvalues -- 0.16740 0.17587 0.17840 0.17975 0.18395 Alpha virt. eigenvalues -- 0.18917 0.19117 0.19407 0.19889 0.20039 Alpha virt. eigenvalues -- 0.20115 0.20567 0.20787 0.21318 0.21770 Alpha virt. eigenvalues -- 0.22138 0.22404 0.22795 0.23096 0.23157 Alpha virt. eigenvalues -- 0.23499 0.23876 0.24166 0.24242 0.24900 Alpha virt. eigenvalues -- 0.25059 0.26056 0.26400 0.26862 0.27092 Alpha virt. eigenvalues -- 0.27205 0.27578 0.28072 0.28554 0.28675 Alpha virt. eigenvalues -- 0.29822 0.30272 0.30952 0.31788 0.32029 Alpha virt. eigenvalues -- 0.32288 0.32563 0.32986 0.33767 0.34062 Alpha virt. eigenvalues -- 0.34445 0.35872 0.36321 0.37461 0.38500 Alpha virt. eigenvalues -- 0.38914 0.41846 0.42524 0.43370 0.45018 Alpha virt. eigenvalues -- 0.45327 0.46569 0.47270 0.48500 0.49320 Alpha virt. eigenvalues -- 0.49672 0.50455 0.50781 0.50839 0.51282 Alpha virt. eigenvalues -- 0.51988 0.52290 0.52538 0.52907 0.53342 Alpha virt. eigenvalues -- 0.53758 0.54800 0.55141 0.55572 0.57161 Alpha virt. eigenvalues -- 0.57488 0.58884 0.59921 0.60356 0.60745 Alpha virt. eigenvalues -- 0.61002 0.62474 0.62683 0.63037 0.63516 Alpha virt. eigenvalues -- 0.63881 0.64385 0.64630 0.65085 0.65489 Alpha virt. eigenvalues -- 0.66067 0.66694 0.66986 0.67864 0.68768 Alpha virt. eigenvalues -- 0.69867 0.70274 0.70557 0.70667 0.71116 Alpha virt. eigenvalues -- 0.72115 0.72910 0.73812 0.74645 0.75632 Alpha virt. eigenvalues -- 0.75828 0.76331 0.76766 0.77047 0.78234 Alpha virt. eigenvalues -- 0.79213 0.79695 0.79921 0.80278 0.80880 Alpha virt. eigenvalues -- 0.80988 0.81489 0.81549 0.82197 0.83058 Alpha virt. eigenvalues -- 0.83235 0.83895 0.84354 0.84747 0.85551 Alpha virt. eigenvalues -- 0.86143 0.87890 0.89313 0.90061 0.92103 Alpha virt. eigenvalues -- 0.93168 0.95388 0.96510 0.99070 0.99500 Alpha virt. eigenvalues -- 1.01495 1.02874 1.03205 1.04355 1.06103 Alpha virt. eigenvalues -- 1.06858 1.07992 1.08545 1.11034 1.11981 Alpha virt. eigenvalues -- 1.13372 1.14844 1.15390 1.15866 1.16947 Alpha virt. eigenvalues -- 1.17484 1.18774 1.19287 1.20283 1.21858 Alpha virt. eigenvalues -- 1.22067 1.22728 1.23531 1.25247 1.25713 Alpha virt. eigenvalues -- 1.27555 1.28332 1.28705 1.29799 1.30380 Alpha virt. eigenvalues -- 1.31771 1.32685 1.33029 1.33336 1.33823 Alpha virt. eigenvalues -- 1.34269 1.34934 1.35697 1.36364 1.37443 Alpha virt. eigenvalues -- 1.38144 1.39164 1.40374 1.42772 1.43324 Alpha virt. eigenvalues -- 1.46053 1.47110 1.48143 1.48400 1.51034 Alpha virt. eigenvalues -- 1.51642 1.52979 1.54474 1.55078 1.56431 Alpha virt. eigenvalues -- 1.57552 1.58116 1.59187 1.60371 1.61740 Alpha virt. eigenvalues -- 1.62627 1.63904 1.65042 1.66113 1.67052 Alpha virt. eigenvalues -- 1.68672 1.72179 1.75229 1.75976 1.76483 Alpha virt. eigenvalues -- 1.78394 1.78899 1.79987 1.81228 1.83004 Alpha virt. eigenvalues -- 1.85160 1.86324 1.91574 1.93123 1.95769 Alpha virt. eigenvalues -- 1.96380 1.98508 1.99954 2.00636 2.02852 Alpha virt. eigenvalues -- 2.07125 2.10398 2.12499 2.15835 2.17984 Alpha virt. eigenvalues -- 2.20520 2.21675 2.23184 2.24760 2.30407 Alpha virt. eigenvalues -- 2.33699 2.34529 2.34784 2.35686 2.38778 Alpha virt. eigenvalues -- 2.42751 2.44693 2.47920 2.54674 2.58796 Alpha virt. eigenvalues -- 2.60942 2.62339 2.63681 2.64533 2.65899 Alpha virt. eigenvalues -- 2.66474 2.66746 2.66896 2.68292 2.70229 Alpha virt. eigenvalues -- 2.73347 2.74457 2.75408 2.75691 2.76807 Alpha virt. eigenvalues -- 2.77721 2.78895 2.81954 2.82934 2.83572 Alpha virt. eigenvalues -- 2.83769 2.84585 2.85328 2.87307 2.89313 Alpha virt. eigenvalues -- 2.90164 2.92669 2.94280 2.94629 2.97863 Alpha virt. eigenvalues -- 2.98405 2.99594 3.02895 3.05997 3.07649 Alpha virt. eigenvalues -- 3.09190 3.10449 3.11574 3.11915 3.12243 Alpha virt. eigenvalues -- 3.14040 3.16018 3.16777 3.17742 3.17976 Alpha virt. eigenvalues -- 3.19547 3.21980 3.23138 3.26456 3.28306 Alpha virt. eigenvalues -- 3.28546 3.29588 3.29958 3.30083 3.30770 Alpha virt. eigenvalues -- 3.31926 3.32629 3.33095 3.33661 3.36490 Alpha virt. eigenvalues -- 3.39126 3.39466 3.41013 3.42487 3.43292 Alpha virt. eigenvalues -- 3.44789 3.46030 3.47341 3.48157 3.48761 Alpha virt. eigenvalues -- 3.49935 3.51130 3.51927 3.54842 3.55162 Alpha virt. eigenvalues -- 3.56975 3.57362 3.57998 3.58390 3.59137 Alpha virt. eigenvalues -- 3.60813 3.61850 3.62127 3.62838 3.63783 Alpha virt. eigenvalues -- 3.65148 3.65503 3.66438 3.68171 3.68828 Alpha virt. eigenvalues -- 3.70123 3.71018 3.74225 3.75056 3.75498 Alpha virt. eigenvalues -- 3.76001 3.76464 3.77539 3.79011 3.80164 Alpha virt. eigenvalues -- 3.83101 3.86058 3.86981 3.87217 3.88973 Alpha virt. eigenvalues -- 3.89954 3.91137 3.92090 3.92738 3.93881 Alpha virt. eigenvalues -- 3.94462 3.95636 3.96974 3.97302 4.02131 Alpha virt. eigenvalues -- 4.03595 4.07324 4.09177 4.10555 4.11741 Alpha virt. eigenvalues -- 4.16917 4.18350 4.26305 4.33173 4.53158 Alpha virt. eigenvalues -- 4.53766 4.56109 4.58288 4.64979 4.66254 Alpha virt. eigenvalues -- 4.82180 4.83081 4.86501 4.91578 5.12318 Alpha virt. eigenvalues -- 5.15561 5.29122 5.29533 5.42245 5.51509 Alpha virt. eigenvalues -- 5.85970 6.05277 6.82237 6.87786 6.91158 Alpha virt. eigenvalues -- 7.01542 7.05299 7.06508 7.20256 7.25721 Alpha virt. eigenvalues -- 7.29211 7.36733 23.66670 23.68672 23.90420 Alpha virt. eigenvalues -- 23.97428 24.00282 24.00324 24.05300 24.07913 Alpha virt. eigenvalues -- 24.09867 24.10805 24.13319 24.14023 24.19475 Alpha virt. eigenvalues -- 24.20928 50.02285 50.05058 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.600854 -1.305844 0.307899 -0.137193 -0.187781 0.019887 2 C -1.305844 8.432102 -1.973093 0.372977 0.229881 -0.068667 3 C 0.307899 -1.973093 10.021822 -0.133947 0.038386 -1.006187 4 C -0.137193 0.372977 -0.133947 8.783981 -1.109409 0.282652 5 C -0.187781 0.229881 0.038386 -1.109409 8.961417 -0.210650 6 C 0.019887 -0.068667 -1.006187 0.282652 -0.210650 5.636048 7 C -0.112284 -0.076063 0.543171 -0.375089 0.774521 -0.042601 8 C 0.058336 -0.290325 -2.708260 -1.626382 -2.486542 1.135876 9 H 0.006279 -0.006803 -0.126827 0.004026 -0.011765 0.033631 10 H 0.000292 0.003252 0.022374 -0.007369 0.022574 -0.080367 11 H -0.000054 0.001093 -0.001221 0.021218 -0.068801 0.447502 12 H 0.001567 -0.000770 0.043448 -0.066758 0.438817 -0.090054 13 H 0.017444 0.026206 -0.130032 0.460563 -0.039045 0.020987 14 O -0.039046 0.402471 0.084887 -0.041419 -0.002849 -0.010416 15 C -2.062810 0.612950 -0.277563 0.345740 0.180454 -0.028195 16 C 0.496232 -0.173648 -0.133302 0.443460 0.152966 -0.005560 17 C -0.531794 0.154744 -0.066506 0.089163 0.016366 -0.002665 18 C 0.113782 -0.016050 0.024509 -0.013231 -0.010351 -0.000042 19 C -0.470269 -0.128928 0.046992 -0.055895 0.049477 -0.000815 20 C 0.676492 -0.122192 0.384492 -0.562615 -0.241525 0.014874 21 H 0.028492 -0.016587 -0.007222 0.002825 0.004441 0.000386 22 H 0.001221 0.001880 -0.000787 0.000264 -0.000316 0.000002 23 H 0.000301 -0.000296 0.000258 -0.000253 -0.000094 -0.000004 24 H 0.003505 -0.000941 0.000501 -0.000191 -0.000121 0.000004 25 H -0.002655 0.035382 -0.012205 0.006763 0.000058 -0.000087 26 O 0.067378 -0.276744 0.190762 -0.136606 -0.032688 -0.000221 27 H 0.176462 -0.044829 0.032041 -0.032776 -0.015565 0.001691 28 H 0.457181 -0.153233 0.026565 0.004869 0.002167 -0.000136 7 8 9 10 11 12 1 C -0.112284 0.058336 0.006279 0.000292 -0.000054 0.001567 2 C -0.076063 -0.290325 -0.006803 0.003252 0.001093 -0.000770 3 C 0.543171 -2.708260 -0.126827 0.022374 -0.001221 0.043448 4 C -0.375089 -1.626382 0.004026 -0.007369 0.021218 -0.066758 5 C 0.774521 -2.486542 -0.011765 0.022574 -0.068801 0.438817 6 C -0.042601 1.135876 0.033631 -0.080367 0.447502 -0.090054 7 C 5.998219 -0.867442 -0.054786 0.447815 -0.079968 0.020046 8 C -0.867442 12.588122 0.494224 -0.064507 0.023071 -0.001917 9 H -0.054786 0.494224 0.534235 -0.005314 -0.000325 0.000088 10 H 0.447815 -0.064507 -0.005314 0.555527 -0.005040 -0.000340 11 H -0.079968 0.023071 -0.000325 -0.005040 0.554125 -0.005045 12 H 0.020046 -0.001917 0.000088 -0.000340 -0.005045 0.554782 13 H -0.003438 -0.005384 -0.000289 0.000098 -0.000370 -0.004264 14 O 0.025301 -0.138951 0.010371 0.000127 0.000001 0.000034 15 C 0.104283 -0.316125 -0.000580 -0.000099 0.000067 -0.000197 16 C -0.050133 -0.381793 -0.001550 0.000020 -0.000050 -0.000255 17 C -0.012204 -0.106512 -0.000313 0.000019 -0.000016 -0.000036 18 C -0.001989 0.009440 -0.000017 -0.000001 0.000002 0.000001 19 C 0.000584 0.011908 0.000005 -0.000003 0.000005 0.000337 20 C 0.004593 0.563043 0.000531 -0.000054 0.000046 -0.000071 21 H -0.000041 -0.002778 0.000000 -0.000000 0.000000 -0.000001 22 H 0.000006 -0.000012 -0.000000 0.000000 0.000000 0.000000 23 H -0.000001 0.000000 0.000000 -0.000000 -0.000000 -0.000000 24 H -0.000010 -0.000124 -0.000000 0.000000 0.000000 -0.000000 25 H 0.000265 -0.006128 -0.000003 0.000000 -0.000000 0.000000 26 O -0.000060 0.107646 -0.000183 -0.000013 0.000011 -0.000146 27 H -0.002262 0.029628 0.000016 0.000000 -0.000000 -0.000002 28 H 0.001648 -0.002213 -0.000018 -0.000001 0.000000 -0.000001 13 14 15 16 17 18 1 C 0.017444 -0.039046 -2.062810 0.496232 -0.531794 0.113782 2 C 0.026206 0.402471 0.612950 -0.173648 0.154744 -0.016050 3 C -0.130032 0.084887 -0.277563 -0.133302 -0.066506 0.024509 4 C 0.460563 -0.041419 0.345740 0.443460 0.089163 -0.013231 5 C -0.039045 -0.002849 0.180454 0.152966 0.016366 -0.010351 6 C 0.020987 -0.010416 -0.028195 -0.005560 -0.002665 -0.000042 7 C -0.003438 0.025301 0.104283 -0.050133 -0.012204 -0.001989 8 C -0.005384 -0.138951 -0.316125 -0.381793 -0.106512 0.009440 9 H -0.000289 0.010371 -0.000580 -0.001550 -0.000313 -0.000017 10 H 0.000098 0.000127 -0.000099 0.000020 0.000019 -0.000001 11 H -0.000370 0.000001 0.000067 -0.000050 -0.000016 0.000002 12 H -0.004264 0.000034 -0.000197 -0.000255 -0.000036 0.000001 13 H 0.542308 -0.000085 -0.011291 -0.007961 -0.000508 -0.001040 14 O -0.000085 8.221635 -0.085074 0.001646 0.034394 -0.000476 15 C -0.011291 -0.085074 9.135255 -1.165435 0.388383 -0.833088 16 C -0.007961 0.001646 -1.165435 9.184186 -0.506309 0.459203 17 C -0.000508 0.034394 0.388383 -0.506309 6.987919 0.069389 18 C -0.001040 -0.000476 -0.833088 0.459203 0.069389 5.492815 19 C -0.004560 0.007029 0.473711 -0.512806 0.814579 0.109713 20 C 0.007381 -0.004253 -1.216233 -1.617580 -1.407988 0.368806 21 H 0.001234 -0.000027 -0.132534 0.013849 -0.009237 0.029911 22 H 0.000008 -0.000006 0.026015 -0.012161 0.027495 -0.082996 23 H 0.000002 0.000000 -0.007580 0.033140 -0.088022 0.460702 24 H 0.000002 -0.000017 0.024795 -0.075604 0.455950 -0.082007 25 H 0.000009 -0.000522 -0.085658 0.441012 -0.064070 0.025945 26 O -0.008694 0.006444 0.182012 0.221549 0.028409 -0.005017 27 H 0.000009 -0.000965 -0.090130 -0.005665 -0.002717 0.000919 28 H -0.000171 0.001355 0.002060 -0.070178 -0.003647 -0.001347 19 20 21 22 23 24 1 C -0.470269 0.676492 0.028492 0.001221 0.000301 0.003505 2 C -0.128928 -0.122192 -0.016587 0.001880 -0.000296 -0.000941 3 C 0.046992 0.384492 -0.007222 -0.000787 0.000258 0.000501 4 C -0.055895 -0.562615 0.002825 0.000264 -0.000253 -0.000191 5 C 0.049477 -0.241525 0.004441 -0.000316 -0.000094 -0.000121 6 C -0.000815 0.014874 0.000386 0.000002 -0.000004 0.000004 7 C 0.000584 0.004593 -0.000041 0.000006 -0.000001 -0.000010 8 C 0.011908 0.563043 -0.002778 -0.000012 0.000000 -0.000124 9 H 0.000005 0.000531 0.000000 -0.000000 0.000000 -0.000000 10 H -0.000003 -0.000054 -0.000000 0.000000 -0.000000 0.000000 11 H 0.000005 0.000046 0.000000 0.000000 -0.000000 0.000000 12 H 0.000337 -0.000071 -0.000001 0.000000 -0.000000 -0.000000 13 H -0.004560 0.007381 0.001234 0.000008 0.000002 0.000002 14 O 0.007029 -0.004253 -0.000027 -0.000006 0.000000 -0.000017 15 C 0.473711 -1.216233 -0.132534 0.026015 -0.007580 0.024795 16 C -0.512806 -1.617580 0.013849 -0.012161 0.033140 -0.075604 17 C 0.814579 -1.407988 -0.009237 0.027495 -0.088022 0.455950 18 C 0.109713 0.368806 0.029911 -0.082996 0.460702 -0.082007 19 C 7.027837 -1.562579 -0.055052 0.462395 -0.079938 0.026227 20 C -1.562579 10.506310 0.489542 -0.080496 0.024800 -0.009521 21 H -0.055052 0.489542 0.531784 -0.005105 -0.000357 0.000081 22 H 0.462395 -0.080496 -0.005105 0.562182 -0.005160 -0.000367 23 H -0.079938 0.024800 -0.000357 -0.005160 0.562435 -0.005015 24 H 0.026227 -0.009521 0.000081 -0.000367 -0.005015 0.561304 25 H -0.011965 0.018424 -0.000301 0.000085 -0.000351 -0.005191 26 O 0.098990 -0.368171 0.004455 -0.000020 -0.000009 0.000025 27 H -0.020859 0.025197 -0.001041 -0.000002 -0.000000 -0.000001 28 H 0.017872 0.043241 -0.000061 0.000015 -0.000001 -0.000007 25 26 27 28 1 C -0.002655 0.067378 0.176462 0.457181 2 C 0.035382 -0.276744 -0.044829 -0.153233 3 C -0.012205 0.190762 0.032041 0.026565 4 C 0.006763 -0.136606 -0.032776 0.004869 5 C 0.000058 -0.032688 -0.015565 0.002167 6 C -0.000087 -0.000221 0.001691 -0.000136 7 C 0.000265 -0.000060 -0.002262 0.001648 8 C -0.006128 0.107646 0.029628 -0.002213 9 H -0.000003 -0.000183 0.000016 -0.000018 10 H 0.000000 -0.000013 0.000000 -0.000001 11 H -0.000000 0.000011 -0.000000 0.000000 12 H 0.000000 -0.000146 -0.000002 -0.000001 13 H 0.000009 -0.008694 0.000009 -0.000171 14 O -0.000522 0.006444 -0.000965 0.001355 15 C -0.085658 0.182012 -0.090130 0.002060 16 C 0.441012 0.221549 -0.005665 -0.070178 17 C -0.064070 0.028409 -0.002717 -0.003647 18 C 0.025945 -0.005017 0.000919 -0.001347 19 C -0.011965 0.098990 -0.020859 0.017872 20 C 0.018424 -0.368171 0.025197 0.043241 21 H -0.000301 0.004455 -0.001041 -0.000061 22 H 0.000085 -0.000020 -0.000002 0.000015 23 H -0.000351 -0.000009 -0.000000 -0.000001 24 H -0.005191 0.000025 -0.000001 -0.000007 25 H 0.539864 0.000191 -0.000066 0.001114 26 O 0.000191 8.135168 0.227328 -0.038812 27 H -0.000066 0.227328 0.451233 -0.011259 28 H 0.001114 -0.038812 -0.011259 0.573614 Mulliken charges: 1 1 C -0.183873 2 C 0.382075 3 C 0.809046 4 C -0.519369 5 C -0.454020 6 C -0.046875 7 C -0.242080 8 C -0.015896 9 H 0.125368 10 H 0.111010 11 H 0.113749 12 H 0.110737 13 H 0.140878 14 O -0.471590 15 C 0.836868 16 C -0.727275 17 C -0.264266 18 C -0.117485 19 C -0.243992 20 C 0.065508 21 H 0.123344 22 H 0.105863 23 H 0.105446 24 H 0.106726 25 H 0.120089 26 O -0.402985 27 H 0.283614 28 H 0.149385 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034488 2 C 0.382075 3 C 0.809046 4 C -0.378491 5 C -0.343282 6 C 0.066873 7 C -0.131071 8 C 0.109471 14 O -0.471590 15 C 0.836868 16 C -0.607186 17 C -0.157540 18 C -0.012039 19 C -0.138129 20 C 0.188851 26 O -0.119371 Electronic spatial extent (au): = 3738.6734 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1195 Y= -2.1652 Z= 1.2284 Tot= 2.7295 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.0877 YY= -92.7737 ZZ= -90.2189 XY= -1.0598 XZ= 2.3332 YZ= 3.8506 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2724 YY= -4.4136 ZZ= -1.8588 XY= -1.0598 XZ= 2.3332 YZ= 3.8506 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 43.4413 YYY= -23.6641 ZZZ= 16.0639 XYY= 0.5693 XXY= -26.1442 XXZ= -29.4146 XZZ= -6.0272 YZZ= 17.5729 YYZ= 23.3328 XYZ= 5.0491 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3354.3171 YYYY= -989.0821 ZZZZ= -599.9604 XXXY= 37.0770 XXXZ= -33.0341 YYYX= -31.9933 YYYZ= 20.4708 ZZZX= 43.6914 ZZZY= 27.4516 XXYY= -673.6335 XXZZ= -675.6115 YYZZ= -246.0759 XXYZ= 1.0984 YYXZ= -1.6462 ZZXY= 16.9977 N-N= 1.010784997545D+03 E-N=-3.632359969747D+03 KE= 6.885119577850D+02 B after Tr= -0.029595 -0.183387 0.010892 Rot= 0.999795 -0.008412 -0.003234 -0.018104 Ang= -2.32 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,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,8,A8,3,D7,0 H,6,B10,7,A9,8,D8,0 H,5,B11,4,A10,3,D9,0 H,4,B12,5,A11,6,D10,0 O,2,B13,1,A12,3,D11,0 C,1,B14,2,A13,3,D12,0 C,15,B15,1,A14,2,D13,0 C,16,B16,15,A15,1,D14,0 C,17,B17,16,A16,15,D15,0 C,18,B18,17,A17,16,D16,0 C,15,B19,16,A18,17,D17,0 H,20,B20,15,A19,16,D18,0 H,19,B21,20,A20,15,D19,0 H,18,B22,19,A21,20,D20,0 H,17,B23,18,A22,19,D21,0 H,16,B24,15,A23,20,D22,0 O,1,B25,2,A24,3,D23,0 H,26,B26,1,A25,2,D24,0 H,1,B27,2,A26,3,D25,0 Variables: B1=1.54771417 B2=1.49045439 B3=1.40033451 B4=1.38996302 B5=1.39186495 B6=1.39419738 B7=1.40178571 B8=1.08215959 B9=1.08318942 B10=1.0834907 B11=1.08311663 B12=1.07937499 B13=1.22062825 B14=1.52279576 B15=1.39776861 B16=1.39000158 B17=1.39293334 B18=1.39056306 B19=1.39426145 B20=1.08128273 B21=1.08368809 B22=1.08338722 B23=1.08351182 B24=1.08368424 B25=1.42122352 B26=0.96455831 B27=1.09457671 A1=121.58385736 A2=123.03923377 A3=120.2280304 A4=120.21167129 A5=119.97836173 A6=119.06529999 A7=118.83837881 A8=119.96868296 A9=120.01401015 A10=119.71598493 A11=119.46193558 A12=117.39173251 A13=111.29762563 A14=119.61996241 A15=120.53413104 A16=120.20934113 A17=119.48198652 A18=119.04602039 A19=119.67240956 A20=119.52179379 A21=120.28990333 A22=120.14287157 A23=119.88954297 A24=113.16938788 A25=108.5798523 A26=104.21180631 D1=14.35201711 D2=177.94210377 D3=0.81805347 D4=-0.41225728 D5=-0.51076185 D6=179.97988959 D7=-179.51647005 D8=179.7620927 D9=-179.39889083 D10=-179.41240469 D11=179.9518345 D12=-81.91177403 D13=-52.92740604 D14=-178.79554145 D15=0.09319691 D16=0.15415017 D17=-0.30256668 D18=-179.35110752 D19=-179.91156786 D20=179.97694639 D21=-179.72077533 D22=179.50017938 D23=42.34962247 D24=68.5330182 D25=161.70544526 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-311+G(2d,p)\C14H12O2\BESSELMAN\23-J ul-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=ethanol) Geom=Connectivity\\C14H12O2 benzoin G (PCM=ethanol)\\0,1\C,0.313558160 7,0.0209028316,0.0195114551\C,0.2626120299,0.3786012425,1.5244617837\C ,1.411694087,0.1008805926,2.4321709657\C,2.6932801711,-0.2172887099,1. 9660785431\C,3.7334131352,-0.4238248025,2.8646682443\C,3.5040985164,-0 .3324677805,4.2344699632\C,2.2296280083,-0.0244619393,4.7084358409\C,1 .1937377077,0.1964795418,3.8136046584\H,0.2020120165,0.4428849984,4.16 97421104\H,2.0480393868,0.0443688766,5.7740751853\H,4.3155876114,-0.50 16212635,4.9321981733\H,4.7236306481,-0.6599142989,2.494705202\H,2.882 5456832,-0.30049055,0.9066889117\O,-0.7582955123,0.9002654182,1.943445 8071\C,1.0473173776,1.0902398441,-0.7786255553\C,0.6553492727,2.427175 8521,-0.6658416901\C,1.2954653314,3.4154851405,-1.4044894993\C,2.33583 34666,3.0816602544,-2.2684677252\C,2.7261837776,1.7523887692,-2.388173 9292\C,2.0862188411,0.7604408024,-1.6480399127\H,2.3906319101,-0.27197 90427,-1.7510655813\H,3.5311436388,1.4810411162,-3.0610706221\H,2.8348 266955,3.851694316,-2.8444722164\H,0.9795862743,4.4472700102,-1.306314 8046\H,-0.1559486154,2.6977755839,-0.000302013\O,0.8927870421,-1.25205 00108,-0.2333942003\H,0.2964381216,-1.9328170205,0.1002178235\H,-0.735 6135763,0.0213607768,-0.2924767188\\Version=ES64L-G16RevC.01\State=1-A \HF=-691.3688158\RMSD=4.714e-09\RMSF=5.175e-06\Dipole=0.87735,-0.60553 32,0.1296363\Quadrupole=-2.9014232,0.8349972,2.0664259,1.9268737,2.432 9615,-3.5655227\PG=C01 [X(C14H12O2)]\\@ The archive entry for this job was punched. I WANT IT ALL - RICH, THIN, AND CHOCOLATE. Job cpu time: 1 days 0 hours 38 minutes 32.5 seconds. Elapsed time: 0 days 2 hours 3 minutes 45.1 seconds. File lengths (MBytes): RWF= 250 Int= 0 D2E= 0 Chk= 22 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 23 06:36:54 2021. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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-13362/632218/Gau-10699.chk" -------------------------------- C14H12O2 benzoin G (PCM=ethanol) -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.3135581607,0.0209028316,0.0195114551 C,0,0.2626120299,0.3786012425,1.5244617837 C,0,1.411694087,0.1008805926,2.4321709657 C,0,2.6932801711,-0.2172887099,1.9660785431 C,0,3.7334131352,-0.4238248025,2.8646682443 C,0,3.5040985164,-0.3324677805,4.2344699632 C,0,2.2296280083,-0.0244619393,4.7084358409 C,0,1.1937377077,0.1964795418,3.8136046584 H,0,0.2020120165,0.4428849984,4.1697421104 H,0,2.0480393868,0.0443688766,5.7740751853 H,0,4.3155876114,-0.5016212635,4.9321981733 H,0,4.7236306481,-0.6599142989,2.494705202 H,0,2.8825456832,-0.30049055,0.9066889117 O,0,-0.7582955123,0.9002654182,1.9434458071 C,0,1.0473173776,1.0902398441,-0.7786255553 C,0,0.6553492727,2.4271758521,-0.6658416901 C,0,1.2954653314,3.4154851405,-1.4044894993 C,0,2.3358334666,3.0816602544,-2.2684677252 C,0,2.7261837776,1.7523887692,-2.3881739292 C,0,2.0862188411,0.7604408024,-1.6480399127 H,0,2.3906319101,-0.2719790427,-1.7510655813 H,0,3.5311436388,1.4810411162,-3.0610706221 H,0,2.8348266955,3.851694316,-2.8444722164 H,0,0.9795862743,4.4472700102,-1.3063148046 H,0,-0.1559486154,2.6977755839,-0.000302013 O,0,0.8927870421,-1.2520500108,-0.2333942003 H,0,0.2964381216,-1.9328170205,0.1002178235 H,0,-0.7356135763,0.0213607768,-0.2924767188 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5477 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.5228 calculate D2E/DX2 analytically ! ! R3 R(1,26) 1.4212 calculate D2E/DX2 analytically ! ! R4 R(1,28) 1.0946 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4905 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.2206 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4003 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4018 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.39 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0794 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3919 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0831 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3942 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0835 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3866 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0832 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0822 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.3978 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.3943 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.39 calculate D2E/DX2 analytically ! ! R21 R(16,25) 1.0837 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.3929 calculate D2E/DX2 analytically ! ! R23 R(17,24) 1.0835 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.3906 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.0834 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.3933 calculate D2E/DX2 analytically ! ! R27 R(19,22) 1.0837 calculate D2E/DX2 analytically ! ! R28 R(20,21) 1.0813 calculate D2E/DX2 analytically ! ! R29 R(26,27) 0.9646 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 111.2976 calculate D2E/DX2 analytically ! ! A2 A(2,1,26) 113.1694 calculate D2E/DX2 analytically ! ! A3 A(2,1,28) 104.2118 calculate D2E/DX2 analytically ! ! A4 A(15,1,26) 109.8349 calculate D2E/DX2 analytically ! ! A5 A(15,1,28) 108.1904 calculate D2E/DX2 analytically ! ! A6 A(26,1,28) 109.8954 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.5839 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 117.3917 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 121.0244 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 123.0392 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 117.8782 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.0653 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.228 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 120.3096 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 119.4619 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.2117 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 119.716 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.072 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.9784 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 120.0076 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 120.014 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.9165 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 120.1147 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 119.9687 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 120.5942 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 118.8384 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 120.5672 calculate D2E/DX2 analytically ! ! A28 A(1,15,16) 119.62 calculate D2E/DX2 analytically ! ! A29 A(1,15,20) 121.3164 calculate D2E/DX2 analytically ! ! A30 A(16,15,20) 119.046 calculate D2E/DX2 analytically ! ! A31 A(15,16,17) 120.5341 calculate D2E/DX2 analytically ! ! A32 A(15,16,25) 119.8895 calculate D2E/DX2 analytically ! ! A33 A(17,16,25) 119.576 calculate D2E/DX2 analytically ! ! A34 A(16,17,18) 120.2093 calculate D2E/DX2 analytically ! ! A35 A(16,17,24) 119.6477 calculate D2E/DX2 analytically ! ! A36 A(18,17,24) 120.1429 calculate D2E/DX2 analytically ! ! A37 A(17,18,19) 119.482 calculate D2E/DX2 analytically ! ! A38 A(17,18,23) 120.2279 calculate D2E/DX2 analytically ! ! A39 A(19,18,23) 120.2899 calculate D2E/DX2 analytically ! ! A40 A(18,19,20) 120.3906 calculate D2E/DX2 analytically ! ! A41 A(18,19,22) 120.0875 calculate D2E/DX2 analytically ! ! A42 A(20,19,22) 119.5218 calculate D2E/DX2 analytically ! ! A43 A(15,20,19) 120.3371 calculate D2E/DX2 analytically ! ! A44 A(15,20,21) 119.6724 calculate D2E/DX2 analytically ! ! A45 A(19,20,21) 119.9894 calculate D2E/DX2 analytically ! ! A46 A(1,26,27) 108.5799 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) -81.9118 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) 98.0401 calculate D2E/DX2 analytically ! ! D3 D(26,1,2,3) 42.3496 calculate D2E/DX2 analytically ! ! D4 D(26,1,2,14) -137.6985 calculate D2E/DX2 analytically ! ! D5 D(28,1,2,3) 161.7054 calculate D2E/DX2 analytically ! ! D6 D(28,1,2,14) -18.3427 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,16) -52.9274 calculate D2E/DX2 analytically ! ! D8 D(2,1,15,20) 128.6148 calculate D2E/DX2 analytically ! ! D9 D(26,1,15,16) -179.0519 calculate D2E/DX2 analytically ! ! D10 D(26,1,15,20) 2.4903 calculate D2E/DX2 analytically ! ! D11 D(28,1,15,16) 60.9928 calculate D2E/DX2 analytically ! ! D12 D(28,1,15,20) -117.4651 calculate D2E/DX2 analytically ! ! D13 D(2,1,26,27) 68.533 calculate D2E/DX2 analytically ! ! D14 D(15,1,26,27) -166.4117 calculate D2E/DX2 analytically ! ! D15 D(28,1,26,27) -47.4994 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 14.352 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) -167.1778 calculate D2E/DX2 analytically ! ! D18 D(14,2,3,4) -165.5981 calculate D2E/DX2 analytically ! ! D19 D(14,2,3,8) 12.8721 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 177.9421 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,13) -1.8255 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,5) -0.5108 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,13) 179.7217 calculate D2E/DX2 analytically ! ! D24 D(2,3,8,7) -178.7327 calculate D2E/DX2 analytically ! ! D25 D(2,3,8,9) 1.4471 calculate D2E/DX2 analytically ! ! D26 D(4,3,8,7) -0.2 calculate D2E/DX2 analytically ! ! D27 D(4,3,8,9) 179.9799 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 0.8181 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) -179.3989 calculate D2E/DX2 analytically ! ! D30 D(13,4,5,6) -179.4124 calculate D2E/DX2 analytically ! ! D31 D(13,4,5,12) 0.3707 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) -0.4123 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,11) 179.5282 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,7) 179.8055 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,11) -0.2541 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,8) -0.2975 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,10) 179.8226 calculate D2E/DX2 analytically ! ! D38 D(11,6,7,8) 179.7621 calculate D2E/DX2 analytically ! ! D39 D(11,6,7,10) -0.1178 calculate D2E/DX2 analytically ! ! D40 D(6,7,8,3) 0.6034 calculate D2E/DX2 analytically ! ! D41 D(6,7,8,9) -179.5795 calculate D2E/DX2 analytically ! ! D42 D(10,7,8,3) -179.5165 calculate D2E/DX2 analytically ! ! D43 D(10,7,8,9) 0.3005 calculate D2E/DX2 analytically ! ! D44 D(1,15,16,17) -178.7955 calculate D2E/DX2 analytically ! ! D45 D(1,15,16,25) 1.0072 calculate D2E/DX2 analytically ! ! D46 D(20,15,16,17) -0.3026 calculate D2E/DX2 analytically ! ! D47 D(20,15,16,25) 179.5002 calculate D2E/DX2 analytically ! ! D48 D(1,15,20,19) 178.7334 calculate D2E/DX2 analytically ! ! D49 D(1,15,20,21) -0.8846 calculate D2E/DX2 analytically ! ! D50 D(16,15,20,19) 0.2669 calculate D2E/DX2 analytically ! ! D51 D(16,15,20,21) -179.3511 calculate D2E/DX2 analytically ! ! D52 D(15,16,17,18) 0.0932 calculate D2E/DX2 analytically ! ! D53 D(15,16,17,24) 179.9687 calculate D2E/DX2 analytically ! ! D54 D(25,16,17,18) -179.7102 calculate D2E/DX2 analytically ! ! D55 D(25,16,17,24) 0.1654 calculate D2E/DX2 analytically ! ! D56 D(16,17,18,19) 0.1542 calculate D2E/DX2 analytically ! ! D57 D(16,17,18,23) 179.9878 calculate D2E/DX2 analytically ! ! D58 D(24,17,18,19) -179.7208 calculate D2E/DX2 analytically ! ! D59 D(24,17,18,23) 0.1128 calculate D2E/DX2 analytically ! ! D60 D(17,18,19,20) -0.1896 calculate D2E/DX2 analytically ! ! D61 D(17,18,19,22) 179.699 calculate D2E/DX2 analytically ! ! D62 D(23,18,19,20) 179.9769 calculate D2E/DX2 analytically ! ! D63 D(23,18,19,22) -0.1345 calculate D2E/DX2 analytically ! ! D64 D(18,19,20,15) -0.0224 calculate D2E/DX2 analytically ! ! D65 D(18,19,20,21) 179.5943 calculate D2E/DX2 analytically ! ! D66 D(22,19,20,15) -179.9116 calculate D2E/DX2 analytically ! ! D67 D(22,19,20,21) -0.2948 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 0.313558 0.020903 0.019511 2 6 0 0.262612 0.378601 1.524462 3 6 0 1.411694 0.100881 2.432171 4 6 0 2.693280 -0.217289 1.966079 5 6 0 3.733413 -0.423825 2.864668 6 6 0 3.504099 -0.332468 4.234470 7 6 0 2.229628 -0.024462 4.708436 8 6 0 1.193738 0.196480 3.813605 9 1 0 0.202012 0.442885 4.169742 10 1 0 2.048039 0.044369 5.774075 11 1 0 4.315588 -0.501621 4.932198 12 1 0 4.723631 -0.659914 2.494705 13 1 0 2.882546 -0.300491 0.906689 14 8 0 -0.758296 0.900265 1.943446 15 6 0 1.047317 1.090240 -0.778626 16 6 0 0.655349 2.427176 -0.665842 17 6 0 1.295465 3.415485 -1.404489 18 6 0 2.335833 3.081660 -2.268468 19 6 0 2.726184 1.752389 -2.388174 20 6 0 2.086219 0.760441 -1.648040 21 1 0 2.390632 -0.271979 -1.751066 22 1 0 3.531144 1.481041 -3.061071 23 1 0 2.834827 3.851694 -2.844472 24 1 0 0.979586 4.447270 -1.306315 25 1 0 -0.155949 2.697776 -0.000302 26 8 0 0.892787 -1.252050 -0.233394 27 1 0 0.296438 -1.932817 0.100218 28 1 0 -0.735614 0.021361 -0.292477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547714 0.000000 3 C 2.652023 1.490454 0.000000 4 C 3.083656 2.541310 1.400335 0.000000 5 C 4.470806 3.806114 2.419246 1.389963 0.000000 6 C 5.298141 4.284507 2.795394 2.411699 1.391865 7 C 5.065510 3.764213 2.422005 2.787952 2.412538 8 C 3.898806 2.477971 1.401786 2.415199 2.781224 9 H 4.173119 2.646755 2.144633 3.390926 3.863314 10 H 6.010323 4.621545 3.402419 3.871129 3.394752 11 H 6.357968 5.367874 3.878884 3.392726 2.149339 12 H 5.102826 4.681941 3.398771 2.144222 1.083117 13 H 2.736800 2.776123 2.156757 1.079375 2.138427 14 O 2.371428 1.220628 2.363625 3.628059 4.772558 15 C 1.522796 2.535035 3.379470 3.457199 4.772954 16 C 2.525209 3.024621 3.947327 4.251277 5.483355 17 C 3.809870 4.343755 5.071496 5.148948 6.237756 18 C 4.323503 5.098146 5.642259 5.379797 6.371086 19 C 3.823056 4.823401 5.262232 4.779145 5.774320 20 C 2.543614 3.679145 4.187854 3.792932 4.947754 21 H 2.744988 3.959899 4.312402 3.729845 4.809482 22 H 4.687734 5.738099 6.047529 5.372017 6.227665 23 H 5.406862 6.145425 6.628490 6.302226 7.189006 24 H 4.668419 5.008135 5.749269 5.950077 6.979128 25 H 2.717807 2.806896 3.888225 4.525744 5.751485 26 O 1.421224 2.479153 3.033962 3.024928 4.284052 27 H 1.955461 2.715192 3.289031 3.488456 4.661764 28 H 1.094577 2.103649 3.470008 4.112826 5.489805 6 7 8 9 10 6 C 0.000000 7 C 1.394197 0.000000 8 C 2.407214 1.386581 0.000000 9 H 3.392512 2.149379 1.082160 0.000000 10 H 2.152324 1.083189 2.143925 2.478007 0.000000 11 H 1.083491 2.151506 3.388885 4.288932 2.479645 12 H 2.149712 3.394768 3.864331 4.946408 4.290579 13 H 3.385480 3.867269 3.398413 4.287818 4.950432 14 O 4.993639 4.174683 2.793428 2.467343 4.825121 15 C 5.761163 5.722610 4.680686 5.061616 6.710676 16 C 6.304289 6.113243 5.033022 5.246503 7.006417 17 C 7.122013 7.076281 6.131953 6.411244 7.966341 18 C 7.437023 7.637831 6.827903 7.277834 8.601771 19 C 6.986501 7.332505 6.575051 7.147902 8.366572 20 C 6.148882 6.406358 5.562745 6.123534 7.456675 21 H 6.088522 6.466247 5.711179 6.352720 7.539575 22 H 7.517610 8.020331 7.373922 8.027798 9.073226 23 H 8.250246 8.511009 7.770699 8.231093 9.454846 24 H 7.740759 7.598435 6.657977 6.828391 8.405894 25 H 6.364873 5.939172 4.756471 4.754149 6.726185 26 O 5.256081 5.264580 4.308945 4.768394 6.253399 27 H 5.471951 5.349272 4.373590 4.713163 6.258596 28 H 6.212375 5.814111 4.540151 4.579107 6.674751 11 12 13 14 15 11 H 0.000000 12 H 2.476475 0.000000 13 H 4.277708 2.457758 0.000000 14 O 6.053282 5.726217 3.971449 0.000000 15 C 6.769721 5.224272 2.853503 3.272003 0.000000 16 C 7.301592 6.005838 3.856607 3.337398 1.397769 17 C 8.038562 6.600373 4.654981 4.664004 2.420754 18 C 8.283050 6.510666 4.671130 5.663244 2.801010 19 C 7.822699 5.800992 3.885213 5.624112 2.418198 20 C 7.061333 5.112307 2.878602 4.583621 1.394261 21 H 6.958750 4.860036 2.703045 4.993928 2.146107 22 H 8.272765 6.072262 4.397460 6.616780 3.395832 23 H 9.034413 7.240788 5.595903 6.674250 3.884397 24 H 8.633625 7.385726 5.573138 5.114921 3.398926 25 H 7.386497 6.427242 4.364021 2.715146 2.153557 26 O 6.241959 4.740096 2.482820 3.478098 2.409871 27 H 6.445923 5.191713 3.162726 3.540665 3.236519 28 H 7.285971 6.167322 3.825266 2.402569 2.134874 16 17 18 19 20 16 C 0.000000 17 C 1.390002 0.000000 18 C 2.412631 1.392933 0.000000 19 C 2.776711 2.404263 1.390563 0.000000 20 C 2.406264 2.780983 2.415636 1.393311 0.000000 21 H 3.387382 3.862240 3.393760 2.148620 1.081283 22 H 3.860374 3.388892 2.149178 1.083688 2.145630 23 H 3.394968 2.152548 1.083387 2.151068 3.398192 24 H 2.143855 1.083512 2.151752 3.388718 3.864469 25 H 1.083684 2.143234 3.391301 3.860360 3.390519 26 O 3.712154 4.829027 5.000495 4.126872 2.734158 27 H 4.441306 5.645045 5.908874 5.067198 3.676052 28 H 2.803948 4.108763 4.764846 4.401414 3.216602 21 22 23 24 25 21 H 0.000000 22 H 2.467784 0.000000 23 H 4.289234 2.480276 0.000000 24 H 4.945722 4.288138 2.482450 0.000000 25 H 4.285987 4.944026 4.285507 2.460862 0.000000 26 O 2.346786 4.735659 6.052888 5.800081 4.093324 27 H 3.251351 5.666700 6.969590 6.568907 4.653724 28 H 3.462216 5.291597 5.825133 4.853705 2.754010 26 27 28 26 O 0.000000 27 H 0.964558 0.000000 28 H 2.068032 2.244582 0.000000 Stoichiometry C14H12O2 Framework group C1[X(C14H12O2)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633153 1.185970 1.002144 2 6 0 0.601286 1.384421 0.089895 3 6 0 1.653676 0.336810 -0.038319 4 6 0 1.476392 -0.981184 0.400314 5 6 0 2.482039 -1.922253 0.213073 6 6 0 3.678739 -1.556625 -0.396445 7 6 0 3.867888 -0.244781 -0.828968 8 6 0 2.860498 0.692263 -0.656573 9 1 0 2.993453 1.711700 -0.994419 10 1 0 4.799421 0.042865 -1.300991 11 1 0 4.463390 -2.291061 -0.533847 12 1 0 2.332260 -2.941722 0.546825 13 1 0 0.556927 -1.275650 0.882938 14 8 0 0.681888 2.435713 -0.525103 15 6 0 -1.708051 0.361489 0.306635 16 6 0 -2.163213 0.745644 -0.957885 17 6 0 -3.161305 0.021382 -1.599258 18 6 0 -3.720672 -1.096736 -0.985106 19 6 0 -3.274992 -1.480081 0.275085 20 6 0 -2.274108 -0.755772 0.919230 21 1 0 -1.937043 -1.055755 1.901864 22 1 0 -3.706754 -2.345477 0.764014 23 1 0 -4.498755 -1.661340 -1.484643 24 1 0 -3.503694 0.332289 -2.579108 25 1 0 -1.738522 1.616610 -1.443094 26 8 0 -0.312831 0.600523 2.256943 27 1 0 0.198933 1.236286 2.771021 28 1 0 -1.022204 2.198071 1.151779 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9428057 0.3411222 0.3162373 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 536 symmetry adapted cartesian basis functions of A symmetry. There are 504 symmetry adapted basis functions of A symmetry. 504 basis functions, 768 primitive gaussians, 536 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1010.7849975450 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 28. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 504 RedAO= T EigKep= 1.12D-06 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Initial guess from the checkpoint file: "/scratch/webmo-13362/632218/Gau-10699.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 13893312. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 2130. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 1088 110. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 2130. Iteration 1 A^-1*A deviation from orthogonality is 1.38D-14 for 2046 2041. Error on total polarization charges = 0.01772 SCF Done: E(RB3LYP) = -691.368815760 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 504 NBasis= 504 NAE= 56 NBE= 56 NFC= 0 NFV= 0 NROrb= 504 NOA= 56 NOB= 56 NVA= 448 NVB= 448 **** Warning!!: The largest alpha MO coefficient is 0.16805232D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.88D-14 1.15D-09 XBig12= 2.27D+02 6.17D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.88D-14 1.15D-09 XBig12= 4.77D+01 8.38D-01. 84 vectors produced by pass 2 Test12= 2.88D-14 1.15D-09 XBig12= 5.95D-01 7.26D-02. 84 vectors produced by pass 3 Test12= 2.88D-14 1.15D-09 XBig12= 2.40D-03 4.20D-03. 84 vectors produced by pass 4 Test12= 2.88D-14 1.15D-09 XBig12= 6.03D-06 1.81D-04. 80 vectors produced by pass 5 Test12= 2.88D-14 1.15D-09 XBig12= 1.01D-08 6.25D-06. 32 vectors produced by pass 6 Test12= 2.88D-14 1.15D-09 XBig12= 1.44D-11 2.76D-07. 3 vectors produced by pass 7 Test12= 2.88D-14 1.15D-09 XBig12= 2.12D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 535 with 87 vectors. Isotropic polarizability for W= 0.000000 229.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14690 -19.13061 -10.27667 -10.24815 -10.19688 Alpha occ. eigenvalues -- -10.19630 -10.19068 -10.19032 -10.18896 -10.18558 Alpha occ. eigenvalues -- -10.18537 -10.18129 -10.18066 -10.18052 -10.17929 Alpha occ. eigenvalues -- -10.17896 -1.06653 -1.04692 -0.87550 -0.87035 Alpha occ. eigenvalues -- -0.79070 -0.77359 -0.76342 -0.75670 -0.71006 Alpha occ. eigenvalues -- -0.64772 -0.62178 -0.62046 -0.60029 -0.57083 Alpha occ. eigenvalues -- -0.55210 -0.52652 -0.51124 -0.49040 -0.47152 Alpha occ. eigenvalues -- -0.46782 -0.45796 -0.45326 -0.44429 -0.44289 Alpha occ. eigenvalues -- -0.43424 -0.43058 -0.41152 -0.38480 -0.37854 Alpha occ. eigenvalues -- -0.37541 -0.36959 -0.35925 -0.35595 -0.35210 Alpha occ. eigenvalues -- -0.32106 -0.28060 -0.27149 -0.26984 -0.26556 Alpha occ. eigenvalues -- -0.25189 Alpha virt. eigenvalues -- -0.07995 -0.02812 -0.02371 -0.02100 -0.00314 Alpha virt. eigenvalues -- 0.00755 0.01234 0.01800 0.02112 0.03294 Alpha virt. eigenvalues -- 0.03522 0.03855 0.04476 0.04568 0.05260 Alpha virt. eigenvalues -- 0.05747 0.06388 0.07215 0.07429 0.07844 Alpha virt. eigenvalues -- 0.08130 0.09088 0.09414 0.10618 0.10851 Alpha virt. eigenvalues -- 0.11083 0.11695 0.12287 0.12494 0.12673 Alpha virt. eigenvalues -- 0.12934 0.13773 0.14040 0.14222 0.14642 Alpha virt. eigenvalues -- 0.14839 0.15552 0.15928 0.16113 0.16648 Alpha virt. eigenvalues -- 0.16740 0.17587 0.17840 0.17975 0.18395 Alpha virt. eigenvalues -- 0.18917 0.19117 0.19407 0.19889 0.20039 Alpha virt. eigenvalues -- 0.20115 0.20567 0.20787 0.21318 0.21770 Alpha virt. eigenvalues -- 0.22138 0.22404 0.22795 0.23096 0.23157 Alpha virt. eigenvalues -- 0.23499 0.23876 0.24166 0.24242 0.24900 Alpha virt. eigenvalues -- 0.25059 0.26056 0.26400 0.26862 0.27092 Alpha virt. eigenvalues -- 0.27205 0.27578 0.28072 0.28554 0.28675 Alpha virt. eigenvalues -- 0.29822 0.30272 0.30952 0.31788 0.32029 Alpha virt. eigenvalues -- 0.32288 0.32563 0.32986 0.33767 0.34062 Alpha virt. eigenvalues -- 0.34445 0.35872 0.36321 0.37461 0.38500 Alpha virt. eigenvalues -- 0.38914 0.41846 0.42524 0.43370 0.45018 Alpha virt. eigenvalues -- 0.45327 0.46569 0.47270 0.48500 0.49320 Alpha virt. eigenvalues -- 0.49672 0.50455 0.50781 0.50839 0.51282 Alpha virt. eigenvalues -- 0.51988 0.52290 0.52538 0.52907 0.53342 Alpha virt. eigenvalues -- 0.53758 0.54800 0.55141 0.55572 0.57161 Alpha virt. eigenvalues -- 0.57488 0.58884 0.59921 0.60356 0.60745 Alpha virt. eigenvalues -- 0.61002 0.62474 0.62683 0.63037 0.63516 Alpha virt. eigenvalues -- 0.63881 0.64385 0.64630 0.65085 0.65489 Alpha virt. eigenvalues -- 0.66067 0.66694 0.66986 0.67864 0.68768 Alpha virt. eigenvalues -- 0.69867 0.70274 0.70557 0.70667 0.71116 Alpha virt. eigenvalues -- 0.72115 0.72910 0.73812 0.74645 0.75632 Alpha virt. eigenvalues -- 0.75828 0.76331 0.76766 0.77047 0.78234 Alpha virt. eigenvalues -- 0.79213 0.79695 0.79921 0.80278 0.80880 Alpha virt. eigenvalues -- 0.80988 0.81489 0.81549 0.82197 0.83058 Alpha virt. eigenvalues -- 0.83235 0.83895 0.84354 0.84747 0.85551 Alpha virt. eigenvalues -- 0.86143 0.87890 0.89313 0.90061 0.92103 Alpha virt. eigenvalues -- 0.93168 0.95388 0.96510 0.99070 0.99500 Alpha virt. eigenvalues -- 1.01495 1.02874 1.03205 1.04355 1.06103 Alpha virt. eigenvalues -- 1.06858 1.07992 1.08545 1.11034 1.11981 Alpha virt. eigenvalues -- 1.13372 1.14844 1.15390 1.15866 1.16947 Alpha virt. eigenvalues -- 1.17484 1.18774 1.19287 1.20283 1.21858 Alpha virt. eigenvalues -- 1.22067 1.22728 1.23531 1.25247 1.25713 Alpha virt. eigenvalues -- 1.27555 1.28332 1.28705 1.29799 1.30380 Alpha virt. eigenvalues -- 1.31771 1.32685 1.33029 1.33336 1.33823 Alpha virt. eigenvalues -- 1.34269 1.34934 1.35697 1.36364 1.37443 Alpha virt. eigenvalues -- 1.38144 1.39164 1.40374 1.42772 1.43324 Alpha virt. eigenvalues -- 1.46053 1.47110 1.48143 1.48400 1.51034 Alpha virt. eigenvalues -- 1.51642 1.52979 1.54474 1.55078 1.56431 Alpha virt. eigenvalues -- 1.57552 1.58116 1.59187 1.60371 1.61740 Alpha virt. eigenvalues -- 1.62627 1.63904 1.65042 1.66113 1.67052 Alpha virt. eigenvalues -- 1.68672 1.72179 1.75229 1.75976 1.76483 Alpha virt. eigenvalues -- 1.78394 1.78899 1.79987 1.81228 1.83004 Alpha virt. eigenvalues -- 1.85160 1.86324 1.91574 1.93123 1.95769 Alpha virt. eigenvalues -- 1.96380 1.98508 1.99954 2.00636 2.02852 Alpha virt. eigenvalues -- 2.07125 2.10398 2.12499 2.15835 2.17984 Alpha virt. eigenvalues -- 2.20520 2.21675 2.23184 2.24760 2.30407 Alpha virt. eigenvalues -- 2.33699 2.34529 2.34784 2.35686 2.38778 Alpha virt. eigenvalues -- 2.42751 2.44693 2.47920 2.54674 2.58796 Alpha virt. eigenvalues -- 2.60942 2.62339 2.63681 2.64533 2.65899 Alpha virt. eigenvalues -- 2.66474 2.66746 2.66896 2.68292 2.70229 Alpha virt. eigenvalues -- 2.73347 2.74457 2.75408 2.75691 2.76807 Alpha virt. eigenvalues -- 2.77721 2.78895 2.81954 2.82934 2.83572 Alpha virt. eigenvalues -- 2.83769 2.84585 2.85328 2.87307 2.89313 Alpha virt. eigenvalues -- 2.90164 2.92669 2.94280 2.94629 2.97863 Alpha virt. eigenvalues -- 2.98405 2.99594 3.02895 3.05997 3.07649 Alpha virt. eigenvalues -- 3.09190 3.10449 3.11574 3.11915 3.12243 Alpha virt. eigenvalues -- 3.14040 3.16018 3.16777 3.17742 3.17976 Alpha virt. eigenvalues -- 3.19547 3.21980 3.23138 3.26456 3.28306 Alpha virt. eigenvalues -- 3.28546 3.29588 3.29958 3.30083 3.30770 Alpha virt. eigenvalues -- 3.31926 3.32629 3.33095 3.33661 3.36490 Alpha virt. eigenvalues -- 3.39126 3.39466 3.41013 3.42487 3.43292 Alpha virt. eigenvalues -- 3.44789 3.46030 3.47341 3.48157 3.48761 Alpha virt. eigenvalues -- 3.49935 3.51130 3.51927 3.54842 3.55162 Alpha virt. eigenvalues -- 3.56975 3.57362 3.57998 3.58390 3.59137 Alpha virt. eigenvalues -- 3.60813 3.61850 3.62127 3.62838 3.63783 Alpha virt. eigenvalues -- 3.65148 3.65503 3.66438 3.68171 3.68828 Alpha virt. eigenvalues -- 3.70123 3.71018 3.74225 3.75056 3.75498 Alpha virt. eigenvalues -- 3.76001 3.76464 3.77539 3.79011 3.80164 Alpha virt. eigenvalues -- 3.83101 3.86058 3.86981 3.87217 3.88973 Alpha virt. eigenvalues -- 3.89954 3.91137 3.92090 3.92738 3.93881 Alpha virt. eigenvalues -- 3.94462 3.95636 3.96974 3.97302 4.02131 Alpha virt. eigenvalues -- 4.03595 4.07324 4.09177 4.10555 4.11741 Alpha virt. eigenvalues -- 4.16917 4.18350 4.26305 4.33173 4.53158 Alpha virt. eigenvalues -- 4.53766 4.56109 4.58288 4.64979 4.66254 Alpha virt. eigenvalues -- 4.82180 4.83081 4.86501 4.91578 5.12318 Alpha virt. eigenvalues -- 5.15561 5.29122 5.29533 5.42245 5.51509 Alpha virt. eigenvalues -- 5.85969 6.05277 6.82237 6.87786 6.91158 Alpha virt. eigenvalues -- 7.01542 7.05299 7.06508 7.20256 7.25721 Alpha virt. eigenvalues -- 7.29211 7.36733 23.66670 23.68672 23.90420 Alpha virt. eigenvalues -- 23.97428 24.00282 24.00324 24.05300 24.07913 Alpha virt. eigenvalues -- 24.09867 24.10805 24.13319 24.14023 24.19475 Alpha virt. eigenvalues -- 24.20928 50.02285 50.05058 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.600854 -1.305844 0.307899 -0.137193 -0.187781 0.019887 2 C -1.305844 8.432102 -1.973093 0.372977 0.229881 -0.068667 3 C 0.307899 -1.973093 10.021822 -0.133947 0.038386 -1.006187 4 C -0.137193 0.372977 -0.133947 8.783980 -1.109409 0.282652 5 C -0.187781 0.229881 0.038386 -1.109409 8.961417 -0.210650 6 C 0.019887 -0.068667 -1.006187 0.282652 -0.210650 5.636048 7 C -0.112284 -0.076063 0.543171 -0.375088 0.774520 -0.042601 8 C 0.058336 -0.290324 -2.708260 -1.626382 -2.486542 1.135876 9 H 0.006279 -0.006803 -0.126827 0.004026 -0.011765 0.033631 10 H 0.000292 0.003252 0.022374 -0.007369 0.022574 -0.080367 11 H -0.000054 0.001093 -0.001221 0.021218 -0.068801 0.447502 12 H 0.001567 -0.000770 0.043448 -0.066758 0.438817 -0.090054 13 H 0.017444 0.026206 -0.130032 0.460563 -0.039045 0.020987 14 O -0.039046 0.402471 0.084887 -0.041419 -0.002849 -0.010416 15 C -2.062810 0.612950 -0.277563 0.345740 0.180454 -0.028195 16 C 0.496232 -0.173648 -0.133302 0.443460 0.152966 -0.005560 17 C -0.531794 0.154744 -0.066506 0.089163 0.016366 -0.002665 18 C 0.113782 -0.016050 0.024509 -0.013231 -0.010351 -0.000042 19 C -0.470269 -0.128928 0.046992 -0.055895 0.049477 -0.000815 20 C 0.676492 -0.122192 0.384492 -0.562615 -0.241525 0.014874 21 H 0.028492 -0.016587 -0.007222 0.002825 0.004441 0.000386 22 H 0.001221 0.001880 -0.000787 0.000264 -0.000316 0.000002 23 H 0.000301 -0.000296 0.000258 -0.000253 -0.000094 -0.000004 24 H 0.003505 -0.000941 0.000501 -0.000191 -0.000121 0.000004 25 H -0.002655 0.035382 -0.012205 0.006763 0.000058 -0.000087 26 O 0.067378 -0.276744 0.190762 -0.136606 -0.032688 -0.000221 27 H 0.176462 -0.044829 0.032041 -0.032776 -0.015565 0.001691 28 H 0.457181 -0.153233 0.026565 0.004869 0.002167 -0.000136 7 8 9 10 11 12 1 C -0.112284 0.058336 0.006279 0.000292 -0.000054 0.001567 2 C -0.076063 -0.290324 -0.006803 0.003252 0.001093 -0.000770 3 C 0.543171 -2.708260 -0.126827 0.022374 -0.001221 0.043448 4 C -0.375088 -1.626382 0.004026 -0.007369 0.021218 -0.066758 5 C 0.774520 -2.486542 -0.011765 0.022574 -0.068801 0.438817 6 C -0.042601 1.135876 0.033631 -0.080367 0.447502 -0.090054 7 C 5.998219 -0.867442 -0.054786 0.447815 -0.079968 0.020046 8 C -0.867442 12.588122 0.494224 -0.064507 0.023071 -0.001917 9 H -0.054786 0.494224 0.534235 -0.005314 -0.000325 0.000088 10 H 0.447815 -0.064507 -0.005314 0.555527 -0.005040 -0.000340 11 H -0.079968 0.023071 -0.000325 -0.005040 0.554125 -0.005045 12 H 0.020046 -0.001917 0.000088 -0.000340 -0.005045 0.554782 13 H -0.003438 -0.005384 -0.000289 0.000098 -0.000370 -0.004264 14 O 0.025301 -0.138951 0.010371 0.000127 0.000001 0.000034 15 C 0.104283 -0.316125 -0.000580 -0.000099 0.000067 -0.000197 16 C -0.050133 -0.381793 -0.001550 0.000020 -0.000050 -0.000255 17 C -0.012204 -0.106512 -0.000313 0.000019 -0.000016 -0.000036 18 C -0.001989 0.009440 -0.000017 -0.000001 0.000002 0.000001 19 C 0.000584 0.011908 0.000005 -0.000003 0.000005 0.000337 20 C 0.004593 0.563043 0.000531 -0.000054 0.000046 -0.000071 21 H -0.000041 -0.002778 0.000000 -0.000000 0.000000 -0.000001 22 H 0.000006 -0.000012 -0.000000 0.000000 0.000000 0.000000 23 H -0.000001 0.000000 0.000000 -0.000000 -0.000000 -0.000000 24 H -0.000010 -0.000124 -0.000000 0.000000 0.000000 -0.000000 25 H 0.000265 -0.006128 -0.000003 0.000000 -0.000000 0.000000 26 O -0.000060 0.107646 -0.000183 -0.000013 0.000011 -0.000146 27 H -0.002262 0.029628 0.000016 0.000000 -0.000000 -0.000002 28 H 0.001648 -0.002213 -0.000018 -0.000001 0.000000 -0.000001 13 14 15 16 17 18 1 C 0.017444 -0.039046 -2.062810 0.496232 -0.531794 0.113782 2 C 0.026206 0.402471 0.612950 -0.173648 0.154744 -0.016050 3 C -0.130032 0.084887 -0.277563 -0.133302 -0.066506 0.024509 4 C 0.460563 -0.041419 0.345740 0.443460 0.089163 -0.013231 5 C -0.039045 -0.002849 0.180454 0.152966 0.016366 -0.010351 6 C 0.020987 -0.010416 -0.028195 -0.005560 -0.002665 -0.000042 7 C -0.003438 0.025301 0.104283 -0.050133 -0.012204 -0.001989 8 C -0.005384 -0.138951 -0.316125 -0.381793 -0.106512 0.009440 9 H -0.000289 0.010371 -0.000580 -0.001550 -0.000313 -0.000017 10 H 0.000098 0.000127 -0.000099 0.000020 0.000019 -0.000001 11 H -0.000370 0.000001 0.000067 -0.000050 -0.000016 0.000002 12 H -0.004264 0.000034 -0.000197 -0.000255 -0.000036 0.000001 13 H 0.542308 -0.000085 -0.011291 -0.007961 -0.000508 -0.001040 14 O -0.000085 8.221635 -0.085074 0.001646 0.034394 -0.000476 15 C -0.011291 -0.085074 9.135255 -1.165435 0.388383 -0.833088 16 C -0.007961 0.001646 -1.165435 9.184186 -0.506309 0.459203 17 C -0.000508 0.034394 0.388383 -0.506309 6.987919 0.069389 18 C -0.001040 -0.000476 -0.833088 0.459203 0.069389 5.492815 19 C -0.004560 0.007029 0.473711 -0.512806 0.814579 0.109713 20 C 0.007381 -0.004253 -1.216233 -1.617580 -1.407988 0.368806 21 H 0.001234 -0.000027 -0.132534 0.013849 -0.009237 0.029911 22 H 0.000008 -0.000006 0.026015 -0.012161 0.027495 -0.082996 23 H 0.000002 0.000000 -0.007580 0.033140 -0.088022 0.460702 24 H 0.000002 -0.000017 0.024795 -0.075604 0.455950 -0.082007 25 H 0.000009 -0.000522 -0.085658 0.441012 -0.064070 0.025945 26 O -0.008694 0.006444 0.182012 0.221549 0.028409 -0.005017 27 H 0.000009 -0.000965 -0.090130 -0.005665 -0.002717 0.000919 28 H -0.000171 0.001355 0.002060 -0.070178 -0.003647 -0.001347 19 20 21 22 23 24 1 C -0.470269 0.676492 0.028492 0.001221 0.000301 0.003505 2 C -0.128928 -0.122192 -0.016587 0.001880 -0.000296 -0.000941 3 C 0.046992 0.384492 -0.007222 -0.000787 0.000258 0.000501 4 C -0.055895 -0.562615 0.002825 0.000264 -0.000253 -0.000191 5 C 0.049477 -0.241525 0.004441 -0.000316 -0.000094 -0.000121 6 C -0.000815 0.014874 0.000386 0.000002 -0.000004 0.000004 7 C 0.000584 0.004593 -0.000041 0.000006 -0.000001 -0.000010 8 C 0.011908 0.563043 -0.002778 -0.000012 0.000000 -0.000124 9 H 0.000005 0.000531 0.000000 -0.000000 0.000000 -0.000000 10 H -0.000003 -0.000054 -0.000000 0.000000 -0.000000 0.000000 11 H 0.000005 0.000046 0.000000 0.000000 -0.000000 0.000000 12 H 0.000337 -0.000071 -0.000001 0.000000 -0.000000 -0.000000 13 H -0.004560 0.007381 0.001234 0.000008 0.000002 0.000002 14 O 0.007029 -0.004253 -0.000027 -0.000006 0.000000 -0.000017 15 C 0.473711 -1.216233 -0.132534 0.026015 -0.007580 0.024795 16 C -0.512806 -1.617580 0.013849 -0.012161 0.033140 -0.075604 17 C 0.814579 -1.407988 -0.009237 0.027495 -0.088022 0.455950 18 C 0.109713 0.368806 0.029911 -0.082996 0.460702 -0.082007 19 C 7.027837 -1.562579 -0.055052 0.462395 -0.079938 0.026227 20 C -1.562579 10.506310 0.489542 -0.080496 0.024800 -0.009521 21 H -0.055052 0.489542 0.531784 -0.005105 -0.000357 0.000081 22 H 0.462395 -0.080496 -0.005105 0.562182 -0.005160 -0.000367 23 H -0.079938 0.024800 -0.000357 -0.005160 0.562435 -0.005015 24 H 0.026227 -0.009521 0.000081 -0.000367 -0.005015 0.561304 25 H -0.011965 0.018424 -0.000301 0.000085 -0.000351 -0.005191 26 O 0.098990 -0.368171 0.004455 -0.000020 -0.000009 0.000025 27 H -0.020859 0.025197 -0.001041 -0.000002 -0.000000 -0.000001 28 H 0.017872 0.043241 -0.000061 0.000015 -0.000001 -0.000007 25 26 27 28 1 C -0.002655 0.067378 0.176462 0.457181 2 C 0.035382 -0.276744 -0.044829 -0.153233 3 C -0.012205 0.190762 0.032041 0.026565 4 C 0.006763 -0.136606 -0.032776 0.004869 5 C 0.000058 -0.032688 -0.015565 0.002167 6 C -0.000087 -0.000221 0.001691 -0.000136 7 C 0.000265 -0.000060 -0.002262 0.001648 8 C -0.006128 0.107646 0.029628 -0.002213 9 H -0.000003 -0.000183 0.000016 -0.000018 10 H 0.000000 -0.000013 0.000000 -0.000001 11 H -0.000000 0.000011 -0.000000 0.000000 12 H 0.000000 -0.000146 -0.000002 -0.000001 13 H 0.000009 -0.008694 0.000009 -0.000171 14 O -0.000522 0.006444 -0.000965 0.001355 15 C -0.085658 0.182012 -0.090130 0.002060 16 C 0.441012 0.221549 -0.005665 -0.070178 17 C -0.064070 0.028409 -0.002717 -0.003647 18 C 0.025945 -0.005017 0.000919 -0.001347 19 C -0.011965 0.098990 -0.020859 0.017872 20 C 0.018424 -0.368171 0.025197 0.043241 21 H -0.000301 0.004455 -0.001041 -0.000061 22 H 0.000085 -0.000020 -0.000002 0.000015 23 H -0.000351 -0.000009 -0.000000 -0.000001 24 H -0.005191 0.000025 -0.000001 -0.000007 25 H 0.539864 0.000191 -0.000066 0.001114 26 O 0.000191 8.135168 0.227328 -0.038812 27 H -0.000066 0.227328 0.451233 -0.011259 28 H 0.001114 -0.038812 -0.011259 0.573614 Mulliken charges: 1 1 C -0.183873 2 C 0.382075 3 C 0.809046 4 C -0.519369 5 C -0.454020 6 C -0.046875 7 C -0.242080 8 C -0.015896 9 H 0.125368 10 H 0.111010 11 H 0.113749 12 H 0.110737 13 H 0.140878 14 O -0.471590 15 C 0.836868 16 C -0.727275 17 C -0.264266 18 C -0.117485 19 C -0.243992 20 C 0.065508 21 H 0.123344 22 H 0.105863 23 H 0.105446 24 H 0.106726 25 H 0.120089 26 O -0.402985 27 H 0.283614 28 H 0.149385 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034488 2 C 0.382075 3 C 0.809046 4 C -0.378491 5 C -0.343282 6 C 0.066873 7 C -0.131070 8 C 0.109471 14 O -0.471590 15 C 0.836868 16 C -0.607186 17 C -0.157540 18 C -0.012039 19 C -0.138129 20 C 0.188851 26 O -0.119371 APT charges: 1 1 C 0.470867 2 C 1.316002 3 C -0.418186 4 C 0.038378 5 C -0.125262 6 C 0.047215 7 C -0.132242 8 C 0.045253 9 H 0.089546 10 H 0.043102 11 H 0.048534 12 H 0.045405 13 H 0.101005 14 O -1.036674 15 C 0.034961 16 C -0.105851 17 C -0.014977 18 C -0.061931 19 C -0.016424 20 C -0.116027 21 H 0.090462 22 H 0.037578 23 H 0.043208 24 H 0.041308 25 H 0.071092 26 O -0.805517 27 H 0.340720 28 H -0.071544 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.399323 2 C 1.316002 3 C -0.418186 4 C 0.139383 5 C -0.079856 6 C 0.095749 7 C -0.089140 8 C 0.134799 14 O -1.036674 15 C 0.034961 16 C -0.034759 17 C 0.026331 18 C -0.018724 19 C 0.021154 20 C -0.025565 26 O -0.464797 Electronic spatial extent (au): = 3738.6734 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1195 Y= -2.1652 Z= 1.2284 Tot= 2.7295 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.0877 YY= -92.7737 ZZ= -90.2189 XY= -1.0598 XZ= 2.3332 YZ= 3.8506 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2724 YY= -4.4136 ZZ= -1.8588 XY= -1.0598 XZ= 2.3332 YZ= 3.8506 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 43.4413 YYY= -23.6641 ZZZ= 16.0640 XYY= 0.5693 XXY= -26.1442 XXZ= -29.4146 XZZ= -6.0272 YZZ= 17.5729 YYZ= 23.3328 XYZ= 5.0491 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3354.3171 YYYY= -989.0821 ZZZZ= -599.9604 XXXY= 37.0771 XXXZ= -33.0341 YYYX= -31.9933 YYYZ= 20.4708 ZZZX= 43.6914 ZZZY= 27.4516 XXYY= -673.6335 XXZZ= -675.6115 YYZZ= -246.0759 XXYZ= 1.0984 YYXZ= -1.6462 ZZXY= 16.9977 N-N= 1.010784997545D+03 E-N=-3.632359969864D+03 KE= 6.885119578508D+02 Exact polarizability: 253.308 5.533 242.972 -2.143 -22.330 191.629 Approx polarizability: 275.579 9.711 299.246 -3.032 -35.091 232.542 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.5615 -2.6123 0.0004 0.0004 0.0006 8.3858 Low frequencies --- 23.4365 30.3876 47.1140 Diagonal vibrational polarizability: 127.8532194 46.7987721 83.2837596 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 -- 23.3312 30.3650 47.1034 Red. masses -- 5.2009 3.8307 4.2855 Frc consts -- 0.0017 0.0021 0.0056 IR Inten -- 1.8290 0.1499 0.8351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.04 -0.01 0.03 0.02 -0.01 0.08 -0.03 2 6 0.01 0.07 0.09 -0.00 0.00 0.02 0.00 0.05 -0.02 3 6 -0.04 0.03 0.02 -0.01 -0.01 0.02 -0.03 0.02 -0.01 4 6 -0.05 0.04 0.05 0.04 0.03 0.17 -0.14 -0.01 -0.14 5 6 -0.10 0.00 -0.02 0.03 0.02 0.17 -0.18 -0.05 -0.13 6 6 -0.14 -0.05 -0.13 -0.03 -0.03 0.01 -0.11 -0.07 0.00 7 6 -0.12 -0.06 -0.16 -0.09 -0.08 -0.14 0.00 -0.04 0.14 8 6 -0.07 -0.02 -0.08 -0.07 -0.06 -0.13 0.04 0.00 0.12 9 1 -0.06 -0.03 -0.10 -0.11 -0.10 -0.25 0.13 0.02 0.22 10 1 -0.15 -0.10 -0.24 -0.14 -0.12 -0.27 0.06 -0.05 0.25 11 1 -0.18 -0.08 -0.19 -0.04 -0.04 0.00 -0.14 -0.10 0.01 12 1 -0.11 0.01 -0.00 0.07 0.05 0.29 -0.27 -0.07 -0.24 13 1 -0.02 0.08 0.13 0.10 0.07 0.30 -0.20 -0.00 -0.24 14 8 0.07 0.12 0.18 0.00 -0.01 0.01 0.05 0.06 -0.01 15 6 0.03 -0.00 0.01 0.00 0.02 0.00 0.01 0.03 0.01 16 6 0.16 -0.11 -0.07 -0.08 0.12 0.06 -0.08 0.05 0.04 17 6 0.21 -0.16 -0.10 -0.05 0.10 0.03 -0.03 -0.02 0.05 18 6 0.14 -0.09 -0.05 0.06 -0.00 -0.06 0.10 -0.10 0.02 19 6 0.01 0.02 0.03 0.15 -0.10 -0.12 0.19 -0.12 -0.01 20 6 -0.04 0.06 0.06 0.12 -0.09 -0.09 0.14 -0.05 -0.02 21 1 -0.14 0.14 0.12 0.18 -0.16 -0.13 0.21 -0.06 -0.05 22 1 -0.05 0.07 0.07 0.24 -0.18 -0.19 0.29 -0.18 -0.04 23 1 0.18 -0.13 -0.07 0.09 -0.01 -0.09 0.14 -0.16 0.02 24 1 0.32 -0.24 -0.16 -0.12 0.18 0.08 -0.11 -0.01 0.08 25 1 0.22 -0.16 -0.11 -0.17 0.20 0.13 -0.18 0.11 0.07 26 8 -0.04 0.07 0.06 -0.05 0.04 0.03 0.01 0.13 -0.01 27 1 -0.11 0.10 0.08 -0.02 0.03 0.02 0.02 0.15 -0.04 28 1 -0.06 0.03 0.02 -0.01 0.03 -0.01 -0.02 0.08 -0.07 4 5 6 A A A Frequencies -- 101.6756 135.6869 169.1625 Red. masses -- 7.0910 5.3351 5.3944 Frc consts -- 0.0432 0.0579 0.0910 IR Inten -- 4.7535 0.9849 1.8175 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.15 0.05 -0.04 0.02 0.06 -0.07 -0.01 2 6 0.10 0.06 0.02 -0.04 0.05 -0.07 0.02 0.09 -0.00 3 6 0.06 0.02 -0.03 -0.11 -0.00 -0.22 0.08 0.16 0.11 4 6 0.05 0.03 0.00 -0.13 0.02 -0.13 -0.02 0.19 0.13 5 6 0.04 0.02 0.04 -0.07 0.05 0.13 -0.16 0.07 0.06 6 6 0.05 -0.01 0.03 0.00 0.04 0.26 -0.17 -0.06 -0.04 7 6 0.05 -0.03 -0.02 -0.03 -0.03 0.05 -0.03 -0.06 0.01 8 6 0.07 -0.01 -0.04 -0.09 -0.04 -0.18 0.10 0.06 0.08 9 1 0.08 -0.02 -0.06 -0.08 -0.08 -0.28 0.19 0.05 0.08 10 1 0.05 -0.05 -0.04 0.01 -0.05 0.12 -0.02 -0.17 -0.04 11 1 0.04 -0.02 0.05 0.08 0.07 0.50 -0.28 -0.16 -0.14 12 1 0.04 0.03 0.08 -0.06 0.09 0.25 -0.27 0.08 0.05 13 1 0.05 0.05 0.02 -0.17 0.04 -0.20 -0.03 0.28 0.17 14 8 0.28 0.19 0.29 -0.01 0.14 0.10 -0.13 0.04 -0.11 15 6 0.01 -0.10 -0.13 0.02 -0.01 0.03 0.12 -0.12 -0.06 16 6 -0.10 -0.10 -0.09 0.04 0.01 0.03 0.10 -0.09 -0.05 17 6 -0.22 -0.05 0.03 0.05 0.01 0.01 -0.01 0.01 0.01 18 6 -0.22 -0.01 0.11 0.04 0.01 -0.01 -0.10 0.08 0.05 19 6 -0.08 -0.04 0.05 0.01 -0.00 -0.00 -0.02 -0.01 -0.01 20 6 0.04 -0.08 -0.08 0.00 -0.01 0.02 0.09 -0.11 -0.07 21 1 0.12 -0.09 -0.11 -0.01 -0.02 0.02 0.12 -0.16 -0.09 22 1 -0.06 -0.01 0.11 0.00 -0.01 -0.02 -0.06 0.02 0.00 23 1 -0.33 0.05 0.22 0.05 0.00 -0.03 -0.22 0.18 0.11 24 1 -0.33 -0.03 0.08 0.07 0.02 0.00 -0.05 0.06 0.04 25 1 -0.13 -0.11 -0.14 0.05 0.01 0.04 0.15 -0.12 -0.06 26 8 -0.08 0.06 -0.09 0.20 -0.16 -0.07 0.12 -0.13 -0.05 27 1 -0.17 0.12 -0.08 0.21 -0.19 -0.05 0.04 -0.11 0.00 28 1 -0.10 -0.04 -0.22 0.04 -0.07 0.16 -0.06 -0.12 0.07 7 8 9 A A A Frequencies -- 201.2353 246.8722 260.3248 Red. masses -- 4.1518 4.0463 5.6561 Frc consts -- 0.0991 0.1453 0.2258 IR Inten -- 6.1919 7.4246 64.5414 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 0.02 0.01 0.05 0.00 -0.00 0.02 -0.06 2 6 -0.03 -0.03 0.00 -0.03 -0.01 0.05 -0.05 -0.01 -0.01 3 6 -0.06 -0.05 -0.07 -0.10 -0.07 0.04 -0.12 -0.09 0.14 4 6 -0.04 -0.05 -0.08 -0.05 -0.09 0.02 -0.03 -0.11 0.14 5 6 0.00 -0.01 -0.03 0.01 -0.02 -0.00 0.04 -0.03 0.03 6 6 0.03 0.04 0.05 -0.01 0.06 0.01 -0.04 0.07 -0.07 7 6 -0.01 0.03 0.02 -0.08 0.07 0.01 -0.13 0.11 0.02 8 6 -0.07 -0.01 -0.05 -0.14 -0.00 0.03 -0.17 0.02 0.15 9 1 -0.10 -0.01 -0.05 -0.21 0.01 0.05 -0.27 0.05 0.21 10 1 -0.00 0.07 0.06 -0.10 0.13 0.01 -0.18 0.20 -0.02 11 1 0.07 0.08 0.12 0.04 0.11 0.01 -0.02 0.11 -0.20 12 1 0.03 -0.02 -0.03 0.08 -0.04 -0.02 0.14 -0.05 -0.00 13 1 -0.05 -0.08 -0.12 -0.03 -0.15 0.01 0.02 -0.20 0.18 14 8 -0.05 -0.03 -0.01 0.01 -0.04 -0.00 0.15 -0.02 -0.01 15 6 0.12 -0.15 0.02 0.10 0.07 -0.12 -0.02 -0.01 -0.01 16 6 0.17 -0.09 0.02 0.09 -0.01 -0.14 -0.02 -0.01 -0.01 17 6 0.06 0.07 0.02 0.01 -0.01 -0.00 -0.02 0.00 -0.02 18 6 -0.09 0.15 0.02 -0.01 0.07 0.14 -0.02 -0.00 -0.03 19 6 -0.03 -0.01 -0.05 0.13 0.06 0.08 -0.02 -0.01 -0.03 20 6 0.08 -0.16 -0.04 0.20 0.06 -0.06 -0.02 -0.01 -0.02 21 1 0.08 -0.24 -0.06 0.30 0.11 -0.08 -0.02 -0.02 -0.02 22 1 -0.12 0.01 -0.09 0.17 0.09 0.15 -0.02 -0.01 -0.04 23 1 -0.22 0.30 0.05 -0.12 0.11 0.26 -0.02 -0.00 -0.04 24 1 0.06 0.16 0.04 -0.07 -0.08 0.01 -0.01 0.01 -0.02 25 1 0.25 -0.11 0.05 0.09 -0.05 -0.22 -0.01 -0.01 -0.01 26 8 -0.02 0.22 0.13 -0.14 -0.11 -0.04 0.36 0.04 -0.14 27 1 -0.28 0.44 0.13 0.31 -0.41 -0.12 -0.33 0.42 0.07 28 1 -0.11 -0.04 -0.15 0.01 0.04 0.06 -0.06 -0.01 0.02 10 11 12 A A A Frequencies -- 272.5326 371.3112 408.1171 Red. masses -- 1.1989 7.5666 3.2566 Frc consts -- 0.0525 0.6146 0.3196 IR Inten -- 152.8963 6.5332 0.4812 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.03 -0.04 -0.04 -0.05 -0.01 -0.06 2 6 -0.01 -0.00 -0.02 0.13 -0.03 -0.07 -0.05 0.00 -0.07 3 6 -0.01 -0.00 0.01 0.01 0.02 -0.00 -0.04 -0.02 -0.05 4 6 -0.00 -0.00 0.02 -0.11 0.07 -0.01 -0.04 -0.05 -0.13 5 6 0.00 0.00 0.01 -0.11 0.10 0.01 0.11 0.03 0.19 6 6 -0.01 0.01 -0.01 -0.11 0.15 0.04 0.00 -0.04 -0.06 7 6 -0.01 0.01 0.00 -0.06 0.12 -0.03 -0.05 -0.06 -0.13 8 6 -0.01 0.01 0.02 -0.04 0.10 -0.04 0.08 0.03 0.20 9 1 -0.02 0.01 0.03 -0.12 0.10 -0.04 0.21 0.10 0.46 10 1 -0.02 0.02 -0.00 -0.05 0.06 -0.05 -0.12 -0.08 -0.28 11 1 -0.02 0.01 -0.04 -0.11 0.14 0.09 -0.03 -0.06 -0.14 12 1 0.01 0.00 0.00 -0.08 0.09 -0.01 0.20 0.10 0.42 13 1 0.00 -0.00 0.03 -0.15 0.13 -0.05 -0.12 -0.12 -0.32 14 8 0.03 0.00 0.00 0.40 -0.12 -0.20 -0.04 0.05 0.01 15 6 -0.01 -0.03 0.03 0.02 -0.09 0.09 -0.01 -0.03 0.02 16 6 0.00 -0.02 0.03 0.04 -0.01 0.15 0.03 0.02 0.04 17 6 0.02 0.00 -0.00 0.06 0.05 0.08 0.06 0.03 0.02 18 6 -0.01 0.01 -0.02 0.06 0.01 -0.01 0.05 0.04 0.03 19 6 -0.03 -0.01 -0.02 -0.04 -0.04 0.01 0.01 0.01 0.03 20 6 -0.02 -0.04 0.01 -0.06 -0.08 0.10 0.02 -0.03 0.04 21 1 -0.04 -0.07 0.00 -0.13 -0.11 0.11 0.03 -0.03 0.04 22 1 -0.06 -0.01 -0.04 -0.11 -0.04 -0.05 -0.03 0.01 0.00 23 1 -0.01 0.02 -0.04 0.09 0.03 -0.09 0.05 0.06 0.01 24 1 0.04 0.02 -0.01 0.09 0.12 0.09 0.07 0.03 0.01 25 1 0.02 -0.01 0.05 0.07 0.02 0.23 0.05 0.04 0.09 26 8 0.01 0.06 0.00 -0.21 -0.13 -0.03 -0.06 -0.01 -0.08 27 1 0.85 -0.28 -0.40 -0.37 -0.19 0.19 -0.13 0.00 -0.02 28 1 -0.02 0.01 -0.06 0.04 -0.03 -0.06 -0.05 -0.00 -0.07 13 14 15 A A A Frequencies -- 414.2782 417.1948 450.7885 Red. masses -- 3.3799 3.4958 4.7013 Frc consts -- 0.3418 0.3585 0.5629 IR Inten -- 1.7879 1.1583 8.0615 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.07 -0.05 -0.00 -0.07 -0.12 0.19 0.09 2 6 -0.05 0.01 -0.07 -0.06 0.01 -0.08 -0.04 0.19 0.03 3 6 -0.04 -0.02 -0.06 -0.05 -0.02 -0.07 -0.00 0.06 0.14 4 6 0.07 0.01 0.11 0.06 0.01 0.10 0.04 -0.03 -0.04 5 6 0.01 -0.03 -0.05 0.02 -0.03 -0.03 0.06 -0.04 -0.08 6 6 0.00 -0.04 -0.07 -0.00 -0.04 -0.08 0.14 -0.06 0.06 7 6 0.05 0.01 0.12 0.05 0.01 0.11 -0.00 -0.08 -0.04 8 6 -0.03 -0.04 -0.04 -0.02 -0.03 -0.02 -0.02 -0.08 0.00 9 1 -0.04 -0.05 -0.10 -0.02 -0.04 -0.05 -0.00 -0.12 -0.12 10 1 0.10 0.07 0.26 0.10 0.07 0.25 -0.07 -0.04 -0.15 11 1 -0.03 -0.06 -0.15 -0.03 -0.06 -0.17 0.18 -0.03 0.14 12 1 -0.02 -0.04 -0.09 0.00 -0.03 -0.05 -0.02 -0.06 -0.16 13 1 0.15 0.03 0.29 0.14 0.03 0.27 0.03 -0.14 -0.12 14 8 -0.03 0.06 0.02 -0.03 0.07 0.02 0.06 0.10 -0.12 15 6 -0.01 -0.04 0.02 -0.01 -0.04 0.03 -0.13 0.10 0.14 16 6 -0.07 0.10 0.11 0.15 -0.08 -0.02 0.04 -0.07 0.04 17 6 0.16 -0.04 -0.04 -0.06 0.14 0.10 0.07 -0.06 -0.01 18 6 0.06 0.04 0.03 0.06 0.04 0.02 -0.14 0.07 0.03 19 6 -0.09 0.09 0.10 0.12 -0.09 -0.04 0.02 -0.09 -0.07 20 6 0.12 -0.12 -0.01 -0.11 0.07 0.13 -0.00 -0.08 -0.00 21 1 0.24 -0.21 -0.08 -0.24 0.19 0.21 0.06 -0.23 -0.07 22 1 -0.26 0.20 0.14 0.22 -0.22 -0.17 0.13 -0.19 -0.16 23 1 0.05 0.07 0.01 0.07 0.05 -0.01 -0.24 0.18 0.07 24 1 0.28 -0.14 -0.11 -0.19 0.26 0.18 0.23 -0.11 -0.08 25 1 -0.17 0.23 0.25 0.32 -0.18 -0.05 0.17 -0.17 -0.03 26 8 -0.06 -0.02 -0.11 -0.06 -0.01 -0.10 -0.02 -0.06 -0.07 27 1 -0.17 0.00 -0.02 -0.08 -0.03 -0.06 -0.06 -0.16 0.10 28 1 -0.08 -0.01 -0.08 -0.06 -0.01 -0.08 -0.12 0.17 0.24 16 17 18 A A A Frequencies -- 461.1401 503.9514 618.5532 Red. masses -- 3.7467 4.8751 5.4932 Frc consts -- 0.4694 0.7295 1.2383 IR Inten -- 3.2329 12.2323 96.6440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.11 0.08 0.07 0.10 0.28 0.05 -0.11 2 6 0.00 0.04 0.07 0.04 0.23 0.00 0.19 -0.01 -0.08 3 6 0.08 0.06 0.23 -0.12 -0.02 -0.05 0.07 -0.10 0.03 4 6 -0.01 -0.04 -0.04 0.01 -0.06 0.01 -0.06 -0.13 0.08 5 6 -0.02 -0.05 -0.10 0.08 -0.02 0.02 -0.04 -0.09 0.02 6 6 0.09 0.02 0.15 0.06 -0.06 -0.07 -0.06 0.10 0.03 7 6 -0.05 -0.04 -0.09 -0.01 -0.02 0.05 -0.01 0.07 -0.04 8 6 -0.04 -0.03 -0.02 -0.07 -0.08 0.05 -0.00 0.01 0.02 9 1 -0.11 -0.08 -0.20 -0.01 -0.06 0.13 -0.16 0.04 0.04 10 1 -0.15 -0.07 -0.29 -0.01 0.10 0.12 -0.02 0.00 -0.09 11 1 0.16 0.08 0.30 0.07 -0.04 -0.12 -0.04 0.13 0.01 12 1 -0.10 -0.09 -0.28 0.12 -0.00 0.09 0.09 -0.15 -0.10 13 1 -0.07 -0.11 -0.21 0.07 -0.15 0.07 -0.09 -0.10 0.04 14 8 -0.08 0.01 0.01 0.03 0.16 -0.15 -0.16 0.12 0.04 15 6 0.08 -0.13 -0.07 0.22 -0.11 -0.08 0.08 0.10 0.12 16 6 0.01 0.04 0.03 -0.02 -0.03 0.02 -0.01 -0.06 0.15 17 6 -0.01 0.09 0.04 -0.10 0.01 0.06 0.03 -0.08 0.08 18 6 0.14 -0.02 -0.02 0.04 -0.14 -0.11 -0.15 -0.05 -0.06 19 6 -0.03 0.04 0.06 -0.11 0.06 0.00 -0.01 0.01 -0.10 20 6 -0.01 -0.00 0.07 -0.02 0.01 -0.04 -0.02 0.04 -0.03 21 1 -0.09 0.11 0.12 -0.21 0.09 0.04 -0.06 -0.16 -0.08 22 1 -0.15 0.11 0.07 -0.25 0.22 0.15 0.15 -0.06 -0.07 23 1 0.20 -0.07 -0.07 0.10 -0.20 -0.15 -0.12 -0.05 -0.11 24 1 -0.12 0.16 0.10 -0.24 0.20 0.16 0.25 -0.03 0.02 25 1 -0.05 0.13 0.15 -0.23 0.09 0.07 0.01 -0.14 0.02 26 8 -0.02 0.02 -0.13 -0.04 -0.04 0.12 -0.09 0.02 -0.10 27 1 -0.03 0.05 -0.15 0.04 -0.15 0.18 -0.14 -0.11 0.11 28 1 -0.17 -0.08 -0.17 -0.13 -0.02 0.17 0.46 0.13 -0.22 19 20 21 A A A Frequencies -- 631.8090 634.7702 656.1887 Red. masses -- 6.4021 6.4183 5.7782 Frc consts -- 1.5057 1.5237 1.4659 IR Inten -- 1.2094 0.0744 75.9372 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.04 -0.01 -0.01 -0.01 0.00 0.08 -0.27 -0.06 2 6 0.01 -0.00 -0.02 -0.00 0.00 -0.01 0.04 0.06 -0.24 3 6 -0.08 -0.10 0.06 0.01 0.01 -0.01 0.01 -0.00 0.04 4 6 -0.29 0.01 0.13 0.03 -0.00 -0.01 0.02 -0.06 0.08 5 6 -0.05 0.33 -0.07 0.01 -0.04 0.01 -0.00 -0.08 -0.04 6 6 0.09 0.10 -0.06 -0.01 -0.01 0.01 0.03 0.03 0.06 7 6 0.32 -0.01 -0.13 -0.04 0.00 0.02 -0.07 0.01 -0.02 8 6 0.04 -0.31 0.07 -0.01 0.04 -0.01 -0.03 0.01 0.08 9 1 -0.12 -0.27 0.11 0.01 0.03 -0.02 -0.12 -0.02 -0.04 10 1 0.25 0.15 -0.17 -0.03 -0.02 0.02 -0.17 -0.02 -0.22 11 1 -0.16 -0.19 0.10 0.02 0.02 -0.02 0.05 0.07 -0.03 12 1 0.10 0.29 -0.15 -0.01 -0.04 0.01 -0.04 -0.15 -0.24 13 1 -0.23 -0.17 0.13 0.02 0.02 -0.02 -0.02 -0.12 -0.03 14 8 -0.02 0.01 0.01 0.00 0.01 -0.00 0.02 0.20 -0.08 15 6 -0.02 0.00 -0.02 0.00 0.08 -0.11 -0.12 -0.04 -0.05 16 6 0.01 0.04 -0.02 0.18 0.26 -0.06 -0.07 0.10 -0.08 17 6 0.02 0.00 0.02 0.17 -0.01 0.30 0.03 0.01 -0.12 18 6 0.01 0.01 0.03 -0.00 -0.09 0.12 0.03 0.12 0.11 19 6 -0.01 -0.04 0.02 -0.19 -0.28 0.07 0.06 -0.07 0.04 20 6 -0.02 -0.00 -0.02 -0.16 0.01 -0.27 -0.05 0.01 0.07 21 1 0.01 0.03 -0.03 -0.04 0.14 -0.27 0.14 0.02 0.01 22 1 0.00 -0.05 0.01 -0.09 -0.26 0.20 0.18 -0.24 -0.15 23 1 0.01 0.03 -0.01 0.02 0.18 -0.21 0.09 0.04 0.10 24 1 0.01 -0.05 0.01 0.06 -0.15 0.29 0.11 -0.26 -0.24 25 1 0.02 0.04 -0.03 0.09 0.23 -0.19 0.08 0.03 -0.08 26 8 0.01 0.00 0.02 0.01 0.02 -0.01 -0.01 -0.02 0.25 27 1 0.01 0.03 -0.02 0.02 0.03 -0.03 0.06 0.14 -0.02 28 1 0.00 -0.03 -0.01 0.00 -0.01 -0.00 0.09 -0.28 -0.05 22 23 24 A A A Frequencies -- 697.2003 711.5398 717.3448 Red. masses -- 1.8702 2.5175 2.1479 Frc consts -- 0.5356 0.7510 0.6512 IR Inten -- 61.4211 56.2244 49.0175 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.00 0.02 0.00 2 6 -0.02 -0.01 -0.01 0.09 0.07 0.14 0.09 0.07 0.10 3 6 -0.04 -0.02 -0.09 0.02 -0.02 0.00 0.04 -0.03 0.01 4 6 0.03 0.03 0.07 -0.03 -0.04 -0.04 -0.04 -0.07 -0.02 5 6 -0.06 -0.03 -0.13 -0.00 -0.02 0.02 -0.01 -0.05 0.03 6 6 0.03 0.02 0.07 -0.04 0.00 -0.05 -0.06 0.03 -0.04 7 6 -0.05 -0.04 -0.13 0.01 0.01 -0.00 0.04 0.03 -0.01 8 6 0.04 0.02 0.08 -0.01 -0.01 -0.05 0.01 0.00 -0.06 9 1 0.20 0.12 0.44 0.05 0.05 0.16 0.02 0.06 0.09 10 1 0.05 0.03 0.11 0.15 0.07 0.29 0.16 0.03 0.22 11 1 0.22 0.14 0.53 0.07 0.08 0.19 0.02 0.09 0.13 12 1 0.05 0.04 0.12 0.16 0.05 0.31 0.17 -0.01 0.24 13 1 0.20 0.14 0.46 0.05 0.03 0.17 0.01 0.01 0.13 14 8 0.01 -0.00 0.00 -0.03 -0.01 -0.03 -0.03 0.01 -0.03 15 6 0.00 0.01 0.01 0.04 -0.08 -0.06 -0.08 0.00 -0.00 16 6 0.01 -0.01 0.00 -0.08 0.07 0.01 0.01 0.00 -0.06 17 6 -0.01 0.00 0.01 0.09 -0.06 -0.09 -0.08 0.09 -0.01 18 6 0.00 -0.01 -0.01 -0.04 0.08 0.06 0.07 0.02 0.02 19 6 -0.01 0.01 0.00 0.08 -0.11 -0.04 -0.09 0.01 0.08 20 6 0.01 -0.00 -0.01 -0.08 0.03 0.07 0.01 -0.07 0.02 21 1 0.00 -0.01 -0.01 -0.25 0.22 0.18 0.28 -0.24 -0.12 22 1 -0.02 0.02 0.02 -0.03 -0.05 -0.03 0.08 -0.19 -0.13 23 1 0.00 -0.01 -0.01 -0.28 0.28 0.20 0.39 -0.25 -0.18 24 1 -0.02 0.02 0.02 -0.03 -0.03 -0.04 0.10 -0.17 -0.15 25 1 0.00 -0.01 -0.01 -0.25 0.24 0.18 0.30 -0.20 -0.17 26 8 0.00 -0.00 -0.00 0.01 0.01 -0.03 0.01 0.01 -0.01 27 1 -0.00 -0.01 0.01 0.02 -0.00 -0.03 0.01 -0.00 -0.01 28 1 0.00 0.01 0.01 -0.10 -0.04 -0.03 -0.05 0.00 0.02 25 26 27 A A A Frequencies -- 727.5199 777.9713 793.2085 Red. masses -- 2.6909 2.2364 2.9458 Frc consts -- 0.8391 0.7975 1.0920 IR Inten -- 56.2213 16.2771 8.4535 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.08 -0.07 -0.11 0.02 0.04 -0.11 -0.11 -0.02 2 6 0.03 -0.01 0.06 -0.07 0.02 0.03 -0.10 -0.02 -0.12 3 6 -0.08 0.08 0.03 -0.01 -0.04 -0.07 0.08 0.04 0.17 4 6 0.02 0.10 -0.07 0.01 -0.03 0.05 -0.04 -0.05 -0.06 5 6 0.04 0.12 -0.04 -0.02 -0.05 0.02 -0.01 -0.04 0.01 6 6 0.09 -0.10 -0.05 -0.02 0.05 0.05 -0.06 -0.00 -0.09 7 6 -0.10 -0.06 0.06 0.06 0.02 -0.04 0.04 0.02 -0.02 8 6 -0.11 -0.06 0.03 0.07 0.04 0.00 0.01 -0.01 -0.07 9 1 0.04 -0.06 0.09 0.02 0.03 -0.05 -0.00 0.01 -0.04 10 1 -0.10 0.15 0.20 0.01 -0.13 -0.23 0.23 0.07 0.38 11 1 0.14 -0.06 0.08 -0.12 -0.02 -0.15 0.13 0.12 0.38 12 1 -0.05 0.20 0.16 -0.05 -0.13 -0.22 0.25 0.07 0.47 13 1 0.10 0.02 0.02 -0.04 -0.01 -0.02 0.02 -0.00 0.09 14 8 0.00 -0.05 0.01 0.02 -0.01 -0.01 0.03 0.05 -0.01 15 6 0.05 -0.01 -0.01 0.13 -0.09 -0.06 0.01 0.02 0.02 16 6 -0.04 0.02 0.06 -0.04 0.03 0.06 0.03 -0.03 0.06 17 6 0.00 -0.01 0.04 0.01 -0.02 0.04 0.03 -0.03 0.10 18 6 -0.07 0.02 0.01 -0.10 0.04 0.03 -0.05 -0.05 -0.03 19 6 0.00 0.03 -0.02 0.02 0.04 -0.02 0.05 0.10 -0.05 20 6 -0.03 0.06 0.01 -0.03 0.08 0.00 0.04 0.08 -0.06 21 1 0.14 -0.13 -0.11 0.02 0.01 -0.04 0.02 0.04 -0.07 22 1 0.34 -0.22 -0.17 0.38 -0.22 -0.16 0.15 0.12 0.07 23 1 0.23 -0.23 -0.18 0.27 -0.27 -0.19 -0.05 -0.06 -0.02 24 1 0.34 -0.23 -0.15 0.36 -0.24 -0.15 0.10 0.06 0.10 25 1 0.14 -0.14 -0.08 0.00 -0.03 -0.00 -0.02 -0.03 0.01 26 8 -0.02 0.02 -0.02 0.01 -0.00 -0.01 0.00 -0.02 0.05 27 1 -0.01 0.03 -0.04 0.01 0.01 -0.03 0.01 0.12 -0.11 28 1 0.07 -0.08 -0.15 -0.30 -0.05 0.06 -0.16 -0.13 0.02 28 29 30 A A A Frequencies -- 857.2199 862.1797 866.5862 Red. masses -- 1.2551 1.2553 3.0093 Frc consts -- 0.5434 0.5498 1.3315 IR Inten -- 0.5278 0.1335 9.7163 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.08 0.19 0.07 2 6 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.11 -0.12 -0.18 3 6 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.04 0.02 0.10 4 6 0.03 0.02 0.07 -0.00 -0.00 -0.00 0.01 0.01 -0.00 5 6 0.02 0.01 0.06 -0.00 -0.00 -0.00 -0.01 0.01 -0.02 6 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.02 -0.05 7 6 -0.03 -0.02 -0.07 0.00 0.00 0.00 -0.00 -0.01 -0.01 8 6 -0.03 -0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.19 0.11 0.41 -0.01 -0.00 -0.02 -0.06 -0.03 -0.14 10 1 0.21 0.12 0.48 -0.02 -0.01 -0.04 0.07 0.04 0.16 11 1 0.02 0.01 0.05 -0.01 -0.00 -0.02 0.11 0.06 0.28 12 1 -0.17 -0.11 -0.41 0.01 0.00 0.01 0.07 0.08 0.21 13 1 -0.20 -0.14 -0.45 0.01 0.01 0.03 -0.04 -0.01 -0.12 14 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.06 15 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.11 -0.05 -0.04 16 6 -0.00 0.00 0.00 -0.05 0.04 0.04 -0.02 0.02 -0.04 17 6 -0.00 0.00 0.00 -0.05 0.04 0.04 -0.04 0.03 -0.08 18 6 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.02 0.07 0.05 19 6 0.00 -0.00 -0.00 0.06 -0.04 -0.04 -0.05 -0.09 0.04 20 6 0.00 -0.00 -0.00 0.05 -0.04 -0.03 -0.01 -0.07 0.04 21 1 -0.02 0.02 0.01 -0.32 0.28 0.19 -0.22 0.12 0.17 22 1 -0.02 0.02 0.01 -0.35 0.31 0.22 -0.06 -0.16 -0.09 23 1 -0.00 -0.00 0.00 -0.03 0.03 0.02 0.27 -0.16 -0.14 24 1 0.02 -0.01 -0.01 0.34 -0.27 -0.20 0.09 -0.20 -0.20 25 1 0.02 -0.02 -0.01 0.36 -0.30 -0.22 -0.10 0.09 0.01 26 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 27 1 0.00 0.01 -0.01 0.00 0.02 -0.02 -0.02 -0.21 0.27 28 1 -0.01 -0.00 -0.00 -0.02 -0.02 -0.00 0.24 0.25 0.08 31 32 33 A A A Frequencies -- 941.8325 958.7788 993.6875 Red. masses -- 1.4675 1.4966 1.3714 Frc consts -- 0.7670 0.8106 0.7979 IR Inten -- 1.8739 3.6097 0.0199 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.02 0.01 0.03 -0.00 0.00 0.00 -0.00 2 6 0.05 0.01 0.01 -0.04 -0.02 -0.05 -0.00 0.00 0.00 3 6 0.01 -0.00 -0.00 0.02 0.02 0.07 -0.00 -0.00 -0.00 4 6 -0.01 -0.01 -0.02 -0.05 -0.03 -0.10 0.00 0.00 -0.00 5 6 0.01 0.01 0.00 0.01 0.00 0.03 0.00 0.00 0.00 6 6 0.01 0.01 0.02 0.04 0.02 0.09 -0.00 0.00 -0.00 7 6 -0.02 -0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 8 6 -0.02 -0.01 -0.01 -0.03 -0.02 -0.08 0.00 -0.00 0.00 9 1 0.04 0.02 0.12 0.21 0.12 0.43 -0.01 -0.01 -0.01 10 1 -0.03 0.02 -0.00 0.03 0.02 0.05 0.01 0.00 0.01 11 1 -0.04 -0.02 -0.13 -0.21 -0.13 -0.49 -0.00 0.00 0.01 12 1 -0.02 -0.00 -0.05 -0.05 -0.04 -0.14 -0.01 -0.00 -0.01 13 1 0.04 0.04 0.12 0.22 0.16 0.52 0.01 0.00 0.01 14 8 -0.01 0.01 -0.01 0.00 0.01 0.01 -0.00 -0.00 0.00 15 6 -0.06 0.04 0.03 0.03 -0.01 -0.01 0.00 0.00 0.00 16 6 0.07 -0.06 -0.04 -0.01 0.01 0.01 0.06 -0.05 -0.04 17 6 -0.00 0.00 0.02 -0.00 0.00 -0.01 -0.07 0.05 0.04 18 6 -0.07 0.05 0.04 0.01 -0.01 -0.01 0.00 -0.00 -0.00 19 6 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.06 -0.05 -0.04 20 6 0.07 -0.05 -0.05 -0.01 0.01 0.01 -0.06 0.05 0.04 21 1 -0.37 0.34 0.22 0.06 -0.07 -0.04 0.34 -0.30 -0.21 22 1 0.00 0.03 0.02 -0.00 -0.02 -0.01 -0.32 0.27 0.20 23 1 0.39 -0.33 -0.24 -0.07 0.06 0.04 -0.02 0.02 0.02 24 1 0.04 -0.01 -0.00 -0.00 -0.01 -0.01 0.35 -0.30 -0.22 25 1 -0.36 0.30 0.24 0.06 -0.05 -0.05 -0.34 0.29 0.21 26 8 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 27 1 0.01 0.05 -0.06 -0.00 -0.04 0.05 -0.00 -0.00 0.01 28 1 0.05 -0.00 -0.01 0.04 0.03 0.01 -0.00 -0.00 -0.00 34 35 36 A A A Frequencies -- 996.8413 1009.2920 1016.6128 Red. masses -- 1.3919 1.3134 1.8219 Frc consts -- 0.8149 0.7883 1.1094 IR Inten -- 0.9468 0.2946 0.1825 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 0.01 -0.00 0.00 0.02 -0.01 -0.01 2 6 -0.01 -0.00 -0.00 -0.02 0.00 0.00 -0.03 -0.00 0.01 3 6 -0.00 0.01 0.01 -0.01 0.01 0.00 -0.02 0.02 0.01 4 6 0.03 0.02 0.07 -0.00 -0.00 0.00 -0.11 -0.04 0.03 5 6 -0.04 -0.03 -0.09 -0.00 -0.01 0.00 0.03 0.00 0.07 6 6 0.00 0.01 0.02 0.00 -0.00 0.00 0.05 -0.11 -0.10 7 6 0.03 0.02 0.07 0.01 0.00 -0.01 0.05 0.03 0.07 8 6 -0.03 -0.02 -0.09 0.00 0.01 -0.00 0.00 0.10 -0.08 9 1 0.24 0.13 0.47 0.00 0.01 -0.01 0.16 0.18 0.21 10 1 -0.16 -0.12 -0.39 0.02 -0.00 -0.00 -0.17 -0.11 -0.46 11 1 -0.06 -0.03 -0.12 -0.00 -0.01 0.00 0.30 0.04 0.49 12 1 0.22 0.12 0.47 -0.01 -0.01 0.00 -0.17 -0.12 -0.37 13 1 -0.15 -0.13 -0.36 0.00 -0.01 0.01 -0.03 -0.00 0.22 14 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 6 0.00 0.00 -0.00 -0.02 0.02 0.01 0.01 0.02 -0.01 17 6 -0.00 0.00 -0.00 0.05 -0.05 -0.04 -0.00 0.00 0.00 18 6 -0.00 -0.00 -0.00 -0.07 0.05 0.04 -0.02 -0.02 -0.02 19 6 0.00 -0.00 -0.00 0.06 -0.05 -0.04 -0.00 -0.00 0.00 20 6 -0.00 0.00 0.00 -0.03 0.02 0.02 0.01 -0.01 0.03 21 1 0.01 -0.01 -0.00 0.20 -0.19 -0.12 -0.00 -0.00 0.03 22 1 -0.01 0.01 0.01 -0.36 0.30 0.22 0.01 -0.01 -0.00 23 1 -0.00 -0.00 -0.00 0.39 -0.33 -0.24 -0.03 -0.00 -0.01 24 1 0.01 -0.01 -0.01 -0.34 0.28 0.20 0.02 -0.01 -0.01 25 1 -0.01 0.01 0.00 0.17 -0.14 -0.12 -0.01 0.04 -0.00 26 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 27 1 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.01 28 1 0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.03 -0.00 -0.01 37 38 39 A A A Frequencies -- 1017.1529 1017.7028 1037.4595 Red. masses -- 3.2114 4.6173 4.4857 Frc consts -- 1.9575 2.8176 2.8446 IR Inten -- 0.8484 0.5352 25.7541 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.01 -0.02 -0.01 0.01 0.16 -0.09 -0.01 2 6 -0.03 0.01 0.02 0.00 0.00 -0.01 -0.16 0.04 0.07 3 6 -0.04 0.02 0.00 0.02 -0.01 -0.00 -0.15 0.11 0.03 4 6 -0.11 -0.03 0.08 0.17 0.05 -0.11 0.08 0.09 -0.06 5 6 -0.03 -0.03 -0.05 0.02 0.01 0.04 -0.09 -0.23 0.10 6 6 0.14 -0.09 0.05 -0.17 0.13 -0.03 0.01 -0.04 0.01 7 6 -0.00 -0.01 -0.08 0.02 0.01 0.05 0.24 0.13 -0.14 8 6 0.04 0.16 -0.01 -0.04 -0.21 0.04 -0.06 -0.06 0.05 9 1 -0.08 0.09 -0.29 0.03 -0.16 0.23 -0.34 0.01 0.11 10 1 0.19 0.11 0.36 -0.12 -0.08 -0.25 0.18 0.34 -0.15 11 1 -0.07 -0.24 -0.41 -0.03 0.24 0.31 -0.03 -0.11 0.03 12 1 0.10 0.06 0.33 -0.08 -0.07 -0.26 -0.38 -0.17 0.21 13 1 -0.18 -0.11 -0.07 0.23 0.13 0.03 0.02 0.25 -0.07 14 8 0.01 -0.01 -0.00 -0.00 0.01 -0.00 0.04 -0.02 -0.01 15 6 -0.00 0.01 0.01 0.01 -0.00 0.00 -0.01 0.04 0.03 16 6 0.08 0.15 -0.09 0.10 0.20 -0.11 0.01 -0.04 0.02 17 6 -0.00 0.00 0.01 0.01 -0.00 0.01 -0.02 0.02 -0.05 18 6 -0.14 -0.10 -0.09 -0.18 -0.13 -0.11 0.02 0.01 0.01 19 6 -0.00 0.01 -0.00 0.01 0.01 -0.01 -0.02 -0.03 0.03 20 6 0.07 -0.05 0.17 0.08 -0.06 0.22 0.01 0.00 -0.04 21 1 0.03 -0.04 0.19 0.08 -0.07 0.23 -0.08 0.12 0.02 22 1 0.03 -0.01 0.00 0.02 0.01 0.02 0.05 -0.07 0.03 23 1 -0.16 -0.09 -0.08 -0.18 -0.15 -0.12 -0.01 0.02 0.03 24 1 0.04 -0.01 -0.02 0.01 0.03 0.01 0.04 0.02 -0.07 25 1 0.04 0.18 -0.07 0.11 0.19 -0.13 -0.06 0.04 0.09 26 8 -0.01 0.01 -0.01 -0.00 0.00 -0.01 -0.03 0.03 -0.04 27 1 -0.01 0.01 -0.01 -0.00 0.01 -0.02 -0.01 -0.03 0.02 28 1 0.01 -0.03 -0.01 -0.03 -0.01 0.02 0.14 -0.09 -0.03 40 41 42 A A A Frequencies -- 1047.2282 1056.6186 1073.3513 Red. masses -- 2.3932 2.4130 3.3725 Frc consts -- 1.5464 1.5873 2.2892 IR Inten -- 24.3886 24.3805 77.0568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.04 0.14 -0.08 0.03 -0.01 -0.13 0.27 2 6 0.02 -0.01 -0.01 -0.14 0.04 0.06 0.06 -0.02 -0.06 3 6 0.01 -0.01 -0.00 -0.11 0.07 0.02 0.08 -0.04 -0.01 4 6 0.01 0.03 -0.01 0.01 -0.06 0.00 -0.03 0.01 0.00 5 6 -0.03 -0.04 0.02 0.07 0.04 -0.03 -0.02 0.00 0.01 6 6 0.03 -0.03 -0.01 -0.10 0.08 0.02 0.05 -0.02 -0.01 7 6 0.03 0.03 -0.02 -0.00 -0.07 0.01 -0.04 0.02 0.01 8 6 -0.03 -0.01 0.01 0.07 0.03 -0.03 -0.02 -0.02 0.00 9 1 -0.13 0.02 0.07 0.36 -0.07 -0.21 -0.10 0.02 0.10 10 1 -0.02 0.15 -0.04 0.14 -0.41 0.08 -0.10 0.17 -0.02 11 1 0.04 -0.03 -0.01 -0.14 0.04 0.05 0.10 0.03 -0.05 12 1 -0.13 -0.01 0.07 0.33 -0.04 -0.16 -0.09 0.02 0.03 13 1 -0.05 0.14 -0.04 0.15 -0.37 0.08 -0.07 0.17 0.02 14 8 -0.01 -0.00 0.01 0.03 -0.01 -0.01 0.00 0.03 -0.01 15 6 -0.02 -0.02 -0.03 -0.00 0.03 0.03 0.04 -0.02 0.08 16 6 -0.03 0.03 -0.08 0.00 0.01 -0.03 0.05 0.09 -0.03 17 6 0.02 -0.11 0.18 -0.01 -0.03 0.03 -0.05 -0.01 -0.07 18 6 0.08 0.06 0.04 0.04 0.03 0.03 0.02 -0.03 0.08 19 6 0.03 0.13 -0.13 0.00 0.04 -0.04 0.03 0.06 -0.03 20 6 -0.03 -0.08 0.06 -0.01 -0.03 -0.00 -0.06 -0.02 -0.07 21 1 -0.23 -0.32 0.05 -0.19 -0.10 0.03 -0.30 -0.31 -0.08 22 1 -0.19 0.08 -0.43 -0.06 0.00 -0.16 0.09 0.08 0.04 23 1 0.09 0.10 0.01 0.04 0.01 0.06 0.00 -0.28 0.39 24 1 -0.20 -0.37 0.18 -0.11 -0.18 0.02 -0.25 -0.24 -0.08 25 1 -0.22 -0.03 -0.34 -0.13 0.04 -0.09 0.15 0.10 0.07 26 8 0.01 -0.02 0.03 -0.03 0.04 -0.05 -0.04 0.09 -0.16 27 1 0.01 -0.02 0.05 -0.01 -0.03 0.02 -0.03 -0.01 -0.06 28 1 0.03 0.07 -0.03 0.10 -0.09 0.02 -0.09 -0.14 0.22 43 44 45 A A A Frequencies -- 1105.0988 1112.3766 1177.4505 Red. masses -- 1.5948 1.9257 1.3932 Frc consts -- 1.1475 1.4039 1.1380 IR Inten -- 6.5570 12.0434 34.3286 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.09 0.14 0.04 0.01 0.04 2 6 -0.02 -0.00 0.00 0.01 -0.00 -0.02 -0.01 -0.00 -0.00 3 6 -0.01 0.07 -0.02 0.04 -0.03 -0.00 0.01 -0.00 0.00 4 6 -0.10 0.04 0.04 -0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 0.00 -0.10 0.02 -0.01 0.02 -0.00 0.00 0.00 -0.00 6 6 0.05 0.06 -0.04 0.01 -0.01 -0.00 0.00 0.00 -0.00 7 6 -0.06 0.01 0.02 -0.01 0.00 0.01 -0.00 -0.00 0.00 8 6 0.05 -0.10 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 9 1 0.49 -0.23 -0.18 -0.09 0.03 0.05 -0.04 0.01 0.02 10 1 -0.14 0.23 0.01 -0.02 0.02 -0.00 0.01 -0.04 0.00 11 1 0.31 0.39 -0.24 -0.00 -0.02 0.01 0.01 0.02 -0.01 12 1 0.21 -0.16 -0.04 -0.05 0.03 0.01 0.01 -0.00 -0.00 13 1 -0.22 0.33 -0.01 0.01 0.01 0.02 -0.01 0.02 0.00 14 8 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 0.00 -0.00 15 6 0.00 0.00 -0.01 0.03 0.04 -0.01 -0.10 -0.08 -0.05 16 6 -0.01 -0.01 -0.00 -0.07 -0.07 -0.03 -0.01 -0.00 -0.01 17 6 0.00 0.00 0.01 0.02 -0.01 0.05 0.04 0.02 0.04 18 6 0.00 0.01 -0.01 0.01 0.06 -0.05 -0.01 -0.04 0.04 19 6 -0.00 -0.01 0.00 -0.05 -0.06 0.01 -0.00 0.03 -0.05 20 6 0.01 0.00 0.01 0.07 0.04 0.07 0.01 0.02 -0.01 21 1 0.04 0.02 0.00 0.32 0.30 0.08 0.28 0.34 -0.01 22 1 -0.02 -0.01 -0.01 -0.21 -0.10 -0.19 -0.22 -0.02 -0.33 23 1 0.00 0.04 -0.04 0.03 0.33 -0.40 -0.04 -0.34 0.41 24 1 0.02 0.02 0.01 0.12 0.09 0.06 0.27 0.29 0.05 25 1 -0.03 -0.02 -0.03 -0.34 -0.13 -0.35 0.03 0.01 0.05 26 8 0.00 0.00 -0.00 -0.02 0.04 -0.07 0.01 0.03 -0.02 27 1 -0.00 -0.01 0.01 -0.02 0.05 -0.10 0.03 -0.25 0.30 28 1 0.03 0.01 -0.01 -0.03 -0.11 0.20 -0.04 -0.01 -0.08 46 47 48 A A A Frequencies -- 1179.8179 1181.6985 1198.9913 Red. masses -- 1.5456 1.1400 1.1619 Frc consts -- 1.2676 0.9379 0.9842 IR Inten -- 36.6156 7.4197 40.6767 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.05 0.00 0.00 0.01 0.02 -0.00 -0.01 2 6 0.01 0.00 0.00 0.01 -0.00 -0.00 -0.03 0.01 0.01 3 6 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.02 -0.01 -0.01 4 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.03 0.05 0.00 5 6 0.00 -0.00 -0.00 0.04 -0.01 -0.01 0.05 -0.01 -0.02 6 6 -0.01 -0.01 0.01 -0.04 -0.05 0.03 -0.00 -0.01 0.00 7 6 -0.00 0.01 -0.00 -0.02 0.06 -0.01 0.00 -0.03 0.01 8 6 0.01 -0.00 -0.00 0.02 -0.00 -0.00 -0.03 0.00 0.01 9 1 0.08 -0.02 -0.04 0.24 -0.06 -0.10 -0.36 0.10 0.15 10 1 -0.04 0.12 -0.01 -0.19 0.53 -0.06 0.08 -0.26 0.03 11 1 -0.07 -0.08 0.05 -0.38 -0.46 0.29 -0.05 -0.07 0.04 12 1 0.03 -0.01 -0.01 0.34 -0.09 -0.12 0.49 -0.13 -0.17 13 1 0.01 -0.03 -0.00 -0.02 0.06 -0.01 -0.18 0.44 -0.06 14 8 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 15 6 0.12 0.09 0.07 -0.02 -0.02 -0.01 -0.01 0.00 -0.00 16 6 -0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.02 -0.01 -0.02 17 6 0.00 0.04 -0.04 0.00 -0.01 0.01 0.02 0.02 0.00 18 6 0.01 -0.02 0.05 -0.00 0.00 -0.01 0.00 0.00 0.00 19 6 -0.05 -0.05 -0.02 0.01 0.01 -0.00 0.01 0.00 0.02 20 6 0.01 0.01 0.01 -0.00 0.00 -0.00 -0.01 -0.02 -0.00 21 1 -0.11 -0.14 0.01 0.03 0.04 -0.00 -0.15 -0.17 -0.00 22 1 -0.29 -0.11 -0.32 0.03 0.01 0.03 0.13 0.03 0.17 23 1 -0.01 -0.32 0.42 0.00 0.03 -0.05 0.00 -0.00 0.01 24 1 0.20 0.27 -0.04 -0.02 -0.03 0.01 0.17 0.19 0.01 25 1 -0.22 -0.04 -0.30 0.03 0.01 0.05 -0.15 -0.03 -0.18 26 8 -0.01 -0.04 0.02 0.00 0.01 -0.01 0.00 0.00 -0.00 27 1 -0.03 0.25 -0.30 0.00 -0.04 0.05 0.00 -0.04 0.05 28 1 0.02 0.01 0.03 -0.00 0.00 -0.00 -0.03 -0.02 -0.02 49 50 51 A A A Frequencies -- 1203.0962 1230.3214 1256.1358 Red. masses -- 1.2258 1.3915 2.8811 Frc consts -- 1.0454 1.2410 2.6784 IR Inten -- 8.7465 33.1221 218.3211 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 -0.03 0.01 0.06 -0.14 -0.02 0.06 2 6 0.01 -0.01 -0.00 0.06 -0.02 -0.01 0.21 -0.07 -0.07 3 6 -0.01 0.00 0.00 -0.05 0.06 0.01 -0.15 0.18 0.01 4 6 0.02 -0.03 -0.00 -0.01 0.01 -0.00 -0.02 0.02 -0.00 5 6 -0.03 0.01 0.01 0.01 -0.03 0.00 0.02 -0.07 0.01 6 6 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 7 6 -0.00 0.02 -0.00 0.02 -0.01 -0.01 0.06 -0.01 -0.03 8 6 0.02 -0.00 -0.01 -0.02 0.01 0.01 -0.05 0.01 0.02 9 1 0.20 -0.05 -0.08 -0.04 0.01 0.01 -0.02 0.01 -0.01 10 1 -0.05 0.15 -0.02 0.06 -0.11 0.00 0.15 -0.23 0.00 11 1 0.02 0.03 -0.02 -0.01 -0.01 0.01 -0.04 -0.04 0.03 12 1 -0.26 0.07 0.09 0.12 -0.06 -0.04 0.23 -0.13 -0.07 13 1 0.10 -0.23 0.03 0.02 -0.05 0.01 0.09 -0.26 0.05 14 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.01 0.01 15 6 -0.04 -0.03 -0.03 -0.03 -0.04 -0.10 0.04 -0.04 0.09 16 6 -0.04 -0.01 -0.04 -0.00 -0.01 0.02 -0.02 0.01 -0.04 17 6 0.04 0.03 0.02 0.00 -0.01 0.03 0.01 0.03 -0.01 18 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.02 0.00 -0.01 0.02 19 6 0.04 0.02 0.03 0.03 0.03 0.01 -0.02 -0.01 -0.02 20 6 -0.04 -0.04 -0.00 -0.03 -0.03 0.01 0.02 0.04 -0.01 21 1 -0.24 -0.26 -0.01 0.05 0.00 -0.01 0.06 0.06 -0.02 22 1 0.28 0.08 0.35 0.01 0.02 -0.02 0.05 0.01 0.07 23 1 -0.00 -0.00 0.00 -0.01 -0.05 0.06 0.01 0.07 -0.09 24 1 0.34 0.38 0.03 0.11 0.10 0.03 -0.10 -0.10 -0.02 25 1 -0.24 -0.06 -0.30 0.12 -0.00 0.15 -0.10 -0.02 -0.18 26 8 0.00 0.01 -0.01 -0.01 -0.01 -0.01 0.03 0.01 -0.01 27 1 0.01 -0.07 0.09 -0.04 0.33 -0.41 0.03 -0.28 0.33 28 1 0.04 0.02 -0.01 0.63 0.22 0.37 0.00 0.14 -0.55 52 53 54 A A A Frequencies -- 1315.4553 1328.1902 1333.1204 Red. masses -- 1.6629 4.7021 3.5381 Frc consts -- 1.6953 4.8873 3.7047 IR Inten -- 73.9475 7.4132 18.9006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 0.00 -0.04 -0.04 0.00 0.10 0.09 -0.03 2 6 -0.10 0.05 0.07 -0.04 0.01 0.01 -0.00 -0.01 -0.02 3 6 0.07 -0.04 -0.03 0.17 0.21 -0.13 0.07 0.12 -0.06 4 6 0.01 -0.03 0.01 0.03 -0.15 0.03 0.03 -0.09 0.01 5 6 -0.02 0.03 0.00 -0.17 0.03 0.07 -0.10 0.01 0.04 6 6 0.01 0.01 -0.01 0.09 0.11 -0.07 0.06 0.07 -0.04 7 6 -0.02 -0.02 0.01 0.05 -0.18 0.03 0.04 -0.10 0.01 8 6 0.01 -0.00 -0.00 -0.14 0.02 0.05 -0.10 0.02 0.04 9 1 -0.06 0.01 0.02 -0.17 0.03 0.07 -0.01 0.00 0.01 10 1 -0.07 0.12 -0.00 -0.15 0.37 -0.04 -0.05 0.15 -0.02 11 1 -0.00 -0.00 0.00 -0.09 -0.11 0.07 -0.07 -0.08 0.05 12 1 -0.04 0.03 0.01 0.33 -0.11 -0.11 0.19 -0.07 -0.06 13 1 -0.03 0.06 -0.02 0.06 -0.23 0.04 0.02 -0.06 0.01 14 8 0.02 0.02 -0.03 0.02 -0.03 0.01 0.00 -0.03 0.02 15 6 0.03 -0.06 0.06 0.03 0.12 -0.11 -0.05 -0.13 0.11 16 6 -0.03 0.00 -0.03 0.07 0.02 0.10 -0.09 -0.02 -0.12 17 6 0.03 0.04 -0.01 -0.08 -0.09 -0.01 0.10 0.11 0.01 18 6 -0.00 -0.03 0.04 0.00 0.07 -0.09 -0.01 -0.09 0.11 19 6 -0.03 -0.01 -0.04 0.06 0.00 0.10 -0.08 -0.00 -0.12 20 6 0.03 0.04 -0.01 -0.07 -0.08 0.01 0.08 0.09 -0.00 21 1 0.04 0.03 -0.02 -0.02 -0.03 0.01 -0.04 -0.03 -0.00 22 1 0.06 0.01 0.07 -0.15 -0.05 -0.18 0.15 0.06 0.18 23 1 0.00 0.04 -0.04 -0.01 -0.08 0.10 0.01 0.10 -0.12 24 1 -0.09 -0.10 -0.01 0.10 0.13 -0.00 -0.09 -0.11 0.01 25 1 -0.02 -0.01 -0.05 -0.03 -0.01 -0.03 0.08 0.02 0.12 26 8 0.01 -0.00 -0.00 0.02 0.02 0.00 -0.03 -0.02 0.01 27 1 0.01 -0.08 0.09 0.03 -0.19 0.24 -0.04 0.27 -0.34 28 1 0.77 0.34 -0.40 -0.01 0.01 -0.23 -0.31 -0.15 0.49 55 56 57 A A A Frequencies -- 1358.5348 1361.8973 1403.6661 Red. masses -- 1.4614 1.3574 1.3398 Frc consts -- 1.5892 1.4834 1.5553 IR Inten -- 4.9595 9.5506 9.0083 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.02 -0.03 0.02 -0.07 -0.05 -0.12 2 6 0.03 -0.01 -0.00 0.00 -0.01 -0.00 0.02 0.01 0.00 3 6 -0.04 -0.05 0.03 -0.00 -0.00 0.00 -0.01 0.00 -0.00 4 6 0.06 -0.08 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 5 6 -0.02 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 6 0.06 0.06 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 6 0.03 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 6 -0.10 0.05 0.03 0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 1 0.51 -0.10 -0.20 0.01 -0.00 -0.00 0.00 -0.00 -0.00 10 1 0.14 -0.31 0.03 0.01 -0.01 0.00 0.00 -0.01 0.00 11 1 -0.17 -0.22 0.13 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 1 -0.21 0.07 0.08 -0.01 0.00 0.00 0.00 -0.00 0.00 13 1 -0.19 0.58 -0.09 -0.00 0.00 -0.00 0.00 -0.03 -0.01 14 8 -0.00 0.01 -0.01 0.00 0.01 -0.00 -0.00 -0.01 0.01 15 6 0.00 0.00 -0.00 0.00 0.06 -0.07 0.03 0.01 0.02 16 6 0.00 0.00 0.01 -0.05 -0.03 -0.05 0.00 -0.00 0.01 17 6 -0.01 -0.01 -0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 18 6 0.00 0.00 -0.01 -0.00 -0.05 0.06 -0.00 -0.00 0.00 19 6 0.00 0.00 0.01 -0.00 -0.02 0.01 -0.01 -0.01 -0.01 20 6 -0.00 -0.00 -0.00 0.07 0.06 0.02 0.01 0.01 0.00 21 1 0.01 0.01 -0.00 -0.37 -0.43 0.02 -0.03 -0.04 -0.00 22 1 -0.01 -0.00 -0.01 -0.22 -0.07 -0.27 -0.00 -0.01 0.01 23 1 -0.00 -0.00 0.01 0.01 0.18 -0.23 -0.00 -0.01 0.01 24 1 0.00 0.00 -0.00 0.20 0.22 0.02 -0.04 -0.05 -0.01 25 1 -0.01 -0.00 -0.01 0.33 0.06 0.45 -0.03 -0.01 -0.04 26 8 0.00 0.00 -0.00 0.01 0.01 -0.00 0.01 0.07 -0.00 27 1 0.00 -0.02 0.02 0.01 -0.10 0.12 0.05 -0.34 0.44 28 1 0.04 0.01 -0.02 -0.01 -0.00 -0.11 0.23 -0.09 0.77 58 59 60 A A A Frequencies -- 1480.2511 1481.9735 1524.3069 Red. masses -- 2.1585 2.1637 2.1027 Frc consts -- 2.7866 2.7998 2.8785 IR Inten -- 26.9724 17.0584 1.6846 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 -0.01 -0.02 0.03 0.00 0.00 -0.00 2 6 0.03 -0.02 0.00 0.01 -0.01 -0.00 -0.03 0.03 0.00 3 6 -0.09 -0.10 0.07 -0.03 -0.03 0.02 0.10 -0.08 -0.02 4 6 0.09 -0.01 -0.04 0.03 -0.00 -0.01 -0.00 0.11 -0.03 5 6 -0.11 0.09 0.02 -0.04 0.03 0.01 -0.12 0.00 0.05 6 6 -0.06 -0.08 0.05 -0.02 -0.03 0.02 0.06 -0.08 -0.00 7 6 0.10 -0.09 -0.02 0.03 -0.03 -0.01 -0.01 0.15 -0.03 8 6 -0.02 0.09 -0.02 -0.01 0.03 -0.01 -0.11 -0.02 0.05 9 1 0.12 0.07 -0.08 0.05 0.02 -0.03 0.40 -0.16 -0.12 10 1 -0.07 0.40 -0.08 -0.02 0.13 -0.03 0.21 -0.42 0.03 11 1 0.35 0.42 -0.26 0.12 0.14 -0.09 0.10 -0.05 -0.03 12 1 0.42 -0.03 -0.17 0.14 -0.01 -0.06 0.42 -0.15 -0.14 13 1 0.04 0.17 -0.06 0.02 0.05 -0.02 0.22 -0.44 0.03 14 8 -0.01 0.02 -0.01 -0.00 0.01 -0.01 0.00 -0.00 0.00 15 6 0.00 -0.03 0.04 -0.00 0.09 -0.12 -0.01 -0.00 -0.00 16 6 0.02 0.03 -0.01 -0.05 -0.08 0.02 0.00 -0.00 0.01 17 6 -0.03 -0.03 -0.02 0.10 0.07 0.06 0.00 0.01 -0.00 18 6 -0.00 -0.02 0.03 0.00 0.07 -0.10 -0.00 -0.00 -0.00 19 6 0.03 0.03 0.02 -0.10 -0.08 -0.05 0.00 -0.00 0.01 20 6 -0.02 -0.01 -0.03 0.06 0.02 0.08 0.00 0.01 -0.00 21 1 0.04 0.06 -0.03 -0.10 -0.18 0.09 -0.02 -0.02 -0.00 22 1 -0.06 0.01 -0.11 0.19 -0.02 0.33 -0.02 -0.01 -0.02 23 1 0.01 0.13 -0.16 -0.03 -0.39 0.48 -0.00 -0.00 -0.01 24 1 0.09 0.12 -0.02 -0.25 -0.34 0.07 -0.02 -0.02 -0.00 25 1 -0.01 0.02 -0.05 0.04 -0.06 0.15 -0.02 -0.01 -0.02 26 8 -0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 27 1 -0.00 0.00 -0.01 0.01 -0.04 0.05 0.00 0.00 -0.00 28 1 0.03 0.00 0.03 -0.05 -0.02 -0.10 0.02 0.01 -0.02 61 62 63 A A A Frequencies -- 1528.3102 1611.7560 1617.8909 Red. masses -- 2.1289 5.1236 5.4339 Frc consts -- 2.9297 7.8420 8.3803 IR Inten -- 23.4796 34.2232 0.9809 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 -0.00 -0.00 -0.00 -0.01 -0.03 0.02 2 6 0.00 -0.01 0.00 0.02 -0.08 0.04 0.00 -0.00 -0.01 3 6 -0.01 0.01 0.00 -0.15 -0.16 0.11 -0.01 -0.01 0.01 4 6 0.00 -0.01 0.00 0.04 0.17 -0.07 -0.00 0.01 -0.00 5 6 0.01 0.00 -0.00 -0.19 -0.09 0.11 -0.00 -0.01 0.00 6 6 -0.00 0.00 0.00 0.22 0.22 -0.16 0.01 0.01 -0.01 7 6 0.00 -0.01 0.00 -0.10 -0.12 0.08 -0.00 -0.01 0.00 8 6 0.01 0.00 -0.00 0.20 0.02 -0.09 0.00 0.00 -0.00 9 1 -0.02 0.01 0.01 -0.27 0.14 0.07 -0.00 0.01 0.00 10 1 -0.01 0.03 -0.00 -0.17 0.01 0.07 -0.01 0.01 0.00 11 1 -0.00 0.01 -0.00 -0.29 -0.40 0.23 -0.01 -0.01 0.01 12 1 -0.02 0.01 0.01 0.21 -0.21 -0.03 0.00 -0.01 0.00 13 1 -0.01 0.03 -0.00 0.21 -0.25 -0.02 0.01 -0.02 0.00 14 8 -0.00 0.00 -0.00 -0.00 0.07 -0.03 -0.00 0.00 0.00 15 6 -0.09 -0.08 -0.05 -0.00 -0.01 0.01 0.03 0.19 -0.22 16 6 0.05 -0.02 0.11 0.00 0.00 -0.01 0.05 -0.07 0.18 17 6 0.08 0.12 -0.04 -0.00 -0.01 0.00 0.07 0.17 -0.12 18 6 -0.07 -0.06 -0.04 0.00 0.01 -0.01 -0.02 -0.23 0.28 19 6 0.08 -0.00 0.13 -0.00 -0.01 0.00 -0.03 0.10 -0.19 20 6 0.05 0.09 -0.05 0.01 0.01 -0.00 -0.09 -0.18 0.10 21 1 -0.29 -0.29 -0.06 -0.02 -0.01 -0.00 0.24 0.20 0.11 22 1 -0.31 -0.10 -0.37 -0.00 -0.01 0.00 0.17 0.16 0.06 23 1 -0.09 -0.04 -0.08 0.00 -0.01 0.02 0.02 0.31 -0.40 24 1 -0.32 -0.34 -0.06 0.01 0.01 0.00 -0.18 -0.11 -0.15 25 1 -0.32 -0.11 -0.36 0.00 0.01 -0.00 -0.21 -0.14 -0.15 26 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 0.00 27 1 -0.00 0.02 -0.02 0.00 -0.01 0.01 0.01 -0.03 0.04 28 1 0.02 0.02 0.01 -0.01 -0.01 0.03 -0.06 -0.03 -0.08 64 65 66 A A A Frequencies -- 1630.1120 1637.0620 1695.8570 Red. masses -- 5.3200 5.3182 11.0963 Frc consts -- 8.3291 8.3974 18.8022 IR Inten -- 92.9137 13.9947 407.8127 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 0.01 0.01 0.01 -0.03 0.04 2 6 -0.00 0.09 -0.05 0.00 -0.03 0.01 0.06 0.62 -0.37 3 6 0.09 -0.17 0.01 0.02 -0.01 -0.00 -0.11 -0.06 0.07 4 6 -0.14 0.27 -0.01 -0.02 0.03 0.00 0.07 -0.05 -0.02 5 6 0.20 -0.14 -0.05 0.03 -0.02 -0.01 -0.10 0.03 0.03 6 6 -0.07 0.13 -0.01 -0.01 0.01 0.00 0.05 0.01 -0.03 7 6 0.15 -0.26 0.01 0.02 -0.03 -0.00 -0.06 0.02 0.02 8 6 -0.21 0.15 0.05 -0.03 0.02 0.01 0.12 -0.00 -0.05 9 1 0.31 0.04 -0.14 0.05 -0.00 -0.02 -0.14 0.09 0.05 10 1 -0.08 0.38 -0.07 -0.00 0.04 -0.01 -0.05 0.00 0.02 11 1 -0.15 0.06 0.05 -0.01 0.02 0.00 -0.00 -0.06 0.02 12 1 -0.29 -0.03 0.13 -0.04 0.00 0.02 0.10 -0.02 -0.04 13 1 0.11 -0.42 0.07 0.01 -0.05 0.01 0.01 0.14 -0.04 14 8 -0.01 -0.05 0.03 0.00 0.02 -0.01 -0.04 -0.41 0.24 15 6 0.01 0.01 0.01 -0.14 -0.10 -0.10 -0.04 -0.02 -0.03 16 6 -0.03 -0.01 -0.03 0.21 0.10 0.20 0.02 0.01 0.02 17 6 0.02 0.02 0.01 -0.19 -0.17 -0.08 -0.02 -0.02 -0.00 18 6 -0.01 -0.00 -0.02 0.10 0.06 0.08 0.01 0.01 0.00 19 6 0.02 0.01 0.02 -0.18 -0.09 -0.18 -0.02 -0.01 -0.02 20 6 -0.02 -0.02 -0.01 0.20 0.19 0.07 0.03 0.03 0.01 21 1 0.01 0.03 -0.01 -0.21 -0.30 0.07 -0.04 -0.05 0.01 22 1 -0.02 -0.00 -0.03 0.17 -0.00 0.29 0.02 -0.00 0.03 23 1 -0.01 -0.02 0.01 0.11 0.11 0.04 0.01 0.00 0.01 24 1 -0.02 -0.03 0.01 0.18 0.28 -0.08 0.02 0.03 -0.00 25 1 0.04 0.00 0.05 -0.24 -0.00 -0.38 0.01 -0.00 -0.02 26 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 27 1 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.02 -0.02 28 1 0.04 0.02 -0.05 0.03 0.02 0.01 0.18 0.10 -0.21 67 68 69 A A A Frequencies -- 3025.3599 3163.3223 3168.6986 Red. masses -- 1.0843 1.0858 1.0866 Frc consts -- 5.8473 6.4018 6.4281 IR Inten -- 28.4356 0.7456 0.2593 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 -0.01 0.00 -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 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.04 0.01 6 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.04 0.01 7 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.04 0.01 -0.02 8 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 9 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.14 -0.05 10 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.45 -0.14 0.23 11 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.51 -0.47 -0.09 12 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.06 0.43 -0.14 13 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.02 0.03 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 6 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 -0.00 17 6 -0.00 -0.00 -0.00 -0.01 0.01 -0.04 0.00 -0.00 0.00 18 6 -0.00 0.00 -0.00 0.03 0.02 0.02 0.00 0.00 0.00 19 6 0.00 -0.00 0.00 -0.02 -0.03 0.02 -0.00 -0.00 0.00 20 6 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 21 1 -0.00 0.00 -0.00 0.03 -0.03 0.09 0.00 -0.00 0.00 22 1 0.00 0.00 -0.00 0.20 0.40 -0.23 0.00 0.00 -0.00 23 1 0.00 0.00 0.00 -0.40 -0.29 -0.26 -0.00 -0.00 -0.00 24 1 -0.00 -0.00 -0.00 0.17 -0.15 0.49 -0.00 0.00 -0.00 25 1 -0.00 -0.01 0.00 0.14 0.29 -0.16 -0.00 -0.00 0.00 26 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 27 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 28 1 -0.36 0.92 0.15 -0.00 0.00 0.00 0.00 -0.00 -0.00 70 71 72 A A A Frequencies -- 3169.9306 3178.3975 3178.5866 Red. masses -- 1.0884 1.0924 1.0899 Frc consts -- 6.4436 6.5018 6.4877 IR Inten -- 7.5289 26.9934 13.2870 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 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 -0.00 0.00 0.00 -0.00 5 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.05 0.02 6 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 7 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.02 0.03 8 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 9 1 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.03 -0.24 0.08 10 1 0.00 0.00 -0.00 0.03 0.01 -0.01 0.58 0.18 -0.29 11 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.08 -0.08 -0.01 12 1 -0.00 -0.00 0.00 0.00 0.03 -0.01 0.09 0.63 -0.21 13 1 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.07 -0.02 0.04 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 6 0.02 0.04 -0.02 -0.02 -0.05 0.02 0.00 0.00 -0.00 17 6 0.01 -0.01 0.03 0.01 -0.01 0.03 -0.00 0.00 -0.00 18 6 0.01 0.01 0.01 -0.03 -0.02 -0.02 0.00 0.00 0.00 19 6 -0.02 -0.04 0.02 -0.01 -0.03 0.02 0.00 0.00 -0.00 20 6 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 21 1 0.04 -0.04 0.12 0.04 -0.04 0.11 -0.00 0.00 -0.00 22 1 0.25 0.51 -0.29 0.18 0.36 -0.20 -0.01 -0.02 0.01 23 1 -0.15 -0.11 -0.09 0.35 0.25 0.22 -0.02 -0.01 -0.01 24 1 -0.14 0.13 -0.41 -0.12 0.10 -0.33 0.01 -0.00 0.01 25 1 -0.22 -0.46 0.26 0.25 0.51 -0.29 -0.01 -0.02 0.01 26 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 27 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 28 1 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 73 74 75 A A A Frequencies -- 3187.8786 3188.0087 3197.6724 Red. masses -- 1.0964 1.0942 1.0940 Frc consts -- 6.5648 6.5521 6.5908 IR Inten -- 25.2566 19.3063 13.5101 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 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 0.01 0.00 -0.00 -0.00 -0.00 0.00 5 6 0.00 0.01 -0.00 -0.01 -0.05 0.02 0.00 0.01 -0.00 6 6 -0.01 0.01 0.00 0.04 -0.04 -0.01 -0.01 0.01 0.00 7 6 -0.00 -0.00 0.00 0.02 0.01 -0.01 -0.03 -0.01 0.02 8 6 0.00 0.00 -0.00 -0.01 -0.03 0.01 -0.01 -0.07 0.02 9 1 -0.01 -0.05 0.02 0.05 0.35 -0.12 0.11 0.83 -0.27 10 1 0.04 0.01 -0.02 -0.26 -0.08 0.13 0.35 0.11 -0.18 11 1 0.08 -0.07 -0.01 -0.48 0.45 0.08 0.14 -0.14 -0.02 12 1 -0.01 -0.08 0.03 0.08 0.51 -0.17 -0.02 -0.10 0.03 13 1 0.01 0.00 -0.01 -0.08 -0.03 0.04 0.02 0.01 -0.01 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 6 0.01 0.03 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 6 -0.02 0.02 -0.05 -0.00 0.00 -0.01 0.00 -0.00 0.00 18 6 -0.04 -0.03 -0.03 -0.01 -0.00 -0.00 0.00 0.00 0.00 19 6 -0.01 -0.02 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 21 1 0.05 -0.05 0.15 0.01 -0.01 0.02 -0.00 0.00 -0.00 22 1 0.11 0.22 -0.13 0.02 0.03 -0.02 -0.00 -0.00 0.00 23 1 0.45 0.33 0.29 0.07 0.05 0.04 -0.00 -0.00 -0.00 24 1 0.19 -0.17 0.54 0.03 -0.03 0.08 -0.00 0.00 -0.00 25 1 -0.14 -0.28 0.16 -0.02 -0.04 0.02 0.00 0.00 -0.00 26 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 27 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 28 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 76 77 78 A A A Frequencies -- 3203.8517 3226.9693 3817.9569 Red. masses -- 1.0919 1.0916 1.0671 Frc consts -- 6.6036 6.6974 9.1647 IR Inten -- 5.4584 2.7371 102.4994 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 2 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 -0.07 -0.02 0.04 0.00 0.00 0.00 5 6 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 6 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 9 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 10 1 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 0.00 0.00 11 1 0.00 -0.00 -0.00 -0.02 0.01 0.00 -0.00 0.00 0.00 12 1 -0.00 -0.00 0.00 0.02 0.13 -0.04 0.00 0.00 -0.00 13 1 -0.01 -0.00 0.01 0.84 0.26 -0.44 -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 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 19 6 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.03 0.02 -0.08 -0.00 0.00 -0.00 0.00 0.00 0.00 21 1 0.30 -0.27 0.87 0.00 -0.00 0.01 0.00 0.00 -0.00 22 1 -0.10 -0.19 0.11 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 1 -0.06 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.02 0.02 -0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 25 1 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 26 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.04 -0.04 27 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.53 0.65 0.54 28 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 8 and mass 15.99491 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Molecular mass: 212.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1914.223849 5290.599791 5706.921368 X 0.999999 -0.000190 0.001163 Y 0.000208 0.999879 -0.015568 Z -0.001160 0.015569 0.999878 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04525 0.01637 0.01518 Rotational constants (GHZ): 0.94281 0.34112 0.31624 Zero-point vibrational energy 585534.5 (Joules/Mol) 139.94610 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 33.57 43.69 67.77 146.29 195.22 (Kelvin) 243.39 289.53 355.19 374.55 392.11 534.23 587.19 596.05 600.25 648.58 663.48 725.07 889.96 909.03 913.29 944.11 1003.12 1023.75 1032.10 1046.74 1119.33 1141.25 1233.35 1240.48 1246.82 1355.09 1379.47 1429.69 1434.23 1452.15 1462.68 1463.46 1464.25 1492.67 1506.73 1520.24 1544.31 1589.99 1600.46 1694.09 1697.49 1700.20 1725.08 1730.99 1770.16 1807.30 1892.65 1910.97 1918.06 1954.63 1959.47 2019.56 2129.75 2132.23 2193.14 2198.90 2318.96 2327.78 2345.37 2355.37 2439.96 4352.82 4551.32 4559.05 4560.82 4573.01 4573.28 4586.65 4586.83 4600.74 4609.63 4642.89 5493.19 Zero-point correction= 0.223018 (Hartree/Particle) Thermal correction to Energy= 0.236441 Thermal correction to Enthalpy= 0.237385 Thermal correction to Gibbs Free Energy= 0.180997 Sum of electronic and zero-point Energies= -691.145797 Sum of electronic and thermal Energies= -691.132375 Sum of electronic and thermal Enthalpies= -691.131431 Sum of electronic and thermal Free Energies= -691.187819 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 148.369 52.199 118.678 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.959 Rotational 0.889 2.981 32.425 Vibrational 146.591 46.237 44.295 Vibration 1 0.593 1.985 6.328 Vibration 2 0.594 1.984 5.805 Vibration 3 0.595 1.979 4.935 Vibration 4 0.604 1.948 3.422 Vibration 5 0.614 1.918 2.864 Vibration 6 0.625 1.880 2.445 Vibration 7 0.638 1.838 2.122 Vibration 8 0.661 1.768 1.753 Vibration 9 0.668 1.745 1.660 Vibration 10 0.676 1.724 1.580 Vibration 11 0.743 1.531 1.074 Vibration 12 0.773 1.453 0.933 Vibration 13 0.778 1.439 0.912 Vibration 14 0.780 1.433 0.902 Vibration 15 0.810 1.359 0.793 Vibration 16 0.819 1.336 0.763 Vibration 17 0.859 1.241 0.648 Vibration 18 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.558800D-83 -83.252743 -191.696526 Total V=0 0.213044D+20 19.328469 44.505445 Vib (Bot) 0.169140D-97 -97.771754 -225.127782 Vib (Bot) 1 0.887719D+01 0.948275 2.183485 Vib (Bot) 2 0.681835D+01 0.833680 1.919618 Vib (Bot) 3 0.438990D+01 0.642455 1.479306 Vib (Bot) 4 0.201779D+01 0.304877 0.702005 Vib (Bot) 5 0.150028D+01 0.176173 0.405653 Vib (Bot) 6 0.119164D+01 0.076145 0.175330 Vib (Bot) 7 0.990386D+00 -0.004196 -0.009661 Vib (Bot) 8 0.791742D+00 -0.101416 -0.233519 Vib (Bot) 9 0.745993D+00 -0.127265 -0.293039 Vib (Bot) 10 0.708212D+00 -0.149837 -0.345012 Vib (Bot) 11 0.489874D+00 -0.309916 -0.713607 Vib (Bot) 12 0.434118D+00 -0.362393 -0.834440 Vib (Bot) 13 0.425690D+00 -0.370907 -0.854045 Vib (Bot) 14 0.421781D+00 -0.374913 -0.863269 Vib (Bot) 15 0.380172D+00 -0.420020 -0.967131 Vib (Bot) 16 0.368494D+00 -0.433570 -0.998331 Vib (Bot) 17 0.324983D+00 -0.488140 -1.123983 Vib (Bot) 18 0.236784D+00 -0.625647 -1.440606 Vib (V=0) 0.644850D+05 4.809459 11.074188 Vib (V=0) 1 0.939126D+01 0.972724 2.239779 Vib (V=0) 2 0.733666D+01 0.865499 1.992884 Vib (V=0) 3 0.491828D+01 0.691813 1.592959 Vib (V=0) 4 0.257882D+01 0.411421 0.947332 Vib (V=0) 5 0.208141D+01 0.318357 0.733044 Vib (V=0) 6 0.179229D+01 0.253407 0.583492 Vib (V=0) 7 0.160944D+01 0.206676 0.475888 Vib (V=0) 8 0.143641D+01 0.157277 0.362144 Vib (V=0) 9 0.139806D+01 0.145525 0.335083 Vib (V=0) 10 0.136693D+01 0.135746 0.312566 Vib (V=0) 11 0.119998D+01 0.079175 0.182308 Vib (V=0) 12 0.116216D+01 0.065267 0.150282 Vib (V=0) 13 0.115667D+01 0.063208 0.145543 Vib (V=0) 14 0.115414D+01 0.062259 0.143356 Vib (V=0) 15 0.112812D+01 0.052354 0.120550 Vib (V=0) 16 0.112112D+01 0.049651 0.114327 Vib (V=0) 17 0.109633D+01 0.039943 0.091972 Vib (V=0) 18 0.105323D+01 0.022524 0.051865 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.121399D+09 8.084215 18.614593 Rotational 0.272142D+07 6.434795 14.816664 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016882 0.000009845 0.000001396 2 6 0.000009484 -0.000004090 -0.000002034 3 6 0.000005367 -0.000001140 -0.000009954 4 6 -0.000005557 0.000007049 -0.000006239 5 6 0.000004325 -0.000000598 0.000014808 6 6 0.000012942 -0.000005738 -0.000012718 7 6 -0.000014860 0.000005614 -0.000002108 8 6 0.000010922 -0.000002877 0.000015635 9 1 0.000001997 0.000000966 -0.000002544 10 1 0.000004490 -0.000001856 0.000000368 11 1 0.000000292 0.000000679 0.000000331 12 1 0.000000077 -0.000000224 -0.000003841 13 1 0.000001390 -0.000004794 0.000004660 14 8 -0.000004963 0.000003633 -0.000001616 15 6 -0.000001466 0.000000381 0.000003217 16 6 -0.000001429 0.000000095 0.000001218 17 6 -0.000001188 -0.000000479 0.000000750 18 6 -0.000000281 -0.000002640 -0.000000093 19 6 -0.000000470 0.000001108 -0.000000896 20 6 0.000000346 0.000000263 -0.000002678 21 1 -0.000002617 -0.000001239 0.000001416 22 1 -0.000001646 -0.000000489 -0.000000811 23 1 -0.000001424 -0.000000288 -0.000000864 24 1 0.000000806 0.000000133 0.000000247 25 1 0.000000795 0.000000565 0.000001158 26 8 0.000001969 -0.000003177 0.000005310 27 1 -0.000002747 0.000003069 -0.000003239 28 1 0.000000327 -0.000003771 -0.000000881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016882 RMS 0.000005175 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010127 RMS 0.000002847 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 --- 0.00123 0.00182 0.00278 0.00870 0.01461 Eigenvalues --- 0.01645 0.01697 0.01731 0.01757 0.01772 Eigenvalues --- 0.02091 0.02164 0.02323 0.02355 0.02457 Eigenvalues --- 0.02491 0.02664 0.02707 0.02833 0.02852 Eigenvalues --- 0.02865 0.02916 0.03655 0.06000 0.06589 Eigenvalues --- 0.07050 0.10796 0.10817 0.11293 0.11369 Eigenvalues --- 0.11797 0.11878 0.12353 0.12412 0.12729 Eigenvalues --- 0.12768 0.15798 0.16253 0.17235 0.18248 Eigenvalues --- 0.18759 0.19178 0.19340 0.19561 0.19613 Eigenvalues --- 0.19934 0.20507 0.22691 0.25027 0.27402 Eigenvalues --- 0.28250 0.30004 0.31602 0.33394 0.34026 Eigenvalues --- 0.35363 0.35501 0.35590 0.35608 0.35676 Eigenvalues --- 0.35789 0.35825 0.36358 0.36609 0.37069 Eigenvalues --- 0.38609 0.40664 0.40949 0.41359 0.42149 Eigenvalues --- 0.45164 0.45659 0.45712 0.45834 0.50122 Eigenvalues --- 0.50150 0.52406 0.77703 Angle between quadratic step and forces= 77.11 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033975 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92476 -0.00000 0.00000 -0.00003 -0.00003 2.92472 R2 2.87767 -0.00000 0.00000 -0.00000 -0.00000 2.87767 R3 2.68572 0.00000 0.00000 0.00003 0.00003 2.68575 R4 2.06845 -0.00000 0.00000 -0.00001 -0.00001 2.06844 R5 2.81655 0.00001 0.00000 0.00003 0.00003 2.81658 R6 2.30665 0.00000 0.00000 0.00001 0.00001 2.30666 R7 2.64625 -0.00000 0.00000 -0.00002 -0.00002 2.64623 R8 2.64899 0.00001 0.00000 0.00003 0.00003 2.64902 R9 2.62665 0.00001 0.00000 0.00003 0.00003 2.62668 R10 2.03972 -0.00000 0.00000 -0.00001 -0.00001 2.03971 R11 2.63024 -0.00001 0.00000 -0.00003 -0.00003 2.63021 R12 2.04679 0.00000 0.00000 0.00000 0.00000 2.04680 R13 2.63465 0.00001 0.00000 0.00003 0.00003 2.63468 R14 2.04750 -0.00000 0.00000 -0.00000 -0.00000 2.04750 R15 2.62026 -0.00001 0.00000 -0.00003 -0.00003 2.62023 R16 2.04693 0.00000 0.00000 -0.00000 -0.00000 2.04693 R17 2.04499 -0.00000 0.00000 -0.00000 -0.00000 2.04498 R18 2.64140 -0.00000 0.00000 -0.00000 -0.00000 2.64140 R19 2.63477 0.00000 0.00000 0.00000 0.00000 2.63478 R20 2.62672 -0.00000 0.00000 0.00000 0.00000 2.62672 R21 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 R22 2.63226 0.00000 0.00000 0.00000 0.00000 2.63226 R23 2.04754 -0.00000 0.00000 -0.00000 -0.00000 2.04754 R24 2.62778 -0.00000 0.00000 -0.00000 -0.00000 2.62778 R25 2.04731 0.00000 0.00000 0.00000 0.00000 2.04731 R26 2.63298 0.00000 0.00000 -0.00000 -0.00000 2.63297 R27 2.04787 -0.00000 0.00000 -0.00000 -0.00000 2.04787 R28 2.04333 0.00000 0.00000 0.00000 0.00000 2.04333 R29 1.82275 -0.00000 0.00000 -0.00001 -0.00001 1.82274 A1 1.94251 -0.00001 0.00000 -0.00002 -0.00002 1.94249 A2 1.97518 -0.00000 0.00000 -0.00009 -0.00009 1.97509 A3 1.81884 0.00000 0.00000 0.00007 0.00007 1.81891 A4 1.91698 0.00000 0.00000 0.00002 0.00002 1.91700 A5 1.88828 0.00000 0.00000 0.00004 0.00004 1.88832 A6 1.91804 -0.00000 0.00000 -0.00003 -0.00003 1.91801 A7 2.12204 0.00001 0.00000 0.00001 0.00001 2.12205 A8 2.04887 -0.00001 0.00000 -0.00001 -0.00001 2.04886 A9 2.11227 0.00000 0.00000 -0.00000 -0.00000 2.11227 A10 2.14744 0.00001 0.00000 0.00005 0.00005 2.14749 A11 2.05736 -0.00000 0.00000 -0.00002 -0.00002 2.05734 A12 2.07808 -0.00001 0.00000 -0.00002 -0.00002 2.07806 A13 2.09837 0.00000 0.00000 0.00000 0.00000 2.09838 A14 2.09980 0.00000 0.00000 0.00004 0.00004 2.09983 A15 2.08500 -0.00000 0.00000 -0.00004 -0.00004 2.08496 A16 2.09809 0.00000 0.00000 0.00001 0.00001 2.09810 A17 2.08944 -0.00000 0.00000 -0.00003 -0.00003 2.08940 A18 2.09565 0.00000 0.00000 0.00003 0.00003 2.09568 A19 2.09402 -0.00000 0.00000 -0.00001 -0.00001 2.09401 A20 2.09453 0.00000 0.00000 0.00003 0.00003 2.09456 A21 2.09464 -0.00000 0.00000 -0.00002 -0.00002 2.09462 A22 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A23 2.09640 -0.00000 0.00000 -0.00003 -0.00003 2.09637 A24 2.09385 0.00000 0.00000 0.00003 0.00003 2.09388 A25 2.10477 0.00000 0.00000 0.00002 0.00002 2.10479 A26 2.07412 -0.00001 0.00000 -0.00004 -0.00004 2.07408 A27 2.10429 0.00000 0.00000 0.00002 0.00002 2.10432 A28 2.08776 0.00000 0.00000 0.00001 0.00001 2.08778 A29 2.11737 -0.00000 0.00000 -0.00002 -0.00002 2.11735 A30 2.07775 0.00000 0.00000 0.00000 0.00000 2.07775 A31 2.10372 -0.00000 0.00000 -0.00001 -0.00001 2.10371 A32 2.09247 0.00000 0.00000 0.00001 0.00001 2.09248 A33 2.08700 0.00000 0.00000 -0.00000 -0.00000 2.08699 A34 2.09805 0.00000 0.00000 0.00000 0.00000 2.09805 A35 2.08825 0.00000 0.00000 0.00000 0.00000 2.08825 A36 2.09689 -0.00000 0.00000 -0.00001 -0.00001 2.09688 A37 2.08535 0.00000 0.00000 0.00001 0.00001 2.08536 A38 2.09837 -0.00000 0.00000 -0.00001 -0.00001 2.09837 A39 2.09945 -0.00000 0.00000 0.00000 0.00000 2.09946 A40 2.10121 -0.00000 0.00000 -0.00001 -0.00001 2.10120 A41 2.09592 0.00000 0.00000 0.00000 0.00000 2.09592 A42 2.08605 0.00000 0.00000 0.00001 0.00001 2.08605 A43 2.10028 0.00000 0.00000 0.00000 0.00000 2.10028 A44 2.08868 -0.00000 0.00000 -0.00003 -0.00003 2.08865 A45 2.09421 0.00000 0.00000 0.00002 0.00002 2.09423 A46 1.89508 -0.00000 0.00000 -0.00004 -0.00004 1.89504 D1 -1.42963 0.00000 0.00000 0.00025 0.00025 -1.42938 D2 1.71112 0.00000 0.00000 0.00021 0.00021 1.71133 D3 0.73914 0.00000 0.00000 0.00020 0.00020 0.73934 D4 -2.40329 -0.00000 0.00000 0.00015 0.00015 -2.40314 D5 2.82229 0.00000 0.00000 0.00017 0.00017 2.82246 D6 -0.32014 -0.00000 0.00000 0.00012 0.00012 -0.32002 D7 -0.92376 -0.00000 0.00000 0.00022 0.00022 -0.92354 D8 2.24475 -0.00000 0.00000 0.00019 0.00019 2.24494 D9 -3.12504 0.00000 0.00000 0.00033 0.00033 -3.12472 D10 0.04346 0.00000 0.00000 0.00030 0.00030 0.04377 D11 1.06452 0.00000 0.00000 0.00032 0.00032 1.06484 D12 -2.05015 0.00000 0.00000 0.00030 0.00030 -2.04986 D13 1.19613 0.00001 0.00000 0.00109 0.00109 1.19722 D14 -2.90443 -0.00000 0.00000 0.00102 0.00102 -2.90342 D15 -0.82902 0.00000 0.00000 0.00107 0.00107 -0.82796 D16 0.25049 0.00000 0.00000 -0.00014 -0.00014 0.25035 D17 -2.91780 -0.00000 0.00000 -0.00015 -0.00015 -2.91795 D18 -2.89023 0.00000 0.00000 -0.00009 -0.00009 -2.89032 D19 0.22466 0.00000 0.00000 -0.00010 -0.00010 0.22456 D20 3.10568 -0.00000 0.00000 -0.00003 -0.00003 3.10564 D21 -0.03186 -0.00000 0.00000 -0.00012 -0.00012 -0.03198 D22 -0.00891 -0.00000 0.00000 -0.00002 -0.00002 -0.00894 D23 3.13673 -0.00000 0.00000 -0.00011 -0.00011 3.13663 D24 -3.11947 0.00000 0.00000 0.00002 0.00002 -3.11946 D25 0.02526 0.00000 0.00000 0.00001 0.00001 0.02526 D26 -0.00349 -0.00000 0.00000 0.00001 0.00001 -0.00348 D27 3.14124 -0.00000 0.00000 -0.00000 -0.00000 3.14124 D28 0.01428 0.00000 0.00000 0.00002 0.00002 0.01430 D29 -3.13110 0.00000 0.00000 0.00001 0.00001 -3.13109 D30 -3.13134 0.00000 0.00000 0.00010 0.00010 -3.13123 D31 0.00647 0.00000 0.00000 0.00009 0.00009 0.00656 D32 -0.00720 -0.00000 0.00000 -0.00000 -0.00000 -0.00720 D33 3.13336 0.00000 0.00000 0.00001 0.00001 3.13337 D34 3.13820 0.00000 0.00000 0.00001 0.00001 3.13821 D35 -0.00444 0.00000 0.00000 0.00002 0.00002 -0.00441 D36 -0.00519 0.00000 0.00000 -0.00001 -0.00001 -0.00521 D37 3.13850 -0.00000 0.00000 -0.00004 -0.00004 3.13846 D38 3.13744 -0.00000 0.00000 -0.00003 -0.00003 3.13741 D39 -0.00206 -0.00000 0.00000 -0.00005 -0.00005 -0.00210 D40 0.01053 0.00000 0.00000 0.00001 0.00001 0.01054 D41 -3.13425 0.00000 0.00000 0.00002 0.00002 -3.13423 D42 -3.13315 0.00000 0.00000 0.00003 0.00003 -3.13312 D43 0.00525 0.00000 0.00000 0.00004 0.00004 0.00529 D44 -3.12057 -0.00000 0.00000 -0.00001 -0.00001 -3.12058 D45 0.01758 -0.00000 0.00000 0.00000 0.00000 0.01758 D46 -0.00528 0.00000 0.00000 0.00001 0.00001 -0.00527 D47 3.13287 0.00000 0.00000 0.00002 0.00002 3.13289 D48 3.11949 0.00000 0.00000 0.00002 0.00002 3.11951 D49 -0.01544 0.00000 0.00000 -0.00000 -0.00000 -0.01544 D50 0.00466 0.00000 0.00000 -0.00000 -0.00000 0.00466 D51 -3.13027 -0.00000 0.00000 -0.00003 -0.00003 -3.13029 D52 0.00163 -0.00000 0.00000 -0.00001 -0.00001 0.00162 D53 3.14105 0.00000 0.00000 0.00001 0.00001 3.14106 D54 -3.13653 -0.00000 0.00000 -0.00002 -0.00002 -3.13656 D55 0.00289 -0.00000 0.00000 -0.00000 -0.00000 0.00288 D56 0.00269 -0.00000 0.00000 -0.00000 -0.00000 0.00269 D57 3.14138 -0.00000 0.00000 0.00000 0.00000 3.14138 D58 -3.13672 -0.00000 0.00000 -0.00002 -0.00002 -3.13674 D59 0.00197 -0.00000 0.00000 -0.00002 -0.00002 0.00195 D60 -0.00331 0.00000 0.00000 0.00001 0.00001 -0.00330 D61 3.13634 0.00000 0.00000 0.00002 0.00002 3.13635 D62 3.14119 0.00000 0.00000 0.00001 0.00001 3.14120 D63 -0.00235 0.00000 0.00000 0.00001 0.00001 -0.00234 D64 -0.00039 -0.00000 0.00000 -0.00001 -0.00001 -0.00040 D65 3.13451 0.00000 0.00000 0.00002 0.00002 3.13453 D66 -3.14005 -0.00000 0.00000 -0.00001 -0.00001 -3.14006 D67 -0.00515 0.00000 0.00000 0.00001 0.00001 -0.00513 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001708 0.001800 YES RMS Displacement 0.000340 0.001200 YES Predicted change in Energy=-7.756008D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5477 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5228 -DE/DX = 0.0 ! ! R3 R(1,26) 1.4212 -DE/DX = 0.0 ! ! R4 R(1,28) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4905 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2206 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4003 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4018 -DE/DX = 0.0 ! ! R9 R(4,5) 1.39 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0794 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3919 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0831 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3942 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0835 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3866 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0822 -DE/DX = 0.0 ! ! R18 R(15,16) 1.3978 -DE/DX = 0.0 ! ! R19 R(15,20) 1.3943 -DE/DX = 0.0 ! ! R20 R(16,17) 1.39 -DE/DX = 0.0 ! ! R21 R(16,25) 1.0837 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3929 -DE/DX = 0.0 ! ! R23 R(17,24) 1.0835 -DE/DX = 0.0 ! ! R24 R(18,19) 1.3906 -DE/DX = 0.0 ! ! R25 R(18,23) 1.0834 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3933 -DE/DX = 0.0 ! ! R27 R(19,22) 1.0837 -DE/DX = 0.0 ! ! R28 R(20,21) 1.0813 -DE/DX = 0.0 ! ! R29 R(26,27) 0.9646 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.2976 -DE/DX = 0.0 ! ! A2 A(2,1,26) 113.1694 -DE/DX = 0.0 ! ! A3 A(2,1,28) 104.2118 -DE/DX = 0.0 ! ! A4 A(15,1,26) 109.8349 -DE/DX = 0.0 ! ! A5 A(15,1,28) 108.1904 -DE/DX = 0.0 ! ! A6 A(26,1,28) 109.8954 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.5839 -DE/DX = 0.0 ! ! A8 A(1,2,14) 117.3917 -DE/DX = 0.0 ! ! A9 A(3,2,14) 121.0244 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.0392 -DE/DX = 0.0 ! ! A11 A(2,3,8) 117.8782 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.0653 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.228 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.3096 -DE/DX = 0.0 ! ! A15 A(5,4,13) 119.4619 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.2117 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.716 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.072 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.9784 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.0076 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.014 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.9165 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.1147 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.9687 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.5942 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.8384 -DE/DX = 0.0 ! ! A27 A(7,8,9) 120.5672 -DE/DX = 0.0 ! ! A28 A(1,15,16) 119.62 -DE/DX = 0.0 ! ! A29 A(1,15,20) 121.3164 -DE/DX = 0.0 ! ! A30 A(16,15,20) 119.046 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.5341 -DE/DX = 0.0 ! ! A32 A(15,16,25) 119.8895 -DE/DX = 0.0 ! ! A33 A(17,16,25) 119.576 -DE/DX = 0.0 ! ! A34 A(16,17,18) 120.2093 -DE/DX = 0.0 ! ! A35 A(16,17,24) 119.6477 -DE/DX = 0.0 ! ! A36 A(18,17,24) 120.1429 -DE/DX = 0.0 ! ! A37 A(17,18,19) 119.482 -DE/DX = 0.0 ! ! A38 A(17,18,23) 120.2279 -DE/DX = 0.0 ! ! A39 A(19,18,23) 120.2899 -DE/DX = 0.0 ! ! A40 A(18,19,20) 120.3906 -DE/DX = 0.0 ! ! A41 A(18,19,22) 120.0875 -DE/DX = 0.0 ! ! A42 A(20,19,22) 119.5218 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.3371 -DE/DX = 0.0 ! ! A44 A(15,20,21) 119.6724 -DE/DX = 0.0 ! ! A45 A(19,20,21) 119.9894 -DE/DX = 0.0 ! ! A46 A(1,26,27) 108.5799 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -81.9118 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 98.0401 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) 42.3496 -DE/DX = 0.0 ! ! D4 D(26,1,2,14) -137.6985 -DE/DX = 0.0 ! ! D5 D(28,1,2,3) 161.7054 -DE/DX = 0.0 ! ! D6 D(28,1,2,14) -18.3427 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -52.9274 -DE/DX = 0.0 ! ! D8 D(2,1,15,20) 128.6148 -DE/DX = 0.0 ! ! D9 D(26,1,15,16) -179.0519 -DE/DX = 0.0 ! ! D10 D(26,1,15,20) 2.4903 -DE/DX = 0.0 ! ! D11 D(28,1,15,16) 60.9928 -DE/DX = 0.0 ! ! D12 D(28,1,15,20) -117.4651 -DE/DX = 0.0 ! ! D13 D(2,1,26,27) 68.533 -DE/DX = 0.0 ! ! D14 D(15,1,26,27) -166.4117 -DE/DX = 0.0 ! ! D15 D(28,1,26,27) -47.4994 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 14.352 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -167.1778 -DE/DX = 0.0 ! ! D18 D(14,2,3,4) -165.5981 -DE/DX = 0.0 ! ! D19 D(14,2,3,8) 12.8721 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 177.9421 -DE/DX = 0.0 ! ! D21 D(2,3,4,13) -1.8255 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -0.5108 -DE/DX = 0.0 ! ! D23 D(8,3,4,13) 179.7217 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) -178.7327 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) 1.4471 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) -0.2 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) 179.9799 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 0.8181 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) -179.3989 -DE/DX = 0.0 ! ! D30 D(13,4,5,6) -179.4124 -DE/DX = 0.0 ! ! D31 D(13,4,5,12) 0.3707 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -0.4123 -DE/DX = 0.0 ! ! D33 D(4,5,6,11) 179.5282 -DE/DX = 0.0 ! ! D34 D(12,5,6,7) 179.8055 -DE/DX = 0.0 ! ! D35 D(12,5,6,11) -0.2541 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) -0.2975 -DE/DX = 0.0 ! ! D37 D(5,6,7,10) 179.8226 -DE/DX = 0.0 ! ! D38 D(11,6,7,8) 179.7621 -DE/DX = 0.0 ! ! D39 D(11,6,7,10) -0.1178 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 0.6034 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) -179.5795 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -179.5165 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 0.3005 -DE/DX = 0.0 ! ! D44 D(1,15,16,17) -178.7955 -DE/DX = 0.0 ! ! D45 D(1,15,16,25) 1.0072 -DE/DX = 0.0 ! ! D46 D(20,15,16,17) -0.3026 -DE/DX = 0.0 ! ! D47 D(20,15,16,25) 179.5002 -DE/DX = 0.0 ! ! D48 D(1,15,20,19) 178.7334 -DE/DX = 0.0 ! ! D49 D(1,15,20,21) -0.8846 -DE/DX = 0.0 ! ! D50 D(16,15,20,19) 0.2669 -DE/DX = 0.0 ! ! D51 D(16,15,20,21) -179.3511 -DE/DX = 0.0 ! ! D52 D(15,16,17,18) 0.0932 -DE/DX = 0.0 ! ! D53 D(15,16,17,24) 179.9687 -DE/DX = 0.0 ! ! D54 D(25,16,17,18) -179.7102 -DE/DX = 0.0 ! ! D55 D(25,16,17,24) 0.1654 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) 0.1542 -DE/DX = 0.0 ! ! D57 D(16,17,18,23) 179.9878 -DE/DX = 0.0 ! ! D58 D(24,17,18,19) -179.7208 -DE/DX = 0.0 ! ! D59 D(24,17,18,23) 0.1128 -DE/DX = 0.0 ! ! D60 D(17,18,19,20) -0.1896 -DE/DX = 0.0 ! ! D61 D(17,18,19,22) 179.699 -DE/DX = 0.0 ! ! D62 D(23,18,19,20) 179.9769 -DE/DX = 0.0 ! ! D63 D(23,18,19,22) -0.1345 -DE/DX = 0.0 ! ! D64 D(18,19,20,15) -0.0224 -DE/DX = 0.0 ! ! D65 D(18,19,20,21) 179.5943 -DE/DX = 0.0 ! ! D66 D(22,19,20,15) -179.9116 -DE/DX = 0.0 ! ! D67 D(22,19,20,21) -0.2948 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.107388D+01 0.272953D+01 0.910474D+01 x 0.877350D+00 0.223000D+01 0.743848D+01 y -0.605533D+00 -0.153911D+01 -0.513393D+01 z 0.129636D+00 0.329503D+00 0.109910D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.229303D+03 0.339792D+02 0.378070D+02 aniso 0.698218D+02 0.103465D+02 0.115121D+02 xx 0.240736D+03 0.356734D+02 0.396921D+02 yx -0.198665D+02 -0.294392D+01 -0.327555D+01 yy 0.198958D+03 0.294826D+02 0.328038D+02 zx -0.130306D+02 -0.193093D+01 -0.214845D+01 zy -0.188674D+02 -0.279586D+01 -0.311081D+01 zz 0.248214D+03 0.367816D+02 0.409250D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.22575012 0.29265262 0.46627636 6 -1.85880504 2.34088511 0.34978361 6 -2.59775106 3.82477931 2.62683742 6 -1.14585497 3.89297124 4.83816730 6 -1.89869058 5.37887325 6.86908359 6 -4.11779980 6.78402178 6.73018403 6 -5.58430840 6.71598957 4.54246578 6 -4.82284315 5.25688729 2.50360718 1 -5.93920068 5.19955103 0.79117525 1 -7.31484844 7.80361400 4.43186650 1 -4.70623034 7.92888593 8.32244489 1 -0.75412722 5.43426956 8.56504076 1 0.56974005 2.79851698 4.97735784 8 -2.88067557 2.70043828 -1.68667180 6 2.84940593 1.45961283 0.27759414 6 3.41423289 3.08499287 -1.72642768 6 5.81153607 4.13292295 -1.95977309 6 7.68121165 3.56857444 -0.19494166 6 7.13178931 1.94493620 1.79683625 6 4.72948061 0.89378185 2.03463127 1 4.31921829 -0.37701863 3.58122146 1 8.57507726 1.48590516 3.17524007 1 9.55000547 4.38473225 -0.37647522 1 6.22003165 5.38878825 -3.52449549 1 1.97687854 3.53024883 -3.11549805 8 0.07007070 -1.24996736 2.65926445 1 -1.42955883 -2.27920340 2.54007628 1 -0.09404801 -0.85415449 -1.22518716 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.107388D+01 0.272953D+01 0.910474D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.107388D+01 0.272953D+01 0.910474D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.229303D+03 0.339792D+02 0.378070D+02 aniso 0.698218D+02 0.103465D+02 0.115121D+02 xx 0.253347D+03 0.375421D+02 0.417712D+02 yx -0.167852D+02 -0.248730D+01 -0.276750D+01 yy 0.188698D+03 0.279622D+02 0.311121D+02 zx 0.523799D+01 0.776190D+00 0.863628D+00 zy 0.807984D+01 0.119731D+01 0.133219D+01 zz 0.245864D+03 0.364333D+02 0.405376D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-311+G(2d,p)\C14H12O2\BESSELMAN\23-J ul-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C14H12O2 benzoin G (PCM=ethanol)\\0,1\C,0.3135581607,0 .0209028316,0.0195114551\C,0.2626120299,0.3786012425,1.5244617837\C,1. 411694087,0.1008805926,2.4321709657\C,2.6932801711,-0.2172887099,1.966 0785431\C,3.7334131352,-0.4238248025,2.8646682443\C,3.5040985164,-0.33 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YOU KNOW YOU'VE SPOKEN TOO LONG WHEN THE AUDIENCE STOPS LOOKING AT THEIR WATCHES AND STARTS SHAKING THEM. Job cpu time: 0 days 10 hours 3 minutes 14.9 seconds. Elapsed time: 0 days 0 hours 50 minutes 20.0 seconds. File lengths (MBytes): RWF= 662 Int= 0 D2E= 0 Chk= 31 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 23 07:27:14 2021.