Gaussian 09 GINC-KIMIK2122 CBGUSER 000114658 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 268.20439999999985 0 1 AuxInfo=1/0/N:18,19,10,11,8,9,14,15,16,17,12,13,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:39SOOO1O1NNCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;s2s8;s3s9;s2s4;s3s5;s12;s13;s6s14;s7s15;s16;s17;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s18;s18;s18;s19;s19;s19;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25598.inp" -scrdir="/scratch/" chk=000114658.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000114658 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 15 15 16 17 18 18 18 19 19 19 8 9 10 12 11 13 12 13 16 36 37 17 38 39 10 20 21 11 22 23 24 25 26 27 14 15 16 28 17 29 18 19 30 31 32 33 34 35 1.8191 1.8069 1.4316 1.361 1.4214 1.3655 1.2203 1.2202 1.3676 1.0126 1.012 1.3675 1.0125 1.0121 1.5207 1.0942 1.0952 1.5205 1.0943 1.0941 1.0966 1.0958 1.0967 1.0973 1.4837 1.4836 1.3461 1.0869 1.3462 1.0867 1.5077 1.5077 1.0952 1.0967 1.0951 1.0951 1.0967 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 8 10 11 16 16 36 17 17 38 1 1 1 10 10 20 1 1 1 11 11 22 2 2 2 8 8 24 3 3 3 9 9 26 2 2 4 3 3 5 12 12 16 13 13 17 6 6 14 7 7 15 16 16 16 30 30 31 17 17 17 33 33 34 1 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 9 12 13 36 37 37 38 39 39 10 20 21 20 21 21 11 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 4 14 14 5 15 15 16 28 28 17 29 29 14 18 18 15 19 19 30 31 32 31 32 32 33 34 35 34 35 35 98.2395 115.4709 115.8567 119.6114 120.451 119.9297 119.6165 120.4464 119.929 111.4125 110.3563 106.4537 111.3394 109.2728 107.8149 111.4084 109.6 108.5576 109.5875 108.8033 108.8355 110.0604 108.6144 109.7997 108.7054 111.4093 108.1817 110.0702 109.1335 109.8151 108.9712 110.4353 108.3782 126.7534 107.4772 125.7694 126.3677 107.8544 125.7778 123.4267 116.6964 119.8514 123.4284 116.6531 119.8922 126.2191 114.6517 119.1292 126.221 114.6566 119.1224 110.7737 111.2279 112.1678 106.9944 109.9151 105.514 110.7761 111.226 112.1654 106.9903 109.9185 105.5164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 9 9 9 8 8 8 12 12 12 10 10 13 13 13 11 11 36 36 37 37 38 38 39 39 1 1 1 20 20 20 21 21 21 1 1 1 22 22 22 23 23 23 2 2 4 4 3 3 5 5 12 12 28 28 13 13 29 29 6 6 6 14 14 14 7 7 7 15 15 15 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 8 8 8 9 9 9 10 10 10 12 12 11 11 11 13 13 16 16 16 16 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 10 20 21 11 22 23 8 24 25 4 14 9 26 27 5 15 14 18 14 18 15 19 15 19 2 24 25 2 24 25 2 24 25 3 26 27 3 26 27 3 26 27 16 28 16 28 17 29 17 29 6 18 6 18 7 19 7 19 30 31 32 30 31 32 33 34 35 33 34 35 79.9971 -44.2252 -160.9582 -179.9999 58.5438 -60.2102 179.9975 61.0994 -57.013 0.0041 -179.918 179.9995 60.4546 -58.2135 -0.0034 -179.9175 -0.0932 179.8609 -179.0652 0.8889 -0.1072 179.8669 -179.0695 0.9046 59.7821 178.6246 -62.2579 -176.5518 -57.7094 61.4082 -57.5676 61.2748 -179.6077 59.7846 179.4281 -61.633 -178.7518 -59.1083 59.8306 -59.8596 59.7839 178.7228 149.9162 -28.2427 -30.0069 151.8342 149.9257 -28.2046 -29.989 151.8806 179.9604 0.0082 -1.936 178.1117 179.9627 -0.0104 -1.9648 178.0622 -103.7004 15.1616 133.0733 76.2572 -164.8807 -46.9691 -103.7101 15.1473 133.0591 76.266 -164.8766 -46.9648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 181 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 62586 LenC2= 10113 LenP2D= 30432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.90D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00204 0.00429 0.00467 0.00639 0.00771 0.00803 0.01008 0.01038 0.01815 0.01821 0.01905 0.01992 0.01999 0.02017 0.02098 0.02134 0.02195 0.02252 0.02595 0.02800 0.02954 0.04820 0.04995 0.05416 0.05528 0.05617 0.05691 0.05902 0.06215 0.06587 0.06818 0.07049 0.07239 0.07346 0.07411 0.11194 0.11232 0.11644 0.11766 0.13445 0.13543 0.13980 0.14042 0.15550 0.15778 0.15952 0.15986 0.15998 0.16004 0.16009 0.16033 0.16046 0.16079 0.16160 0.16245 0.20472 0.21510 0.22082 0.22207 0.23265 0.23600 0.23966 0.24487 0.24801 0.24991 0.25050 0.25149 0.25223 0.25760 0.26430 0.27963 0.29324 0.30522 0.31393 0.32218 0.32678 0.33209 0.33841 0.33873 0.34043 0.34053 0.34090 0.34164 0.34188 0.34216 0.34234 0.34272 0.34326 0.34430 0.34522 0.34737 0.35164 0.35368 0.36371 0.39362 0.39487 0.42276 0.44790 0.45556 0.45612 0.45638 0.45663 0.50261 0.51659 0.51892 0.54230 0.60979 0.63150 0.88320 0.95085 RFO step: Lambda=-2.36153504D-08. 1 2 3 0.00140497 0.00000135 0.00000000 0.00000091 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3.56811 3.59203 2.78930 2.69227 2.80018 2.68145 2.39338 2.39419 2.62064 1.92370 1.92103 2.62191 1.92359 1.92092 2.89866 2.09093 2.08511 2.87666 2.08961 2.08203 2.08980 2.08707 2.09267 2.08882 2.74452 2.74885 2.62032 2.07039 2.61943 2.07077 2.86308 2.86355 2.09162 2.09143 2.07638 2.09178 2.09163 2.07704 1.73258 2.03362 2.01154 2.11250 2.10554 2.06513 2.11161 2.10539 2.06609 2.00762 1.89979 1.82244 1.90839 1.92663 1.89487 1.93614 1.87430 1.88549 1.89601 1.95897 1.91102 1.93320 1.84370 1.90296 1.91463 1.95280 1.91335 1.87498 1.90266 1.90546 1.93425 1.95614 1.88969 2.12018 1.90003 2.26271 2.11020 1.90529 2.26770 2.19032 2.00671 2.08611 2.19017 2.00579 2.08719 2.10031 2.00030 2.18255 2.10172 2.00024 2.18122 1.92358 1.92839 1.92305 1.88430 1.89503 1.90875 1.92541 1.92767 1.92175 1.88318 1.90006 1.90509 1.08915 -1.05883 -3.07988 2.59482 0.52534 -1.53439 -1.89028 2.32090 0.26589 -0.09310 3.07088 3.12985 1.03281 -1.02832 -0.03412 3.10774 -0.00852 3.12755 3.13872 -0.00839 -0.00967 3.12920 -3.13633 0.00254 1.11052 3.13907 -1.01669 -3.02928 -1.00074 1.12669 -0.94582 1.08272 -3.07304 1.09037 -3.11594 -1.00268 -3.13650 -1.05963 1.05363 -1.02079 1.05608 -3.11384 3.11876 -0.03304 0.00196 3.13335 -3.14138 -0.00798 0.00051 3.13391 3.13547 0.00001 0.00451 -3.13095 3.13490 -0.00367 0.00185 -3.13672 -1.11077 0.97028 3.08144 2.02500 -2.17714 -0.06597 -1.06503 1.01533 3.12060 2.07369 -2.12913 -0.02386 0.00002 0.00001 0.00000 0.00004 0.00005 0.00001 -0.00005 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00015 0.00013 -0.00008 0.00007 0.00020 0.00003 -0.00006 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00002 -0.00006 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00004 0.00006 0.00001 -0.00001 -0.00002 -0.00003 -0.00001 0.00001 0.00002 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0.00040 0.00014 0.00030 0.00022 0.00021 0.00008 0.00006 0.00002 0.00006 0.00000 -0.00013 -0.00009 -0.00015 0.00094 0.00095 0.00082 0.00095 0.00097 0.00084 0.00003 -0.00001 0.00001 0.00006 0.00007 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00003 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00005 0.00003 0.00001 0.00004 -0.00003 0.00002 -0.00001 0.00004 0.00000 -0.00003 -0.00001 0.00004 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00005 0.00003 0.00002 0.00000 0.00003 -0.00004 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00004 -0.00004 -0.00004 0.00007 0.00001 0.00000 -0.00001 -0.00002 0.00004 -0.00001 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0.00084 0.00070 0.00083 0.00082 0.00067 3.56829 3.59216 2.78922 2.69240 2.80044 2.68148 2.39329 2.39416 2.62067 1.92370 1.92103 2.62194 1.92359 1.92092 2.89863 2.09090 2.08512 2.87662 2.08960 2.08203 2.08981 2.08709 2.09266 2.08878 2.74454 2.74888 2.62030 2.07038 2.61939 2.07077 2.86312 2.86357 2.09162 2.09143 2.07638 2.09178 2.09163 2.07705 1.73256 2.03360 2.01146 2.11251 2.10552 2.06514 2.11161 2.10538 2.06609 2.00756 1.89973 1.82235 1.90853 1.92663 1.89494 1.93614 1.87425 1.88542 1.89614 1.95897 1.91100 1.93317 1.84378 1.90299 1.91461 1.95282 1.91327 1.87488 1.90253 1.90543 1.93430 1.95629 1.88975 2.12017 1.89995 2.26279 2.11023 1.90528 2.26768 2.19032 2.00666 2.08616 2.19015 2.00578 2.08723 2.10031 2.00023 2.18263 2.10175 2.00018 2.18125 1.92347 1.92842 1.92309 1.88432 1.89504 1.90874 1.92537 1.92763 1.92176 1.88320 1.90020 1.90498 1.08918 -1.05888 -3.07994 2.59465 0.52504 -1.53460 -1.89015 2.32102 0.26605 -0.09360 3.07050 3.13118 1.03420 -1.02690 -0.03391 3.10797 -0.00801 3.12793 3.13873 -0.00852 -0.00942 3.12943 -3.13587 0.00297 1.11055 3.13916 -1.01670 -3.02928 -1.00066 1.12667 -0.94565 1.08297 -3.07289 1.09101 -3.11549 -1.00202 -3.13584 -1.05916 1.05431 -1.02006 1.05662 -3.11310 3.11837 -0.03332 0.00171 3.13320 3.14151 -0.00813 0.00024 3.13379 3.13577 0.00046 0.00470 -3.13061 3.13517 -0.00337 0.00197 -3.13657 -1.11198 0.96905 3.08026 2.02365 -2.17851 -0.06730 -1.06418 1.01617 3.12129 2.07452 -2.12831 -0.02319 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000008 0.007457 0.001405 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.109727e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 15 15 16 17 18 18 18 19 19 19 8 9 10 12 11 13 12 13 16 36 37 17 38 39 10 20 21 11 22 23 24 25 26 27 14 15 16 28 17 29 18 19 30 31 32 33 34 35 1.8882 1.9008 1.476 1.4247 1.4818 1.419 1.2665 1.2669 1.3868 1.018 1.0166 1.3875 1.0179 1.0165 1.5339 1.1065 1.1034 1.5223 1.1058 1.1018 1.1059 1.1044 1.1074 1.1054 1.4523 1.4546 1.3866 1.0956 1.3861 1.0958 1.5151 1.5153 1.1068 1.1067 1.0988 1.1069 1.1068 1.0991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 8 10 11 16 16 36 17 17 38 1 1 1 10 10 20 1 1 1 11 11 22 2 2 2 8 8 24 3 3 3 9 9 26 2 2 4 3 3 5 12 12 16 13 13 17 6 6 14 7 7 15 16 16 16 30 30 31 17 17 17 33 33 34 1 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 9 12 13 36 37 37 38 39 39 10 20 21 20 21 21 11 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 4 14 14 5 15 15 16 28 28 17 29 29 14 18 18 15 19 19 30 31 32 31 32 32 33 34 35 34 35 35 99.2693 116.518 115.2526 121.0373 120.6384 118.3235 120.9862 120.6301 118.3784 115.0283 108.8502 104.4181 109.3426 110.3878 108.5683 110.9329 107.3895 108.0304 108.6333 112.2404 109.4935 110.7642 105.6363 109.0317 109.7 111.8869 109.6268 107.4285 109.0143 109.175 110.8243 112.0786 108.2711 121.4776 108.8637 129.6436 120.9054 109.1652 129.9294 125.4958 114.9762 119.5254 125.4875 114.9235 119.5874 120.3391 114.6089 125.0511 120.4199 114.6054 124.9745 110.2129 110.4887 110.1826 107.9623 108.577 109.3632 110.3177 110.4473 110.1081 107.8981 108.8652 109.1534 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 9 9 9 8 8 8 12 12 12 10 10 13 13 13 11 11 36 36 37 37 38 38 39 39 1 1 1 20 20 20 21 21 21 1 1 1 22 22 22 23 23 23 2 2 4 4 3 3 5 5 12 12 28 28 13 13 29 29 6 6 6 14 14 14 7 7 7 15 15 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 8 8 8 9 9 9 10 10 10 12 12 11 11 11 13 13 16 16 16 16 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 10 20 21 11 22 23 8 24 25 4 14 9 26 27 5 15 14 18 14 18 15 19 15 19 2 24 25 2 24 25 2 24 25 3 26 27 3 26 27 3 26 27 16 28 16 28 17 29 17 29 6 18 6 18 7 19 7 19 30 31 32 30 31 32 33 34 35 33 34 62.4036 -60.6663 -176.4641 148.6724 30.0999 -87.9138 -108.305 132.9779 15.2344 -5.3344 175.9485 179.3273 59.1755 -58.9186 -1.9549 178.0604 -0.488 179.1955 179.8356 -0.4809 -0.554 179.2901 -179.6983 0.1458 63.6283 179.8553 -58.2521 -173.5649 -57.338 64.5546 -54.1915 62.0354 -176.072 62.4736 -178.5304 -57.4495 -179.7083 -60.7123 60.3686 -58.487 60.509 -178.4102 178.6916 -1.8931 0.1125 179.5278 180.0123 -0.457 0.0294 179.5601 179.6493 0.0008 0.2584 -179.3901 179.6165 -0.2105 0.1059 -179.7211 -63.6423 55.593 176.5538 116.024 -124.7407 -3.7799 -61.022 58.174 178.7971 118.8139 -121.9901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.20439999999985 AuxInfo=1/0/N:18,19,10,11,8,9,14,15,16,17,12,13,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:39SOOO1O1NNCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;s2s8;s3s9;s2s4;s3s5;s12;s13;s6s14;s7s15;s16;s17;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s18;s18;s18;s19;s19;s19;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.089350 0.000000 3.077246 5.030791 0.000000 5.073804 2.308444 6.311865 0.000000 5.066355 7.328919 2.308533 8.574819 0.000000 7.287568 4.666379 8.272285 4.345440 10.324406 0.000000 7.284268 8.120415 4.675608 8.815098 4.345467 9.028425 0.000000 1.819085 2.419783 4.625147 4.224212 6.707013 7.025980 8.776479 0.000000 1.806936 4.071995 2.411588 5.463419 4.224122 8.340582 7.025894 2.741570 0.000000 2.764285 1.431599 4.934901 2.725085 7.184755 6.007542 8.647462 1.520665 3.355062 0.000000 2.753698 5.208860 1.421380 6.568348 2.725077 9.054543 6.007424 4.149768 1.520547 4.736489 0.000000 4.332925 1.361018 5.767986 1.220251 8.058794 3.783172 8.275665 3.674839 5.062486 2.361716 6.114550 0.000000 4.326319 6.287816 1.365454 7.501653 1.220216 9.113521 3.783127 5.958981 3.674835 6.285394 2.361708 6.949818 0.000000 5.028220 2.294886 6.242333 2.409718 8.446580 2.420254 8.023890 4.697722 5.993311 3.632983 6.840701 1.483658 7.270096 0.000000 5.023806 6.412615 2.303860 7.473067 2.409730 8.463121 2.420270 6.613135 4.697602 6.713066 3.632828 6.871191 1.483607 6.918529 0.000000 6.364420 3.522621 7.511524 2.991719 9.678412 1.367573 8.856853 5.921245 7.311437 4.777905 8.156874 2.492687 8.483494 1.346081 8.011313 0.000000 6.359863 7.592498 3.531091 8.441965 2.991820 9.219601 1.367474 7.916694 5.921293 7.928831 4.777930 7.914281 2.492743 7.879133 1.346176 8.866930 0.000000 7.173824 4.127250 8.420405 2.802078 10.639752 2.421459 9.965107 6.416923 7.946589 5.093332 8.932408 2.898376 9.467897 2.461897 9.092130 1.507703 9.932888 0.000000 7.167455 8.682579 4.133118 9.478032 2.802102 10.622612 2.421458 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0.17544 0.38179 1.13230 0.85932 0.94802 0.87898 1.14984 1.04430 1.26747 0.30789 0.18561 0.45114 1.13244 0.85925 0.97020 0.84074 1.08053 1.27238 1.06119 0.37408 0.43099 0.22590 1.13244 0.85925 0.97042 0.84134 1.10675 1.25942 1.04734 0.25731 0.38641 0.38533 1.15904 0.83137 0.81878 0.73471 1.04660 1.03643 1.07792 0.30090 0.29767 0.35125 1.15905 0.83137 0.81887 0.73482 1.03356 0.96386 1.16338 0.27842 0.18630 0.48444 1.17423 0.81417 0.71383 0.79451 0.85628 0.90944 0.92618 0.14464 0.19211 0.20838 1.17421 0.81416 0.71552 0.77596 0.87587 0.94412 0.88074 0.09990 0.25414 0.16266 1.17432 0.81422 0.74654 0.55850 0.95337 0.76734 0.90115 0.16386 0.03782 0.09807 1.17430 0.81421 0.74388 0.58926 0.92542 0.71986 0.98330 0.07714 0.01057 0.20852 1.17451 0.81398 0.80355 0.20036 0.76648 0.86284 0.86654 0.13814 0.07234 0.07699 1.17452 0.81398 0.80359 0.20428 0.81772 0.92017 0.75499 0.05577 0.06606 0.16824 1.17417 0.81422 0.73283 0.51498 0.90897 0.87913 0.90226 0.15599 0.18862 0.25209 1.17416 0.81422 0.73272 0.51496 0.92205 0.87228 0.89656 0.15713 0.15510 0.28112 1.17446 0.81416 0.77487 0.23933 0.91339 0.81913 0.81701 -0.03157 0.01748 0.00913 1.17446 0.81416 0.77501 0.23900 0.90552 0.85055 0.79324 -0.06391 -0.04688 0.10516 1.17416 0.81429 0.72737 0.70653 0.88718 0.94466 0.91766 0.17319 0.23370 0.18850 1.17416 0.81429 0.72735 0.70689 0.88520 0.94027 0.92425 0.17707 0.19109 0.22693 0.51177 0.24357 0.51125 0.21558 0.51321 0.23957 0.51472 0.22149 0.51788 0.25580 0.51761 0.24699 0.51725 0.25678 0.51474 0.25187 0.51499 0.23760 0.51493 0.23772 0.50785 0.22479 0.51689 0.29447 0.50929 0.23636 0.50786 0.22453 0.51686 0.29426 0.50926 0.23618 0.49678 0.19350 0.49567 0.19518 0.49673 0.19305 0.49558 0.19495 -1.9973 -4.5295 0.3580 4.9633 -109.3967 -81.5760 -125.6914 -5.0488 -14.3314 -10.1378 -3.8420 23.9787 -20.1367 -5.0488 -14.3314 -10.1378 -124.6664 -122.1925 -10.2132 -6.1656 -198.3349 3.8526 12.4260 -29.0406 4.0683 17.0184 -8841.0629 -2682.1207 -513.9513 -8.4565 -231.9574 -105.5308 -171.7276 -39.2144 -66.3910 -1409.8674 -1723.5694 -613.6734 -42.2677 -105.8131 54.6672 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.20439999999985 AuxInfo=1/0/N:18,19,10,11,8,9,14,15,16,17,12,13,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:39SOOO1O1NNCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;s2s8;s3s9;s2s4;s3s5;s12;s13;s6s14;s7s15;s16;s17;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s18;s18;s18;s19;s19;s19;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.300148 0.000000 3.134924 5.747630 0.000000 3.695512 2.349085 4.788524 0.000000 5.116697 7.978739 2.337805 6.962954 0.000000 6.598840 4.726276 7.539387 4.446777 9.779157 0.000000 7.252214 9.550490 4.730174 8.513090 4.454649 9.265732 0.000000 1.888165 2.477274 4.860456 3.730651 6.740970 6.868898 9.128986 0.000000 1.900821 4.034121 2.421614 3.386381 4.210147 7.163509 7.109256 2.886954 0.000000 2.892861 1.476034 5.470438 2.757803 7.499159 6.116949 9.747496 1.533903 3.334614 0.000000 2.828073 5.480136 1.481790 4.651334 2.713982 8.125686 6.115997 4.192457 1.522265 4.838706 0.000000 3.632995 1.424687 5.334641 1.266524 7.620962 3.774678 8.859875 3.447425 3.961742 2.467022 5.293454 0.000000 4.422035 7.153466 1.418960 6.131897 1.266948 8.608450 3.777774 6.182609 3.735135 6.873946 2.450128 6.704139 0.000000 4.575834 2.340296 6.129656 2.461808 8.458267 2.405927 8.998230 4.549388 5.168499 3.711277 6.367348 1.452336 7.411270 0.000000 5.106984 7.615390 2.341926 6.578309 2.467154 8.288641 2.407068 6.962162 4.751813 7.599757 3.709283 7.031324 1.454627 7.470921 0.000000 5.532426 3.677393 6.477100 3.069371 8.741762 1.386783 8.763359 5.786310 5.906718 4.961995 6.929541 2.524009 7.631368 1.386616 7.494447 0.000000 6.440471 8.975457 3.677262 7.911707 3.076513 9.330865 1.387453 8.308370 6.098689 8.982311 4.951952 8.363940 2.525544 8.719997 1.386141 8.640114 0.000000 5.898161 4.489120 6.164256 3.010314 8.278248 2.443050 8.305925 6.362289 5.808708 5.508899 6.663759 3.100563 7.212506 2.575110 7.070206 1.515075 8.159582 0.000000 7.361369 10.100327 4.484209 9.007439 3.015922 10.770659 2.443769 9.185235 6.833362 9.936634 5.483154 9.552555 3.099721 10.037205 2.574023 10.012581 1.515324 9.472632 0.000000 2.477795 3.425300 5.148575 4.462918 6.746568 7.923728 9.603332 1.106473 3.033645 2.168280 4.203000 4.375276 6.387883 5.575594 7.344408 6.794738 8.663773 7.265461 9.385465 0.000000 2.412499 2.695466 5.543601 4.439949 7.428794 6.923432 9.506466 1.103393 3.841827 2.179352 5.033773 3.867409 6.815602 4.701660 7.470422 6.004001 8.778068 6.801145 9.706224 1.794239 0.000000 2.468242 4.209763 3.382142 3.770623 4.815348 7.858981 8.110575 2.758999 1.105774 3.160894 2.148413 4.365313 4.574261 5.707632 5.722085 6.561140 7.031225 6.494584 7.630789 2.534309 3.809340 0.000000 2.474557 3.714532 2.685268 2.493249 4.651827 6.400562 7.130320 3.303045 1.101760 3.270659 2.191065 3.297298 4.029625 4.498279 4.865185 5.092508 6.223928 4.836097 7.075113 3.653879 4.267764 1.802693 0.000000 3.859189 2.069191 6.524814 3.597339 8.478565 6.711250 10.842958 2.172431 4.301841 1.105876 5.790779 3.227888 7.916171 4.339993 8.683920 5.632109 10.064843 6.265840 10.989157 2.483551 2.528409 3.932256 4.282953 0.000000 3.108706 2.112254 5.118980 2.254541 7.070361 6.273508 9.532280 2.199014 2.877466 1.104431 4.386142 2.501781 6.510191 3.926931 7.319776 4.991655 8.702614 5.233134 9.596015 2.562539 3.108666 2.612783 2.618388 1.806440 0.000000 3.825127 6.142952 2.119260 4.999109 2.648943 8.681581 6.402586 4.982565 2.177657 5.432964 1.107394 5.840151 2.712657 6.971339 4.050449 7.434777 5.171480 6.970348 5.512458 4.885486 5.917007 2.501530 2.552400 6.332581 4.789966 0.000000 3.015327 6.009798 2.119778 5.528378 2.672066 8.935920 6.371696 4.317093 2.191811 5.244454 1.105353 6.038370 2.712382 7.111544 4.030532 7.779151 5.151122 7.639046 5.504392 4.146921 5.046646 2.516886 3.118071 6.113983 4.937707 1.793223 0.000000 4.817181 2.402261 6.750506 3.359956 9.087170 2.638297 9.542539 4.595476 5.739863 3.875502 6.969892 2.157166 8.033609 1.095606 8.069033 2.149510 9.306062 3.554317 10.642243 5.658030 4.490352 6.230553 5.227257 4.346621 4.364490 7.676713 7.596683 0.000000 4.726970 6.942860 2.407336 5.953841 3.363479 7.266614 2.640963 6.571304 4.609638 7.113947 3.887936 6.292686 2.158742 6.582405 1.095806 6.545689 2.149915 6.195650 3.554244 7.104616 7.012649 5.669605 4.581739 8.212804 6.905072 4.380790 4.349276 7.157865 0.000000 6.040599 5.174469 5.859535 3.668876 7.870683 2.762469 7.425202 6.804729 5.952536 6.155695 6.585009 3.810420 6.751533 3.264777 6.418175 2.163180 7.401366 1.106840 8.752358 7.714831 7.232025 6.771834 5.022526 7.013410 5.883951 6.897113 7.558958 4.168899 5.508024 0.000000 6.937524 5.254462 7.168143 3.775515 9.216201 2.708759 9.165858 7.271399 6.757179 6.279380 7.625614 3.900481 8.181822 3.314834 8.027359 2.166598 9.065936 1.106736 10.358521 8.147629 7.716171 7.370637 5.740049 6.929047 5.957084 7.844409 8.629816 4.210420 7.172820 1.790392 0.000000 5.329145 4.076255 5.541129 2.167752 7.625090 3.370196 8.193140 5.754337 4.977446 4.860877 5.869826 2.655529 6.649452 2.693457 6.706599 2.156723 7.869672 1.098773 9.089031 6.562252 6.340331 5.590946 3.945143 5.648309 4.415588 6.090021 6.878498 3.781786 5.942090 1.790890 1.799595 0.000000 7.849639 10.716755 5.193893 9.804040 3.707366 11.425170 2.745429 9.682434 7.515555 10.552595 6.166055 10.258416 3.838684 10.704061 3.280699 10.726388 2.164789 10.291961 1.106922 9.866529 10.112616 8.298328 7.856132 11.590087 10.298146 6.301454 6.028320 11.228997 4.182976 9.559044 11.210738 9.953352 0.000000 8.228973 10.818508 5.228264 9.542321 3.750585 11.213603 2.726886 10.037930 7.559662 10.687067 6.220560 10.163344 3.873709 10.618345 3.299260 10.476373 2.166372 9.803504 1.106842 10.249501 10.609228 8.351216 7.691191 11.749543 10.272145 6.104542 6.348673 11.288379 4.198925 9.032904 10.614313 9.434176 1.789815 0.000000 6.960088 9.800623 4.065378 8.712018 2.168152 10.917843 3.371239 8.709386 6.265460 9.485926 4.822237 9.326029 2.649835 9.960567 2.689867 10.044920 2.156261 9.500605 1.099121 8.797141 9.296913 6.955957 6.594153 10.504514 9.096324 4.747640 4.761531 10.584316 3.778814 8.882626 10.399494 9.000715 1.794471 1.797627 0.000000 6.765158 4.765431 8.022126 4.970761 10.295005 1.017980 9.756646 6.908407 7.565620 6.222355 8.580336 4.083925 9.116423 2.632145 8.795698 2.101239 9.843107 3.394928 11.298680 7.989572 6.802696 8.229831 6.903962 6.727569 6.547792 9.225423 9.307530 2.422807 7.756183 3.719405 3.683132 4.233015 11.885197 11.806538 11.452887 0.000000 7.385859 5.667844 7.999954 5.113020 10.157682 1.016568 9.314088 7.775641 7.825845 7.019231 8.686550 4.611367 8.971690 3.328348 8.538924 2.096057 9.487427 2.585142 10.937329 8.817932 7.877310 8.566019 7.005393 7.640729 7.087147 9.177320 9.544178 3.652074 7.509429 2.673174 2.571335 3.654048 11.613222 11.293213 11.154392 1.746899 0.000000 7.019951 9.074108 4.771703 8.088440 4.977986 8.439034 1.017922 8.867924 7.035091 9.413978 6.230640 8.340425 4.087260 8.339527 2.633223 8.036235 2.101287 7.640318 3.395299 9.446857 9.187771 8.090123 6.967653 10.509889 9.254548 6.614641 6.574707 8.851260 2.425709 6.721299 8.492760 7.637529 3.706422 3.697231 4.233175 8.907006 8.457039 0.000000 8.231220 10.565183 5.670447 9.514537 5.120391 10.157312 1.016506 10.113348 8.071379 10.756345 7.013646 9.869819 4.613622 9.982908 3.329023 9.706411 2.096532 9.221327 2.585696 10.563375 10.478914 9.050928 8.110669 11.850261 10.535558 7.244327 7.213362 10.519980 3.654575 8.305023 10.045594 9.134913 2.638500 2.606148 3.655753 10.646521 10.155957 1.747296 0.000000 0.3887696 0.1401991 0.1113937 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 218 218 218 218 218 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 62586 LenC2= 10262 LenP2D= 30862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.12D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 222 222 222 222 222 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1276.05187942901 -1276.03878891132 0.013090517695 -1276.34453507812 -0.305746166799 -1276.31658368565 0.027951392463 -1276.49455113850 -0.177967452847 -1276.52056333270 -0.026012194199 -1276.52163821232 -0.001074879620 -1276.52197828226 -0.000340069937 -1276.52199289036 -0.000014608101 -1276.52213307852 -0.000140188166 -1276.52213260032 0.000000478208 -1276.52213337842 -0.000000778103 -1276.52213343819 -0.000000059774 -1276.52213347087 -0.000000032680 -1276.52213347272 -0.000000001848 -1276.52213347284 -0.000000000117 -1276.52213347286 -0.000000000026 -1276.52213347 17 1.272714649422e+03 -6.039583584504e+03 1.971338928822e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411477193. IVT= 191892 IEndB= 191892 NGot= 2818572288 MDV= 2413920936 LenX= 2413920936 LenY= 2413863851 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.85801714e-01 -1.78204837e+00 1.40859465e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008086863 -0.010538400 0.036952092 0.013917200 0.012820901 0.020479068 -0.025174399 -0.005445030 0.000687543 -0.014759535 0.020809897 -0.057083657 0.047005201 0.040196845 -0.006065860 0.004423228 -0.006423835 0.009155694 -0.007566993 -0.008047855 0.004117188 -0.015442202 -0.004385849 0.001231530 0.011077743 -0.004282721 -0.018478565 0.001762313 0.024481848 -0.011075108 -0.002117518 0.030951149 -0.002320668 -0.003016166 -0.057142431 0.054743995 -0.026210711 -0.072755125 0.010758846 0.027546127 0.017592083 0.006537734 -0.025236790 0.021187317 0.011046697 -0.026080201 -0.000451571 -0.024235793 0.032986112 0.003005955 -0.013609034 -0.013772112 -0.007803073 -0.000918099 0.009852091 -0.010311933 -0.006744443 0.000332577 0.005214355 -0.004830572 -0.002330892 0.001308095 0.004919345 0.002495490 0.006997616 -0.002000540 -0.001850754 -0.001841580 -0.007645348 -0.006386889 0.003181007 -0.005766138 0.002511748 -0.000609807 -0.006949282 0.005126821 0.003840894 -0.004760259 0.004462555 0.003957322 0.003994761 0.004499670 0.002918050 0.005617590 -0.007816492 0.000849772 0.000303482 0.002044088 0.004079649 -0.004866286 -0.005694710 -0.006271276 0.002801619 0.003832802 0.003784207 -0.003957687 0.001765658 0.006377708 0.001016166 0.002462702 -0.008266837 -0.002133552 0.000182302 0.006255896 0.002252449 0.001013865 -0.004663227 0.004055181 -0.001849767 -0.002157970 0.001430706 -0.002432130 -0.005466976 0.002066933 0.000351104 -0.002945070 -0.000727725 0.072755125 0.016596829 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1276.56609554227 -1276.56616975558 -0.000074213309 -1276.56622868508 -0.000058929508 -1276.56622621332 0.000002471766 -1276.56622974020 -0.000003526879 -1276.56622972287 0.000000017331 -1276.56622982313 -0.000000100266 -1276.56622982456 -0.000000001432 -1276.56622982482 -0.000000000261 -1276.56622982488 -0.000000000057 -1276.56622982486 0.000000000026 -1276.56622982 11 1.271287145258e+03 -6.052430084672e+03 1.979076763599e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411477193. IVT= 191892 IEndB= 191892 NGot= 2818572288 MDV= 2413920936 LenX= 2413920936 LenY= 2413863851 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.055003 -18.775969 -18.772553 -18.729392 -18.724475 -14.026004 -14.023041 -10.003268 -9.997990 -9.967673 -9.964535 -9.940262 -9.936623 -9.915664 -9.906980 -9.891430 -9.889031 -9.887826 -9.884891 -7.655526 -5.679064 -5.674401 -5.664106 -0.972631 -0.970242 -0.897987 -0.892948 -0.856307 -0.853229 -0.725903 -0.706478 -0.700563 -0.684649 -0.652365 -0.641865 -0.615612 -0.577720 -0.556937 -0.534879 -0.513308 -0.502067 -0.494537 -0.477169 -0.472886 -0.431984 -0.427791 -0.423116 -0.412950 -0.412324 -0.401508 -0.385332 -0.382763 -0.380953 -0.373359 -0.371542 -0.358709 -0.348184 -0.346179 -0.343951 -0.339044 -0.336499 -0.328571 -0.324939 -0.321010 -0.295144 -0.293519 -0.288491 -0.279364 -0.271826 -0.254945 -0.227381 -0.223576 -0.205499 -0.197812 -0.184663 -0.181221 -0.168774 -0.051133 -0.047736 0.025055 0.034451 0.047512 0.050180 0.055267 0.058400 0.077872 0.088165 0.094184 0.098029 0.106387 0.112552 0.115291 0.118465 0.132481 0.141669 0.144317 0.153050 0.158047 0.160116 0.165734 0.175813 0.181155 0.184118 0.184657 0.186487 0.188079 0.195559 0.200283 0.203507 0.217554 0.226220 0.233536 0.243489 0.250794 0.254411 0.256306 0.260943 0.270373 0.274187 0.282516 0.294938 0.304220 0.311249 0.315288 0.316904 0.323761 0.326165 0.328873 0.334579 0.339562 0.344669 0.352199 0.352567 0.363527 0.370149 0.380325 0.398962 0.414313 0.419553 0.424933 0.429373 0.443140 0.446214 0.450163 0.455821 0.462651 0.468539 0.473093 0.483510 0.506269 0.507837 0.514377 0.521561 0.526910 0.559984 0.564995 0.573975 0.576772 0.581258 0.597072 0.658785 0.673984 0.706126 0.728693 0.742183 0.747974 0.753879 0.772928 0.780412 0.784701 0.826688 0.831751 0.844969 0.866568 0.878048 0.879142 0.903120 0.905178 0.913111 0.917741 0.923707 0.924414 0.947959 0.950397 0.959066 0.984494 0.994438 1.010979 1.026110 1.061326 1.063939 1.065565 1.071294 1.089808 1.103106 1.112098 1.129177 1.169750 1.175948 1.180745 1.188049 1.200050 1.223167 1.250419 1.276801 1.299030 1.328132 1.348898 1.352298 1.409817 1.415319 1.685373 1.711494 1.769629 1.792999 5.177137 5.199120 5.281873 7.441322 22.330792 22.337585 22.497249 22.518795 22.527159 22.530596 22.618994 22.626042 22.627604 22.652289 22.716354 22.719194 31.459357 31.462444 41.536238 41.540941 41.584288 41.588267 191.679389 121.096329 29.116080 29.115829 29.117327 29.117521 22.046720 22.046746 15.958278 15.957983 15.959595 15.959593 15.958797 15.958887 15.957407 15.956339 15.955112 15.955131 15.954057 15.954070 18.393383 17.453476 17.460665 17.474106 2.463486 2.463123 2.785903 2.787476 1.884831 1.884300 1.649970 1.655577 1.668977 1.565911 1.583651 1.491529 1.791086 1.632007 1.751029 1.593555 1.670002 1.426889 1.500790 1.569638 1.570742 1.344984 1.354819 1.402555 1.384174 1.542671 1.322795 1.120967 1.029463 1.669754 1.964541 1.407979 1.461771 1.375060 1.273281 1.320696 1.469397 1.450420 1.448063 1.438668 1.473248 1.608663 1.404773 1.544620 2.153181 1.934704 1.895325 2.337025 2.266272 2.421335 2.439647 1.606637 1.602162 1.860021 1.939892 1.942717 1.897820 2.157407 1.301800 1.297759 1.926011 1.946875 2.066271 1.782284 1.295191 1.488116 1.370461 1.140369 1.209465 1.290689 1.267030 1.463253 1.446934 1.213121 0.970648 1.209364 1.257482 1.673835 1.397639 1.302289 1.301963 1.189349 1.112904 1.311488 1.885073 2.181706 1.600768 1.696982 1.649665 1.536313 1.373703 1.296250 1.305585 1.392538 1.330234 1.382757 1.335217 1.408182 1.614200 1.541782 1.699937 1.519567 1.594854 1.601723 1.559826 1.431083 1.735064 1.617237 1.814589 2.015620 1.908121 2.007057 2.104634 1.565872 1.585649 2.210158 2.410099 2.294191 1.722209 1.867316 2.238205 2.045788 2.517519 2.575921 2.560971 2.184411 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6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74106 1.22733 0.97804 1.00825 1.07636 0.86875 1.80023 1.80186 1.79245 0.21103 0.21080 0.21231 0.71770 0.73843 0.61719 0.67910 0.67331 0.45903 1.13241 0.85929 0.94908 0.90665 1.22337 0.99315 1.19523 0.43633 0.18344 0.40514 1.13242 0.85926 0.95031 0.90980 1.10538 1.04706 1.25677 0.30605 0.25672 0.46033 1.13249 0.85922 0.96774 0.86597 1.07092 1.26997 1.04667 0.37341 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0.230751 0.238358 0.241312 0.233175 0.223203 0.317418 0.229734 0.226114 0.318221 0.317345 0.314953 0.316346 0.314364 0.00000 -7.80221160e-01 -2.48244289e+00 5.88948628e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9831 -6.3097 1.4970 6.7813 -100.5726 -79.0508 -123.5905 -6.0920 -2.4289 -4.5792 0.4987 22.0205 -22.5192 -6.0920 -2.4289 -4.5792 23.9006 -121.7172 -1.9175 8.5453 -230.3214 55.0612 -11.3728 -25.5606 13.6696 3.1149 -7726.9838 -2588.2447 -676.0063 383.2887 269.7083 344.1619 -243.3384 306.2718 -187.5232 -1234.6441 -1511.9217 -644.2621 -125.4073 109.2038 232.3388 0 -1276.5662298 5.944E-9 1.543E-5 0.3707925,16.3716965,-16.742489,-4.5292607,-1.8058331,-3.4045124 C01 [X(C12H20N2O4S1)] -0.7802212 -2.4824429 0.5889486 @ 0.000014141 -0.000016702 0.000011683 -0.000009645 0.000034695 0.000023801 -0.000004705 -0.000055212 0.000016469 -0.000023766 0.000007196 0.000042872 -0.000005710 -0.000014431 0.000008432 -0.000003309 -0.000006170 0.000002339 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-0.000002712 -0.000003464 0.000006022 -0.000011081 -0.000002777 -0.000000809 -0.000012587 -0.000005897 0.000002733 -0.000003469 0.000000657 0.000001517 -0.000002695 -0.000000923 -0.000002864 -0.000007909 0.000001275 0.000000612 0.000003048 268.20439999999985 AuxInfo=1/0/N:18,19,10,11,8,9,14,15,16,17,12,13,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:39SOOO1O1NNCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;s2s8;s3s9;s2s4;s3s5;s12;s13;s6s14;s7s15;s16;s17;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s18;s18;s18;s19;s19;s19;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000114658 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C12H20N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.20439999999985 0 1 AuxInfo=1/0/N:18,19,10,11,8,9,14,15,16,17,12,13,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:39SOOO1O1NNCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;s2s8;s3s9;s2s4;s3s5;s12;s13;s6s14;s7s15;s16;s17;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s18;s18;s18;s19;s19;s19;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30003.inp" -scrdir="/scratch/" chk=000114658-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000114658 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000266 0.000049 0.154873 0.027777 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.484490e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1525.5000317499 238 548 238 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.20439999999985 AuxInfo=1/0/N:18,19,10,11,8,9,14,15,16,17,12,13,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:39SOOO1O1NNCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;s2s8;s3s9;s2s4;s3s5;s12;s13;s6s14;s7s15;s16;s17;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s18;s18;s18;s19;s19;s19;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.300148 0.000000 3.134923 5.747630 0.000000 3.695512 2.349085 4.788524 0.000000 5.116697 7.978739 2.337805 6.962954 0.000000 6.598840 4.726275 7.539387 4.446777 9.779157 0.000000 7.252213 9.550489 4.730175 8.513090 4.454648 9.265733 0.000000 1.888165 2.477273 4.860455 3.730650 6.740969 6.868898 9.128985 0.000000 1.900821 4.034121 2.421613 3.386381 4.210147 7.163509 7.109255 2.886954 0.000000 2.892861 1.476034 5.470437 2.757803 7.499159 6.116948 9.747495 1.533903 3.334614 0.000000 2.828073 5.480136 1.481789 4.651334 2.713982 8.125686 6.115996 4.192457 1.522265 4.838705 0.000000 3.632995 1.424687 5.334641 1.266524 7.620963 3.774678 8.859875 3.447425 3.961743 2.467022 5.293455 0.000000 4.422034 7.153465 1.418960 6.131897 1.266948 8.608450 3.777774 6.182608 3.735134 6.873946 2.450128 6.704139 0.000000 4.575833 2.340297 6.129655 2.461808 8.458267 2.405926 8.998229 4.549388 5.168499 3.711277 6.367348 1.452336 7.411269 0.000000 5.106983 7.615390 2.341927 6.578309 2.467153 8.288641 2.407068 6.962161 4.751812 7.599757 3.709283 7.031325 1.454627 7.470921 0.000000 5.532426 3.677393 6.477100 3.069371 8.741762 1.386783 8.763358 5.786309 5.906718 4.961995 6.929541 2.524009 7.631368 1.386616 7.494447 0.000000 6.440471 8.975457 3.677263 7.911707 3.076512 9.330866 1.387453 8.308369 6.098688 8.982311 4.951951 8.363940 2.525544 8.719997 1.386140 8.640114 0.000000 5.898161 4.489120 6.164256 3.010314 8.278249 2.443050 8.305925 6.362288 5.808709 5.508898 6.663759 3.100564 7.212506 2.575110 7.070207 1.515075 8.159582 0.000000 7.361368 10.100327 4.484210 9.007438 3.015922 10.770660 2.443769 9.185234 6.833361 9.936634 5.483154 9.552555 3.099721 10.037205 2.574023 10.012581 1.515323 9.472632 0.000000 2.477796 3.425300 5.148574 4.462918 6.746568 7.923728 9.603331 1.106473 3.033646 2.168280 4.203001 4.375276 6.387882 5.575594 7.344408 6.794738 8.663772 7.265461 9.385465 0.000000 2.412499 2.695466 5.543601 4.439949 7.428793 6.923431 9.506465 1.103393 3.841827 2.179352 5.033773 3.867409 6.815601 4.701660 7.470422 6.004001 8.778068 6.801145 9.706224 1.794239 0.000000 2.468242 4.209763 3.382142 3.770623 4.815349 7.858981 8.110575 2.758999 1.105774 3.160894 2.148414 4.365313 4.574261 5.707632 5.722085 6.561141 7.031225 6.494585 7.630789 2.534309 3.809341 0.000000 2.474556 3.714532 2.685267 2.493250 4.651826 6.400563 7.130320 3.303044 1.101760 3.270659 2.191065 3.297299 4.029625 4.498279 4.865185 5.092508 6.223928 4.836098 7.075113 3.653879 4.267764 1.802693 0.000000 3.859189 2.069191 6.524813 3.597338 8.478564 6.711249 10.842957 2.172431 4.301841 1.105876 5.790779 3.227888 7.916170 4.339992 8.683920 5.632108 10.064842 6.265839 10.989156 2.483551 2.528410 3.932256 4.282953 0.000000 3.108706 2.112254 5.118979 2.254541 7.070361 6.273508 9.532280 2.199014 2.877466 1.104432 4.386142 2.501781 6.510190 3.926931 7.319776 4.991656 8.702614 5.233134 9.596015 2.562540 3.108667 2.612784 2.618388 1.806440 0.000000 3.825126 6.142952 2.119259 4.999108 2.648943 8.681580 6.402586 4.982565 2.177656 5.432963 1.107394 5.840151 2.712657 6.971338 4.050450 7.434777 5.171480 6.970348 5.512458 4.885485 5.917007 2.501530 2.552399 6.332580 4.789966 0.000000 3.015326 6.009797 2.119778 5.528377 2.672066 8.935920 6.371696 4.317092 2.191810 5.244453 1.105354 6.038370 2.712382 7.111544 4.030532 7.779151 5.151123 7.639046 5.504393 4.146920 5.046645 2.516886 3.118070 6.113982 4.937706 1.793223 0.000000 4.817181 2.402261 6.750506 3.359956 9.087170 2.638297 9.542539 4.595476 5.739864 3.875502 6.969892 2.157166 8.033608 1.095606 8.069033 2.149510 9.306063 3.554317 10.642243 5.658030 4.490352 6.230554 5.227258 4.346621 4.364490 7.676713 7.596683 0.000000 4.726969 6.942859 2.407337 5.953840 3.363479 7.266614 2.640963 6.571303 4.609637 7.113946 3.887936 6.292686 2.158742 6.582405 1.095807 6.545689 2.149915 6.195650 3.554245 7.104615 7.012648 5.669606 4.581739 8.212803 6.905071 4.380790 4.349276 7.157864 0.000000 6.040599 5.174469 5.859535 3.668876 7.870684 2.762470 7.425202 6.804729 5.952537 6.155695 6.585009 3.810421 6.751533 3.264777 6.418175 2.163180 7.401367 1.106840 8.752358 7.714832 7.232025 6.771834 5.022526 7.013410 5.883951 6.897113 7.558958 4.168899 5.508024 0.000000 6.937523 5.254462 7.168142 3.775514 9.216201 2.708759 9.165858 7.271398 6.757179 6.279379 7.625613 3.900481 8.181821 3.314834 8.027359 2.166597 9.065936 1.106735 10.358521 8.147629 7.716171 7.370637 5.740049 6.929046 5.957083 7.844408 8.629815 4.210420 7.172820 1.790392 0.000000 5.329144 4.076255 5.541129 2.167752 7.625090 3.370196 8.193140 5.754336 4.977446 4.860877 5.869825 2.655529 6.649451 2.693456 6.706599 2.156723 7.869672 1.098773 9.089031 6.562251 6.340331 5.590946 3.945143 5.648309 4.415588 6.090020 6.878498 3.781786 5.942090 1.790890 1.799595 0.000000 7.849639 10.716755 5.193894 9.804040 3.707366 11.425170 2.745428 9.682434 7.515555 10.552594 6.166055 10.258416 3.838685 10.704060 3.280699 10.726388 2.164789 10.291961 1.106922 9.866528 10.112616 8.298328 7.856132 11.590086 10.298146 6.301455 6.028320 11.228997 4.182976 9.559045 11.210737 9.953352 0.000000 8.228972 10.818507 5.228264 9.542320 3.750584 11.213603 2.726886 10.037929 7.559661 10.687066 6.220560 10.163344 3.873709 10.618345 3.299259 10.476373 2.166371 9.803504 1.106841 10.249500 10.609227 8.351216 7.691191 11.749542 10.272145 6.104543 6.348673 11.288379 4.198925 9.032904 10.614313 9.434176 1.789814 0.000000 6.960088 9.800623 4.065379 8.712018 2.168153 10.917843 3.371239 8.709386 6.265460 9.485926 4.822237 9.326030 2.649836 9.960567 2.689867 10.044920 2.156260 9.500605 1.099120 8.797141 9.296913 6.955957 6.594154 10.504514 9.096325 4.747641 4.761532 10.584317 3.778815 8.882626 10.399495 9.000715 1.794471 1.797627 0.000000 6.765158 4.765432 8.022125 4.970761 10.295004 1.017979 9.756645 6.908407 7.565620 6.222355 8.580335 4.083925 9.116422 2.632145 8.795698 2.101238 9.843107 3.394927 11.298680 7.989572 6.802696 8.229831 6.903963 6.727568 6.547792 9.225423 9.307530 2.422807 7.756183 3.719404 3.683131 4.233014 11.885196 11.806538 11.452887 0.000000 7.385859 5.667845 7.999954 5.113021 10.157682 1.016568 9.314088 7.775641 7.825845 7.019230 8.686549 4.611367 8.971690 3.328348 8.538924 2.096056 9.487427 2.585141 10.937329 8.817932 7.877309 8.566019 7.005394 7.640728 7.087147 9.177320 9.544178 3.652074 7.509429 2.673174 2.571335 3.654048 11.613222 11.293214 11.154393 1.746898 0.000000 7.019951 9.074108 4.771704 8.088441 4.977986 8.439035 1.017922 8.867924 7.035091 9.413978 6.230640 8.340426 4.087260 8.339527 2.633223 8.036236 2.101287 7.640319 3.395299 9.446857 9.187771 8.090124 6.967653 10.509889 9.254549 6.614641 6.574707 8.851260 2.425710 6.721300 8.492761 7.637529 3.706421 3.697231 4.233175 8.907007 8.457040 0.000000 8.231219 10.565182 5.670448 9.514537 5.120391 10.157312 1.016507 10.113348 8.071378 10.756345 7.013646 9.869819 4.613622 9.982908 3.329023 9.706410 2.096533 9.221328 2.585697 10.563374 10.478913 9.050928 8.110669 11.850261 10.535558 7.244327 7.213363 10.519980 3.654575 8.305023 10.045594 9.134913 2.638500 2.606148 3.655753 10.646520 10.155957 1.747295 0.000000 C12H20N2O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.20439999999985 AuxInfo=1/0/N:18,19,10,11,8,9,14,15,16,17,12,13,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:39SOOO1O1NNCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;s2s8;s3s9;s2s4;s3s5;s12;s13;s6s14;s7s15;s16;s17;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s18;s18;s18;s19;s19;s19;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3887697 0.1401991 0.1113937 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 62586 LenC2= 10262 LenP2D= 30862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.12D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 222 222 222 222 222 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1276.11602413286 -1276.00404268655 0.111981446313 -1276.35342779691 -0.349385110356 -1276.33288229779 0.020545499114 -1276.50839331843 -0.175511020638 -1276.56391190411 -0.055518585676 -1276.56524876714 -0.001336863033 -1276.56607495352 -0.000826186375 -1276.56611416053 -0.000039207019 -1276.56607238459 0.000041775944 -1276.56607220509 0.000000179496 -1276.56607297394 -0.000000768846 -1276.56607301521 -0.000000041269 -1276.56607309023 -0.000000075024 -1276.56607309535 -0.000000005120 -1276.56607309561 -0.000000000254 -1276.56607309564 -0.000000000030 -1276.56607309566 -0.000000000025 -1276.56607310 18 1.271287888733e+03 -6.052431599774e+03 1.979077606196e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477589. IVT= 192288 IEndB= 192288 NGot= 2818572288 MDV= 2413920540 LenX= 2413920540 LenY= 2413863455 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411296834. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 4.98D+02 1.56D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 1.58D+02 2.29D+00. 117 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 4.33D-01 7.25D-02. 117 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 2.16D-04 1.92D-03. 75 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 2.19D-08 1.44D-05. 5 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 1.16D-12 1.37D-07. 2 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 3.48D-16 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 550 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.284 21.103 235.119 10.941 -14.885 136.797 318.089 41.340 434.412 31.240 -49.579 258.073 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1955.600S 2017-08-22T08:11:32.000+02:00 -88.05494 -18.77598 -18.77255 -18.72937 -18.72448 -14.02601 -14.02305 -10.00325 -9.99799 -9.96767 -9.96455 -9.94026 -9.93662 -9.91564 -9.90697 -9.89144 -9.88903 -9.88782 -9.88490 -7.65547 -5.67901 -5.67435 -5.66405 -0.97264 -0.97024 -0.89799 -0.89295 -0.85631 -0.85324 -0.72589 -0.70648 -0.70056 -0.68465 -0.65236 -0.64187 -0.61561 -0.57772 -0.55694 -0.53488 -0.51331 -0.50207 -0.49454 -0.47717 -0.47288 -0.43198 -0.42779 -0.42311 -0.41294 -0.41232 -0.40150 -0.38534 -0.38276 -0.38095 -0.37336 -0.37154 -0.35870 -0.34818 -0.34618 -0.34395 -0.33904 -0.33650 -0.32857 -0.32494 -0.32101 -0.29514 -0.29352 -0.28849 -0.27936 -0.27183 -0.25493 -0.22739 -0.22357 -0.20549 -0.19781 -0.18466 -0.18122 -0.16872 -0.05114 -0.04774 0.02508 0.03447 0.04751 0.05018 0.05526 0.05841 0.07787 0.08817 0.09418 0.09803 0.10640 0.11256 0.11529 0.11848 0.13250 0.14169 0.14432 0.15306 0.15803 0.16012 0.16575 0.17582 0.18115 0.18413 0.18466 0.18654 0.18812 0.19557 0.20030 0.20351 0.21756 0.22622 0.23355 0.24350 0.25082 0.25447 0.25636 0.26095 0.27043 0.27419 0.28258 0.29496 0.30422 0.31126 0.31528 0.31689 0.32376 0.32615 0.32888 0.33459 0.33953 0.34458 0.35221 0.35256 0.36352 0.37017 0.38034 0.39898 0.41428 0.41957 0.42494 0.42938 0.44319 0.44629 0.45019 0.45583 0.46266 0.46854 0.47308 0.48355 0.50628 0.50783 0.51437 0.52154 0.52693 0.55997 0.56499 0.57397 0.57678 0.58128 0.59707 0.65879 0.67400 0.70612 0.72868 0.74221 0.74797 0.75389 0.77296 0.78042 0.78468 0.82669 0.83181 0.84499 0.86656 0.87806 0.87915 0.90313 0.90518 0.91312 0.91774 0.92370 0.92442 0.94796 0.95039 0.95905 0.98449 0.99443 1.01100 1.02612 1.06133 1.06396 1.06559 1.07131 1.08981 1.10313 1.11211 1.12919 1.16975 1.17594 1.18074 1.18804 1.20006 1.22316 1.25042 1.27680 1.29905 1.32813 1.34895 1.35228 1.40981 1.41531 1.68535 1.71152 1.76959 1.79299 5.17717 5.19917 5.28191 7.44138 22.33080 22.33758 22.49726 22.51880 22.52716 22.53060 22.61900 22.62604 22.62761 22.65230 22.71636 22.71919 31.45936 31.46243 41.53623 41.54094 41.58429 41.58828 191.67945 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.186960 -0.284209 -0.284062 -0.317866 -0.302013 -0.645259 -0.645924 -0.672067 -0.659754 -0.256076 -0.227012 0.288577 0.264666 -0.495271 -0.510419 0.451681 0.450076 -0.799028 -0.802612 0.238751 0.262678 0.227459 0.314831 0.216970 0.252024 0.225745 0.230772 0.238394 0.241248 0.233147 0.223174 0.317369 0.229711 0.226104 0.318200 0.317349 0.314955 0.316354 0.314380 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O O O N N C C C C C C C C C C C C 0.186960 -0.284209 -0.284062 -0.317866 -0.302013 -0.012955 -0.015190 -0.170638 -0.117464 0.212918 0.229505 0.288577 0.264666 -0.256877 -0.269171 0.451681 0.450076 -0.025338 -0.028597 0.00000 -3.25579473e-01 2.53916598e+00 -7.53649657e-01 2.10283926e+02 2.11028802e+01 2.35118751e+02 1.09406858e+01 -1.48850242e+01 1.36796604e+02 -12.1952 -8.4803 -0.0023 -0.0019 -0.0015 4.8757 7.8273 10.2080 21.6281 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.6911 7.2026 21.4040 27.3085 39.0591 40.7094 58.5669 70.0156 80.2361 88.6852 91.9167 119.5181 134.3282 144.3323 176.3178 199.8126 212.6589 250.9020 269.7716 274.5852 319.7474 342.9620 344.9842 383.1508 387.3229 406.2146 412.6803 435.4007 454.0948 481.2653 483.8964 484.5402 500.2729 548.1519 548.6926 608.5000 635.4333 683.8717 689.1230 695.9398 719.3677 797.2820 818.8493 844.1623 848.3332 849.3584 850.6896 898.9161 932.1864 958.5829 963.0776 997.2718 998.0817 1013.2772 1015.9523 1055.9143 1056.7016 1064.9639 1069.6793 1076.3313 1082.1991 1120.1377 1121.5595 1178.1697 1191.5226 1217.6033 1223.9943 1283.5053 1299.1894 1331.1505 1332.5717 1364.8819 1366.1447 1388.2345 1389.2917 1413.7228 1413.9278 1419.1649 1448.2091 1454.0793 1455.7519 1463.3900 1463.6049 1492.9787 1496.2603 1601.6661 1607.3842 1632.8876 1633.8276 1653.0417 1656.5919 2975.1034 2977.4396 2991.2956 2998.1978 3010.1670 3015.4052 3053.5578 3055.9051 3058.5070 3069.0107 3090.6376 3100.2824 3118.0000 3122.2412 3139.2279 3140.0830 3543.9040 3544.3112 3687.1657 3688.0984 2.0498 3.7456 3.4374 2.1597 4.7571 3.0628 4.2482 1.6431 2.4338 3.7798 7.5815 4.3828 4.3103 5.0020 3.6573 4.1425 4.8820 3.2757 2.4412 4.7357 3.5217 3.1071 3.4812 4.8498 5.2673 1.1306 1.1357 3.0592 2.8334 2.8129 1.2993 1.2878 2.6978 1.7961 1.8019 4.0797 4.5455 5.7077 5.9077 5.6044 4.7372 2.3874 2.9776 1.5124 2.9358 1.8159 3.9017 2.7080 2.4641 2.5571 2.3180 1.8792 1.7386 1.6264 1.6563 1.5212 1.5153 2.1705 2.1390 2.7999 3.2224 1.5372 1.5725 1.1952 1.2210 1.2142 1.1760 1.2090 1.1968 1.7869 1.8332 1.6980 1.8486 1.3109 1.3099 2.1903 2.1813 1.0891 1.0933 1.1014 1.1013 1.0958 1.0884 1.0480 1.0468 9.4466 8.0616 1.5884 1.4841 2.5463 2.8703 1.0383 1.0385 1.0577 1.0580 1.0604 1.0604 1.0974 1.0975 1.1054 1.1062 1.1023 1.1047 1.0981 1.0978 1.0900 1.0900 1.0452 1.0452 1.1037 1.1038 0.0000 0.0001 0.0009 0.0009 0.0043 0.0030 0.0086 0.0047 0.0092 0.0175 0.0377 0.0369 0.0458 0.0614 0.0670 0.0974 0.1301 0.1215 0.1047 0.2104 0.2121 0.2153 0.2441 0.4195 0.4656 0.1099 0.1140 0.3417 0.3442 0.3839 0.1792 0.1781 0.3978 0.3180 0.3196 0.8900 1.0814 1.5727 1.6530 1.5993 1.4443 0.8941 1.1763 0.6350 1.2448 0.7718 1.6636 1.2892 1.2616 1.3844 1.2667 1.1012 1.0204 0.9839 1.0072 0.9993 0.9969 1.4504 1.4420 1.9111 2.2236 1.1364 1.1654 0.9775 1.0214 1.0606 1.0381 1.1735 1.1902 1.8655 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