Gaussian 09 GINC-KIMIK2022 CBGUSER 000238678 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 332.2498999999998 0 1 AuxInfo=1/0/N:23,21,22,18,19,17,16,24,20,15,13,12,14,10,11,8,6,9,7,4,5,2,3,1/E:(2,3)(4,5)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1,22.1,23.1/rA:38SO1O1O1O1NNN2NC3C3C3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s2s3;s6;s4s5;s6;s7s10;;s1s12;s9;s11s14;s10;s14s16;s12;s12;s1;s18;s19;s21s22;s8s20;s13;s13;s15;s16;s17;s18;s19;s6;s20;s20;s21;s22;s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31466.inp" -scrdir="/scratch/" chk=000238678.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000238678 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 32 16 16 16 16 14 14 14 14 12 12 12 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 0 0 0 2 2 2 2 0 0 0 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 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 R39 1 1 2 3 4 5 6 6 6 7 8 9 10 10 11 12 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 20 21 21 22 22 23 24 13 20 7 7 9 9 8 10 32 11 24 14 11 16 15 13 18 19 25 26 15 17 27 17 28 29 21 30 22 31 24 33 34 23 35 23 36 38 37 1.8234 1.8164 1.2156 1.2352 1.2202 1.2198 1.3838 1.3819 1.0513 1.4547 1.304 1.469 1.4353 1.4345 1.4132 1.4947 1.4042 1.4043 1.1054 1.1067 1.3866 1.4262 1.1061 1.3695 1.0966 1.0989 1.3972 1.0885 1.3972 1.0888 1.4918 1.1153 1.1069 1.3985 1.0893 1.3986 1.0892 1.0885 1.1015 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 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 13 8 8 10 2 2 3 6 4 4 5 6 6 11 7 7 10 13 13 18 1 1 1 12 12 25 9 9 15 11 11 14 10 10 17 14 14 16 12 12 21 12 12 22 1 1 1 24 24 33 18 18 23 19 19 23 21 21 22 8 8 20 1 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 20 10 32 32 3 11 11 24 5 14 14 11 16 16 10 15 15 18 19 19 12 25 26 25 26 26 15 17 17 14 27 27 17 28 28 16 29 29 21 30 30 22 31 31 24 33 34 33 34 34 23 35 35 23 36 36 22 38 38 20 37 37 103.1354 118.5951 121.7143 119.6764 123.3646 118.6945 117.9409 118.4878 125.0304 117.4391 117.5304 120.036 121.6738 118.2898 123.4208 116.9003 119.6789 120.1906 120.1176 119.6918 103.8215 111.1166 110.76 112.2891 112.1603 106.7792 120.253 119.1573 120.5897 120.3133 119.2899 120.3968 121.1967 118.3633 120.4397 119.9314 118.5657 121.5029 119.9926 120.2361 119.7704 119.9935 120.1948 119.8107 107.1767 106.9829 112.3934 112.776 111.5292 105.9789 120.233 119.8089 119.958 120.2323 119.8104 119.9571 119.8564 120.0691 120.0744 117.3354 126.6814 115.9758 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 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 20 20 20 13 13 13 10 32 8 8 32 32 2 2 3 3 6 6 4 4 5 5 6 6 16 16 6 6 11 11 7 7 10 10 18 18 18 19 19 19 13 13 19 19 13 13 18 18 9 9 17 17 9 9 15 15 10 10 28 28 12 12 30 30 12 12 31 31 1 1 33 33 34 34 18 18 35 35 19 19 36 36 1 1 1 1 1 1 6 6 6 6 6 6 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 13 13 13 20 20 20 8 8 10 10 10 10 11 11 11 11 24 24 14 14 14 14 11 11 11 11 16 16 16 16 15 15 15 15 13 13 13 13 13 13 18 18 18 18 19 19 19 19 15 15 15 15 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 24 24 24 24 24 24 23 23 23 23 23 23 23 23 12 25 26 24 33 34 24 24 11 16 11 16 10 15 10 15 20 37 15 17 15 17 7 15 7 15 17 28 17 28 14 27 14 27 1 25 26 1 25 26 21 30 21 30 22 31 22 31 11 27 11 27 16 29 16 29 14 29 14 29 23 35 23 35 23 36 23 36 8 37 8 37 8 37 22 38 22 38 21 38 21 38 -178.7402 -57.8283 60.6841 89.7206 -149.0759 -33.1538 179.9861 1.3583 179.8741 0.1134 -1.4695 178.7698 179.8724 -0.138 -0.1959 179.7936 -178.9049 0.06 -179.9016 0.1413 0.0582 -179.8989 0.2655 -179.7238 -179.9658 0.0449 179.713 -0.4995 -0.0517 179.7357 -179.9411 0.0341 0.0488 -179.9759 91.3645 -28.7556 -149.0093 -88.5348 151.345 31.0914 179.8732 -0.483 -0.227 179.4167 -179.8844 0.4949 0.2158 -179.405 179.9063 -0.0687 -0.1372 179.8878 -179.9124 0.1142 0.1307 -179.8427 -0.0343 179.9383 -179.8174 0.1552 0.065 179.9498 -179.5804 0.3045 -0.0425 -179.9317 179.5797 -0.3095 115.4282 -63.6484 -2.0467 178.8767 -121.1637 59.7597 0.1091 179.9889 -179.7756 0.1042 -0.1204 179.9999 179.7687 -0.1111 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|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-06 193 228 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 38 38 38 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= 15576 NPrTT= 79946 LenC2= 11359 LenP2D= 34947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.13D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00290 0.00451 0.00599 0.00779 0.01095 0.01514 0.01534 0.01573 0.01626 0.01727 0.01773 0.01858 0.01931 0.01972 0.02038 0.02045 0.02075 0.02086 0.02093 0.02106 0.02111 0.02117 0.02118 0.02120 0.02122 0.02229 0.04364 0.04771 0.06140 0.06368 0.06566 0.06920 0.09649 0.09820 0.10556 0.11342 0.13795 0.13994 0.15497 0.15770 0.15986 0.15998 0.16000 0.16000 0.16001 0.16003 0.16024 0.16063 0.17659 0.19729 0.20943 0.22002 0.22015 0.22141 0.22285 0.22494 0.23164 0.23462 0.24239 0.24488 0.24810 0.24982 0.24999 0.25034 0.25069 0.25152 0.25864 0.26217 0.30276 0.31989 0.32354 0.32901 0.32993 0.33085 0.33115 0.33449 0.33570 0.33828 0.34162 0.34897 0.34926 0.34957 0.34984 0.35020 0.35553 0.36469 0.37138 0.39136 0.40427 0.40732 0.41533 0.41686 0.43871 0.45141 0.45826 0.45875 0.46506 0.46803 0.48700 0.49444 0.49903 0.67660 0.68891 0.84250 0.95345 0.96188 1.04686 RFO step: Lambda=-6.85184267D-09. 1 2 3 0.00221812 0.00000260 0.00000000 0.00000156 0.00000001 0.00000001 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 R39 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 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 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 3.63412 3.61744 2.43033 2.48725 2.44574 2.44191 2.62924 2.60331 1.96907 2.76459 2.48420 2.78601 2.73112 2.71005 2.66898 2.85305 2.68097 2.68227 2.08348 2.08496 2.64324 2.69059 2.06544 2.62989 2.06226 2.06557 2.66925 2.07252 2.66834 2.07247 2.82341 2.07949 2.08584 2.67240 2.07026 2.67334 2.07032 2.07042 2.09157 1.73287 2.09079 2.17077 2.02163 2.13083 2.08515 2.06721 2.03213 2.16755 2.05184 2.06379 2.12609 2.10450 2.05259 2.13283 2.03678 2.11358 2.10413 2.10347 2.07554 1.90734 1.87933 1.85782 1.94668 1.95297 1.91609 2.07992 2.08412 2.11915 2.07797 2.09408 2.11114 2.11604 2.04778 2.11936 2.08704 2.07638 2.11976 2.10478 2.08637 2.09203 2.10439 2.08537 2.09342 1.92023 1.86207 1.86386 1.93930 1.96087 1.91343 2.09580 2.09232 2.09506 2.09609 2.09230 2.09479 2.08975 2.09670 2.09673 2.08821 2.14167 2.05255 3.08349 -1.08242 0.97142 1.56592 -2.61187 -0.56665 -3.12776 0.01019 3.13574 -0.00534 -0.00251 3.13959 3.13979 -0.00197 -0.00228 3.13914 -3.09780 0.00095 -3.14147 0.00037 -0.00017 -3.14152 0.00215 -3.13927 -3.13994 0.00183 3.13962 -0.00283 -0.00148 3.13925 3.14138 -0.00028 -0.00038 3.14115 1.64184 -0.43408 -2.58820 -1.48944 2.71782 0.56371 -3.13703 0.00261 -0.00559 3.13405 3.13664 -0.00185 0.00519 -3.13329 3.14035 -0.00117 -0.00149 3.14017 -3.14000 0.00201 0.00185 -3.13933 -0.00030 3.14087 -3.14100 0.00017 0.00266 -3.13847 -3.13697 0.00508 -0.00187 3.13849 3.13660 -0.00622 1.97021 -1.13071 -0.08800 3.09427 -2.23896 0.94331 0.00074 -3.14064 -3.14131 0.00049 -0.00114 3.14025 -3.14150 -0.00011 0.00003 -0.00001 0.00000 0.00001 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 0.00000 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 0.00000 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 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00012 -0.00007 0.00003 -0.00001 0.00002 0.00001 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0.00004 0.00004 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00140 0.00142 0.00130 0.00141 0.00143 0.00131 0.00002 0.00004 0.00001 0.00003 -0.00005 -0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00003 0.00003 0.00000 0.00000 0.00019 0.00043 0.00003 0.00026 0.00016 0.00039 -0.00003 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 3.63432 3.61733 2.43036 2.48725 2.44575 2.44191 2.62927 2.60330 1.96906 2.76454 2.48419 2.78599 2.73115 2.71005 2.66897 2.85302 2.68098 2.68229 2.08348 2.08496 2.64323 2.69062 2.06545 2.62988 2.06226 2.06557 2.66925 2.07253 2.66833 2.07248 2.82348 2.07949 2.08584 2.67240 2.07026 2.67335 2.07033 2.07043 2.09158 1.73291 2.09076 2.17079 2.02163 2.13084 2.08517 2.06718 2.03215 2.16757 2.05183 2.06379 2.12612 2.10447 2.05259 2.13284 2.03682 2.11353 2.10419 2.10342 2.07553 1.90731 1.87928 1.85774 1.94676 1.95300 1.91613 2.07994 2.08413 2.11911 2.07803 2.09403 2.11113 2.11606 2.04775 2.11937 2.08703 2.07637 2.11979 2.10479 2.08637 2.09203 2.10440 2.08537 2.09342 1.92009 1.86229 1.86393 1.93926 1.96082 1.91339 2.09580 2.09232 2.09507 2.09609 2.09230 2.09480 2.08975 2.09670 2.09674 2.08819 2.14172 2.05251 3.08365 -1.08220 0.97162 1.56748 -2.61032 -0.56500 -3.12781 0.01023 3.13578 -0.00527 -0.00256 3.13957 3.13981 -0.00196 -0.00226 3.13915 -3.09765 0.00085 -3.14143 0.00040 -0.00013 -3.14148 0.00215 -3.13926 -3.13996 0.00182 3.13961 -0.00284 -0.00147 3.13926 3.14140 -0.00026 -0.00038 3.14115 1.64324 -0.43266 -2.58690 -1.48802 2.71926 0.56502 -3.13700 0.00266 -0.00557 3.13409 3.13659 -0.00187 0.00516 -3.13330 3.14035 -0.00117 -0.00149 3.14017 -3.14000 0.00201 0.00184 -3.13933 -0.00030 3.14086 -3.14100 0.00017 0.00268 -3.13847 -3.13697 0.00507 -0.00185 3.13852 3.13660 -0.00622 1.97040 -1.13028 -0.08797 3.09453 -2.23880 0.94370 0.00071 -3.14068 -3.14133 0.00047 -0.00113 3.14026 -3.14149 -0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000004 0.008615 0.002218 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.335280e-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 R39 1 1 2 3 4 5 6 6 6 7 8 9 10 10 11 12 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 20 21 21 22 22 23 24 13 20 7 7 9 9 8 10 32 11 24 14 11 16 15 13 18 19 25 26 15 17 27 17 28 29 21 30 22 31 24 33 34 23 35 23 36 38 37 1.9231 1.9143 1.2861 1.3162 1.2942 1.2922 1.3913 1.3776 1.042 1.463 1.3146 1.4743 1.4452 1.4341 1.4124 1.5098 1.4187 1.4194 1.1025 1.1033 1.3987 1.4238 1.093 1.3917 1.0913 1.0931 1.4125 1.0967 1.412 1.0967 1.4941 1.1004 1.1038 1.4142 1.0955 1.4147 1.0956 1.0956 1.1068 -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 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 13 8 8 10 2 2 3 6 4 4 5 6 6 11 7 7 10 13 13 18 1 1 1 12 12 25 9 9 15 11 11 14 10 10 17 14 14 16 12 12 21 12 12 22 1 1 1 24 24 33 18 18 23 19 19 23 21 21 22 8 8 20 1 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 20 10 32 32 3 11 11 24 5 14 14 11 16 16 10 15 15 18 19 19 12 25 26 25 26 26 15 17 17 14 27 27 17 28 28 16 29 29 21 30 30 22 31 31 24 33 34 33 34 34 23 35 35 23 36 36 22 38 38 20 37 37 99.2862 119.7933 124.3757 115.8307 122.0875 119.4702 118.4423 116.4327 124.1917 117.562 118.2462 121.8161 120.5793 117.6046 122.2021 116.6987 121.0991 120.5579 120.5197 118.9198 109.2822 107.6777 106.4453 111.5364 111.8971 109.784 119.1706 119.4111 121.4182 119.0588 119.982 120.9591 121.2404 117.3293 121.4303 119.5787 118.9677 121.4536 120.595 119.5404 119.8645 120.5726 119.4831 119.9441 110.0212 106.6885 106.7912 111.1138 112.3495 109.6315 120.0805 119.8812 120.0383 120.0974 119.8798 120.0228 119.734 120.1322 120.1338 119.6455 122.7087 117.6024 -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 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 20 20 20 13 13 13 10 32 8 8 32 32 2 2 3 3 6 6 4 4 5 5 6 6 16 16 6 6 11 11 7 7 10 10 18 18 18 19 19 19 13 13 19 19 13 13 18 18 9 9 17 17 9 9 15 15 10 10 28 28 12 12 30 30 12 12 31 31 1 1 33 33 34 34 18 18 35 35 19 19 36 1 1 1 1 1 1 6 6 6 6 6 6 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 13 13 13 20 20 20 8 8 10 10 10 10 11 11 11 11 24 24 14 14 14 14 11 11 11 11 16 16 16 16 15 15 15 15 13 13 13 13 13 13 18 18 18 18 19 19 19 19 15 15 15 15 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 24 24 24 24 24 24 23 23 23 23 23 23 23 12 25 26 24 33 34 24 24 11 16 11 16 10 15 10 15 20 37 15 17 15 17 7 15 7 15 17 28 17 28 14 27 14 27 1 25 26 1 25 26 21 30 21 30 22 31 22 31 11 27 11 27 16 29 16 29 14 29 14 29 23 35 23 35 23 36 23 36 8 37 8 37 8 37 22 38 22 38 21 38 21 176.671 -62.018 55.6585 89.7207 -149.6493 -32.4669 -179.2073 0.584 179.6647 -0.306 -0.144 179.8854 179.8968 -0.1131 -0.1307 179.8594 -177.4909 0.0545 -179.9929 0.021 -0.0097 -179.9957 0.123 -179.8666 -179.9055 0.1048 179.8871 -0.1621 -0.0848 179.866 179.9881 -0.0158 -0.0217 179.9744 94.0706 -24.8711 -148.2928 -85.3385 155.7198 32.2981 -179.7384 0.1497 -0.32 179.5681 179.716 -0.1059 0.2974 -179.5245 179.9288 -0.0672 -0.0854 179.9186 -179.9085 0.1152 0.1057 -179.8706 -0.0171 179.9586 -179.9659 0.0098 0.1524 -179.8212 -179.7353 0.291 -0.1073 179.8223 179.7139 -0.3566 112.8845 -64.785 -5.0422 177.2883 -128.2828 54.0477 0.0426 -179.9456 -179.9837 0.028 -0.065 179.9232 -179.9945 -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|-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 0 332.2498999999998 AuxInfo=1/0/N:23,21,22,18,19,17,16,24,20,15,13,12,14,10,11,8,6,9,7,4,5,2,3,1/E:(2,3)(4,5)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1,22.1,23.1/rA:38SO1O1O1O1NNN2NC3C3C3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s2s3;s6;s4s5;s6;s7s10;;s1s12;s9;s11s14;s10;s14s16;s12;s12;s1;s18;s19;s21s22;s8s20;s13;s13;s15;s16;s17;s18;s19;s6;s20;s20;s21;s22;s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.562136 0.000000 6.632310 2.157529 0.000000 10.051430 6.156854 7.029099 0.000000 10.620163 4.771446 6.205647 2.164645 0.000000 4.711417 4.140541 2.583121 6.321246 6.341087 0.000000 7.384587 1.215557 1.235236 5.988054 5.005750 2.928353 0.000000 3.602956 5.523242 3.889422 6.895558 7.285379 1.383753 4.311935 0.000000 9.748196 4.984633 6.025346 1.220222 1.219822 5.674951 4.918696 6.457311 0.000000 5.826839 3.623498 2.826099 4.964343 4.986043 1.381948 2.544901 2.378035 4.293032 0.000000 7.048630 2.300427 2.307828 4.730047 4.146274 2.440410 1.454749 3.697546 3.776262 1.435315 0.000000 2.619320 10.096437 8.044943 12.459333 12.813514 6.731247 9.010105 5.877789 12.047369 7.977360 9.008327 0.000000 1.823361 9.225898 7.133908 11.517447 11.890494 5.661231 8.093138 4.732851 11.104077 6.950028 8.037967 1.494672 0.000000 8.370301 4.071284 4.731176 2.301961 2.302731 4.206014 3.728445 5.025442 1.469031 2.824136 2.428508 10.637728 9.672077 0.000000 8.223978 2.684777 3.560050 3.557234 2.733907 3.723842 2.444093 4.840829 2.476520 2.462882 1.413167 10.288093 9.336347 1.386582 0.000000 6.084527 4.763423 4.252883 4.099510 4.721004 2.459553 3.826596 2.797471 3.752500 1.434495 2.463637 8.479870 7.453396 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AuxInfo=1/0/N:23,21,22,18,19,17,16,24,20,15,13,12,14,10,11,8,6,9,7,4,5,2,3,1/E:(2,3)(4,5)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1,22.1,23.1/rA:38SO1O1O1O1NNN2NC3C3C3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s2s3;s6;s4s5;s6;s7s10;;s1s12;s9;s11s14;s10;s14s16;s12;s12;s1;s18;s19;s21s22;s8s20;s13;s13;s15;s16;s17;s18;s19;s6;s20;s20;s21;s22;s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.707339 0.000000 6.653226 2.277009 0.000000 10.270555 6.276837 7.175740 0.000000 10.838347 4.801384 6.317918 2.285712 0.000000 4.818642 4.235760 2.606184 6.385503 6.410793 0.000000 7.472650 1.286077 1.316196 6.064812 5.034355 2.951908 0.000000 3.738547 5.626485 3.906380 6.963455 7.375302 1.391335 4.343161 0.000000 9.919967 5.026670 6.107191 1.294228 1.292204 5.690104 4.924456 6.486809 0.000000 5.960219 3.701475 2.860767 5.038984 5.058548 1.377610 2.546074 2.395485 4.312547 0.000000 7.179846 2.376028 2.388889 4.792049 4.180736 2.466947 1.462960 3.734362 3.770747 1.445248 0.000000 2.809844 10.297240 8.105061 12.854835 13.167420 6.953293 9.174785 6.139612 12.372687 8.233236 9.249894 0.000000 1.923091 9.275122 7.050961 11.724102 12.059113 5.728402 8.101246 4.851666 11.242597 7.039680 8.111646 1.509767 0.000000 8.529718 4.132628 4.808804 2.369455 2.376243 4.215866 3.735827 5.048594 1.474291 2.838282 2.422872 10.943361 9.796106 0.000000 8.374688 2.733942 3.643411 3.633205 2.768849 3.752376 2.447802 4.883632 2.477951 2.488408 1.412364 10.559036 9.431992 1.398741 0.000000 6.244203 4.838632 4.289782 4.165131 4.808543 2.442246 3.826546 2.798634 3.776076 1.434098 2.462957 8.788565 7.590979 2.433136 2.839944 0.000000 7.567835 5.016802 5.080908 2.773889 3.662551 3.715589 4.288849 4.190301 2.502471 2.462430 2.827004 10.136959 8.967409 1.423801 2.461702 1.391676 0.000000 3.649222 10.101669 7.976815 13.123529 13.243846 7.205380 9.077527 6.619249 12.548881 8.457423 9.312825 1.418707 2.543632 11.131436 10.624589 9.151865 10.463710 0.000000 3.555446 11.631530 9.444396 13.814667 14.287369 8.109754 10.479826 7.158516 13.425356 9.358690 10.459461 1.419398 2.543743 12.017226 11.736005 9.775395 11.110621 2.444386 0.000000 1.914265 7.827877 5.816134 9.167015 9.772532 3.689922 6.549125 2.429698 8.823944 4.824684 6.132727 4.293143 2.924170 7.419659 7.313021 5.057121 6.417329 5.174725 5.068426 0.000000 4.836430 11.264540 9.204324 14.293689 14.409889 8.519786 10.290064 7.949637 13.730692 9.731786 10.551777 2.459221 3.843198 12.339814 11.835209 10.403063 11.683180 1.412504 2.824158 6.494083 0.000000 4.765357 12.655293 10.502372 14.930682 15.374716 9.297275 11.546593 8.403766 14.536170 10.524585 11.576665 2.459128 3.842767 13.144516 12.842577 10.955472 12.265824 2.823787 1.412023 6.409025 2.446559 0.000000 5.303258 12.491200 10.398374 15.157963 15.435110 9.482450 11.464103 8.755898 14.681523 10.695995 11.621853 2.843387 4.353142 13.296595 12.891375 11.244441 12.532608 2.448965 2.449188 7.026631 1.414172 1.414670 0.000000 2.802696 6.348676 4.324061 8.275953 8.611882 2.300501 5.075487 1.314582 7.770090 3.565151 4.767356 4.965954 3.610119 6.317593 6.028358 4.112101 5.503652 5.520613 6.010102 1.494086 6.892393 7.290131 7.674412 0.000000 2.490289 8.471555 6.216306 11.438925 11.579524 5.214831 7.345113 4.558610 10.850393 6.571161 7.514926 2.171881 1.102531 9.384413 8.882384 7.306682 8.685985 2.686669 3.431898 3.065716 4.082245 4.607022 4.868546 3.290649 0.000000 2.473242 9.834733 7.598081 12.088174 12.513327 6.155346 8.637862 5.173217 11.655729 7.463768 8.594458 2.176959 1.103313 10.212841 9.904977 7.938293 9.320651 3.413407 2.721659 2.984446 4.595806 4.107309 4.874826 3.909664 1.804534 0.000000 9.297306 2.377029 3.951776 3.985670 2.450597 4.638302 2.640556 5.858700 2.702354 3.476823 2.175369 11.358095 10.264057 2.173475 1.092982 3.932924 3.455397 11.332387 12.581577 8.278640 12.516547 13.658289 13.631619 6.937947 9.645875 10.767651 0.000000 5.572644 5.804110 4.944984 4.841156 5.786994 2.644831 4.702487 2.414270 4.670064 2.164395 3.442163 8.243310 7.036147 3.435256 3.930969 1.091302 2.170628 8.740854 9.122388 4.351187 9.988779 10.323953 10.721169 3.677877 6.891724 7.311516 5.023940 0.000000 8.019207 6.074467 6.160455 2.425839 3.980557 4.611365 5.380711 4.850150 2.697185 3.461346 3.919550 10.694399 9.537519 2.174729 3.437616 2.172337 1.093053 11.100088 11.573284 6.879085 12.296572 12.725084 13.063513 6.153768 9.360696 9.841410 4.340210 2.531110 0.000000 3.736664 9.152371 7.057182 12.521796 12.489172 6.542484 8.180302 6.139798 11.867357 7.783021 8.523398 2.179406 2.748867 10.449940 9.846100 8.599520 9.892091 1.096729 3.438785 5.052443 2.177330 3.920508 3.441643 5.096555 2.467890 3.733760 10.494120 8.304291 10.603909 0.000000 3.570766 11.951615 9.758550 13.778645 14.387824 8.209898 10.753716 7.133276 13.463456 9.438869 10.626444 2.179387 2.747734 12.067175 11.878156 9.741767 11.073872 3.438260 1.096705 4.855545 3.920854 2.177734 3.442405 5.999217 3.766676 2.527829 12.774809 9.002737 11.466507 4.344916 0.000000 5.050950 3.780620 1.779970 7.057090 6.773561 1.041987 2.527822 2.158393 6.221604 2.057775 2.609733 6.827132 5.651353 4.767184 4.015060 3.358505 4.518219 6.933933 8.082429 4.075571 8.243133 9.230462 9.304688 2.584394 4.963556 6.137453 4.722081 3.676669 5.490240 6.161246 8.282318 0.000000 2.466813 8.166381 6.330556 8.699671 9.548487 3.931720 6.881156 2.545143 8.504317 4.832357 6.236878 5.082138 3.823651 7.172444 7.274854 4.744214 6.024914 6.022950 5.677258 1.100416 7.273606 6.989147 7.697177 2.151209 4.114464 3.800170 8.303039 3.867808 6.328074 5.974127 5.336955 4.550900 0.000000 2.470529 8.400066 6.320638 9.947660 10.520984 4.385638 7.140432 3.219779 9.592305 5.564734 6.822777 4.250737 2.793499 8.185071 8.033468 5.852510 7.207338 5.280572 4.924271 1.103777 6.606924 6.324975 7.054295 2.169057 2.949103 2.470539 8.972817 5.163587 7.671083 5.243070 4.583931 4.650928 1.801495 0.000000 5.642331 11.307150 9.338987 14.620249 14.602056 8.914880 10.420393 8.490205 13.998792 10.085023 10.785268 3.449360 4.718763 12.631047 12.050001 10.833961 12.074394 2.176523 3.919689 7.268529 1.095534 3.440422 2.179712 7.495128 4.778252 5.542432 12.658929 10.509153 12.733235 2.504425 5.016384 8.556235 8.073970 7.445977 0.000000 5.534267 13.673780 11.518579 15.711315 16.257225 10.202846 12.543873 9.235148 15.376529 11.412851 12.515220 3.449459 4.718447 13.999843 13.761802 11.762264 13.061316 3.919350 2.176101 7.133561 3.440268 1.095567 2.180021 8.136770 5.562112 4.813229 14.606942 11.070268 13.461087 5.016071 2.505247 10.191764 7.614935 6.997828 4.347227 0.000000 3.127561 6.081873 3.885650 8.878288 8.951940 2.551483 4.867937 2.127351 8.236811 3.927140 4.888420 4.697201 3.383043 6.763329 6.251084 4.774434 6.141375 5.072538 5.893362 2.233770 6.467010 7.129104 7.377222 1.106812 2.747125 3.780903 7.047123 4.535164 6.907527 4.504673 6.023014 2.365318 3.131003 2.591712 6.987694 8.051651 0.000000 6.343724 13.402275 11.348953 16.092564 16.357814 10.500483 12.407962 9.798381 15.619181 11.691767 12.588633 3.939007 5.448763 14.251937 13.841851 12.236393 13.503007 3.442170 3.442266 8.100520 2.180792 2.181257 1.095621 8.741310 5.944092 5.950455 14.561843 11.721127 14.024459 4.346789 4.347608 10.310213 8.743506 8.142081 2.512572 2.512855 8.438658 0.000000 0.5269490 0.0589933 0.0555520 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= 247 247 247 247 247 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 15576 NPrTT= 79946 LenC2= 11166 LenP2D= 34297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.31D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 247 247 247 247 247 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1495.70989681658 -1495.82356448611 -0.113667669526 -1489.03583127790 6.787733208212 -1495.87164742057 -6.835816142673 -1496.12153834003 -0.249890919463 -1496.00629037185 0.115247968183 -1496.14504924338 -0.138758871526 -1496.23952850427 -0.094479260897 -1496.27197240809 -0.032443903812 -1496.27888195236 -0.006909544277 -1496.27978134888 -0.000899396519 -1496.28008489233 -0.000303543446 -1496.28012231682 -0.000037424494 -1496.28010791143 0.000014405396 -1496.28010164506 0.000006266370 -1496.28010941586 -0.000007770800 -1496.28010957288 -0.000000157023 -1496.28010977099 -0.000000198113 -1496.28010984722 -0.000000076222 -1496.28010985557 -0.000000008352 -1496.28010985655 -0.000000000985 -1496.28010985678 -0.000000000221 -1496.28010985671 0.000000000061 -1496.28010986 23 1.491810436949e+03 -7.401444088552e+03 2.467553720679e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509945. IVT= 250466 IEndB= 250466 NGot= 939524096 MDV= 208640980 LenX= 208640980 LenY= 208564363 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.18017129e+00 2.97753856e-01 1.31734510e+00 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 16 8 8 8 8 7 7 7 7 6 6 6 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 -0.002946574 0.024512789 -0.023154614 0.071133274 -0.060133113 -0.034165904 -0.087922477 -0.029551367 0.022326016 0.020572714 0.095947733 0.011922007 0.061457891 -0.069922855 -0.032798185 -0.008764749 -0.003540080 -0.000369682 0.012869750 0.069360780 0.009022317 0.006933035 0.003231419 -0.000029863 -0.065505510 -0.023240694 0.016218087 -0.007200517 -0.010741503 0.000407785 0.012051706 0.021539563 0.000260332 -0.004317856 -0.008446985 0.006843522 -0.008380234 -0.015670181 0.015515299 -0.016431170 0.006436266 0.006417011 0.006841735 -0.016646322 -0.005323131 -0.022066430 -0.001672844 0.006450929 0.021828566 0.007804850 -0.005353463 0.003317153 -0.002863280 -0.000857739 0.000180682 0.003209982 0.003762824 0.017369713 0.008132040 0.021697245 0.000377876 -0.006728154 -0.009151194 -0.007974182 0.007903796 0.001089505 -0.007519753 0.000517115 -0.006909329 0.001641950 0.006740252 0.008086974 0.000257432 0.000166629 -0.002902525 0.000359982 0.002676477 -0.001798712 -0.005152563 0.005422862 0.002678486 0.000458046 -0.004539963 -0.000871637 -0.001250273 -0.003386025 -0.000262769 0.004234056 -0.003311534 0.000485390 0.000696407 0.002520367 0.004443081 0.010280752 0.009937114 -0.000413962 0.000925756 -0.010066067 -0.002419020 -0.004475962 -0.001227039 -0.002374304 -0.000129642 -0.002747358 -0.003435071 -0.003405930 0.002800627 0.000442883 0.003268433 -0.004536859 -0.002240853 -0.003613087 0.000111561 -0.003237740 0.095947733 0.021993904 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1496.31841526274 -1496.31847847266 -0.000063209925 -1496.31847857994 -0.000000107278 -1496.31847844731 0.000000132630 -1496.31847866851 -0.000000221196 -1496.31847874566 -0.000000077157 -1496.31847874691 -0.000000001246 -1496.31847874697 -0.000000000055 -1496.31847874698 -0.000000000015 -1496.31847874704 -0.000000000056 -1496.31847875 10 1.490271883127e+03 -7.322807742267e+03 2.429261594732e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509945. IVT= 250466 IEndB= 250466 NGot= 939524096 MDV= 208640980 LenX= 208640980 LenY= 208564363 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 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 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 -88.100487 -18.818472 -18.817927 -18.803429 -18.803146 -14.230076 -14.215431 -14.097556 -14.076236 -10.016106 -10.003521 -9.989000 -9.980393 -9.964351 -9.959312 -9.958584 -9.950983 -9.949824 -9.935878 -9.921313 -9.921115 -9.920401 -9.920172 -9.919972 -7.700537 -5.724172 -5.719556 -5.709199 -1.125109 -1.112475 -0.982006 -0.966824 -0.957209 -0.861052 -0.821389 -0.795807 -0.778923 -0.754120 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22.292961 22.402974 22.506268 22.520320 22.537724 22.541948 22.574867 22.605782 22.608535 22.647731 22.654374 22.665640 22.724263 22.759504 31.319493 31.348136 31.426782 31.489545 41.438383 41.445565 41.531892 41.560827 191.583946 121.096353 29.116939 29.116628 29.116820 29.116851 22.047061 22.046806 22.043992 22.046922 15.955534 15.954102 15.953993 15.955570 15.952914 15.954150 15.956480 15.956564 15.953964 15.955951 15.954964 15.955270 15.955904 15.956036 15.956382 18.393951 17.454072 17.461121 17.474613 2.477160 2.490663 2.100172 2.715376 2.813791 1.748713 1.831220 1.492927 1.940843 1.707938 1.783126 1.625034 1.606665 2.053707 1.891721 1.846667 1.622341 1.888550 1.820984 1.430396 1.975202 1.531773 1.698617 1.461274 2.422077 1.644190 1.777657 2.132145 1.040446 1.706505 2.414872 1.231590 1.328897 1.775621 1.598900 1.422822 1.399435 1.352588 1.503821 1.228934 1.196204 1.250065 1.337608 1.442376 1.324485 1.173050 1.451447 1.365858 1.520383 1.762282 2.131521 1.926746 1.771004 2.282819 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2.342025 2.393211 2.494123 2.318162 2.596852 2.513956 2.567246 2.581137 2.512625 2.299039 2.397540 2.394709 2.442787 2.274706 2.532216 2.611194 2.686858 2.638051 3.043847 2.945994 2.975263 2.994935 2.770523 2.690743 2.910224 2.878701 2.794133 2.861756 3.000476 2.870545 2.747865 2.895715 2.913335 2.812372 2.916517 2.739379 2.567095 2.752819 2.833662 2.701266 2.731634 2.690966 2.711958 2.679444 2.687732 3.950102 3.616276 3.929646 3.191662 2.918945 3.995368 4.852479 4.883418 5.354979 5.359216 13.875411 13.845645 13.868960 29.694771 57.414102 57.408448 57.410737 57.410402 57.413298 57.406430 57.404037 57.390142 57.396407 57.397231 57.384507 57.395308 57.400546 57.383708 57.380738 80.066301 80.067433 80.088517 80.049371 105.850868 105.851560 105.838855 105.837523 495.134315 1.490271883127D+03 PT7322S 2018-01-11T06:43:41.000+01:00 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 S O O O O N N N N C C C 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 0.261310 -0.163746 -0.244967 -0.186564 -0.183581 -0.435417 0.046745 0.044454 0.029795 0.329973 0.204460 0.470641 -0.857259 0.415107 -0.518325 -0.281563 -0.366415 -0.374133 -0.368417 -0.752942 -0.220518 -0.220749 -0.238860 -0.170308 0.263860 0.274060 0.327139 0.293300 0.289619 0.238860 0.242129 0.356934 0.293372 0.262275 0.233277 0.232960 0.237360 0.236135 0.00000 -14.23008 -14.21543 -14.09756 -14.07624 -10.01611 -10.00352 -9.98900 -9.98039 -9.96435 -9.95931 -9.95858 -9.95098 -9.94982 -9.93588 -9.92131 -9.92112 -9.92040 -9.92017 -9.91997 -7.70054 -5.72417 -5.71956 -5.70920 -1.12511 -1.11248 -0.98201 -0.96682 -0.95721 -0.86105 -0.82139 -0.79581 -0.77892 -0.75412 -0.73909 -0.71372 -0.68864 -0.67709 -0.66572 -0.64415 -0.61866 -0.58627 -0.56867 -0.56118 -0.55214 -0.53684 -0.52852 -0.51551 -0.50147 -0.48782 -0.48481 -0.47860 -0.47402 -0.47303 -0.45044 -0.43786 -0.43199 -0.42999 -0.42781 -0.42600 -0.41588 -0.40829 -0.40126 -0.39373 -0.38830 -0.37476 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0.64397 0.64996 0.65856 0.66136 0.66414 0.67508 0.68088 0.69187 0.71106 0.71711 0.72070 0.73617 0.76346 0.77645 0.79609 0.81061 0.83257 0.84447 0.86815 0.88807 0.89341 0.89924 0.90217 0.91862 0.92985 0.94476 0.94610 0.95655 0.96717 0.99151 1.01292 1.03528 1.04367 1.06255 1.07161 1.07653 1.09637 1.10143 1.14111 1.14691 1.17242 1.20941 1.21990 1.22633 1.28601 1.28768 1.29453 1.33373 1.36480 1.40202 1.41650 1.46715 1.48395 1.54790 1.57804 1.71980 1.76562 5.13152 5.13995 5.22993 7.35260 22.20670 22.29296 22.40297 22.50627 22.52032 22.53772 22.54195 22.57487 22.60578 22.60854 22.64773 22.65437 22.66564 22.72426 22.75950 31.31949 31.34814 31.42678 31.48954 41.43838 41.44557 41.53189 41.56083 191.58395 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 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74111 1.22726 0.97877 1.00799 1.08294 0.87986 1.79207 1.80131 1.79992 0.21245 0.21103 0.21124 0.61046 0.72877 0.71172 0.46524 0.69973 0.64786 1.13277 0.85880 0.99289 0.93352 1.11006 1.14691 1.02822 0.30826 0.32920 0.34409 1.13272 0.85890 0.98193 0.94220 0.89329 1.31410 1.09144 0.19936 0.44847 0.40348 1.13276 0.85882 0.99143 0.92915 1.31885 0.89654 1.06952 0.43118 0.20302 0.37827 1.13277 0.85882 0.99180 0.92980 1.16471 1.09261 1.02748 0.34761 0.30643 0.35251 1.15917 0.83100 0.83173 0.76297 0.96561 1.00173 1.12248 0.14090 0.20580 0.40151 1.15965 0.83049 0.89106 0.65193 0.94238 0.99602 0.97273 0.07701 0.16858 0.28416 1.15992 0.83014 0.90631 0.74971 0.93640 1.06542 0.86441 -0.00665 0.22298 0.24348 1.15965 0.83048 0.89346 0.64524 0.99749 0.94778 0.96676 0.18062 0.07063 0.29131 1.17439 0.81398 0.77188 0.31298 0.84274 0.93924 0.79093 -0.03587 -0.07349 0.14983 1.17428 0.81399 0.75548 0.36738 0.92878 0.77702 0.89571 -0.11012 -0.06629 0.19881 1.17440 0.81404 0.75475 0.38173 0.86737 0.85283 0.86244 -0.11103 -0.00987 -0.07771 1.17433 0.81412 0.71419 0.86509 0.85485 0.87117 0.91696 0.14758 0.23561 0.22433 1.17433 0.81401 0.76388 0.36232 0.79120 0.93611 0.86463 -0.06423 -0.27205 0.18288 1.17436 0.81397 0.75584 0.61350 0.92119 0.94704 0.75312 0.16919 0.16588 0.18292 1.17432 0.81409 0.75115 0.55873 0.93325 0.90140 0.80009 0.05923 0.07619 0.22527 1.17441 0.81400 0.75806 0.57674 0.91060 0.95421 0.74077 0.10729 0.13863 0.19313 1.17441 0.81406 0.75441 0.54727 0.90205 0.84588 0.85775 0.16412 0.20853 0.11147 1.17441 0.81406 0.75428 0.54886 0.88442 0.84338 0.87792 0.05369 0.19018 0.22495 1.17430 0.81421 0.71645 0.81408 0.86261 0.92953 0.86720 0.16475 0.20497 0.16908 1.17442 0.81416 0.75686 0.51709 0.88207 0.84567 0.87502 0.01028 0.16467 0.17763 1.17442 0.81416 0.75691 0.51637 0.89909 0.84582 0.85787 0.12510 0.16700 0.06115 1.17443 0.81417 0.75690 0.53248 0.90161 0.83190 0.86550 0.13613 0.10045 0.11985 1.17445 0.81425 0.77886 0.43298 0.86234 0.93036 0.77432 -0.00789 0.16491 0.20366 0.51181 0.22648 0.51023 0.22368 0.49610 0.16774 0.50668 0.19449 0.50487 0.20128 0.51564 0.25026 0.51535 0.24743 0.46260 0.18937 0.50513 0.20951 0.50542 0.23324 0.51551 0.25355 0.51556 0.25426 0.51147 0.25742 0.51538 0.25155 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 S O O O O N N N N C C C 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 0.190275 -0.184707 -0.265886 -0.209553 -0.204538 -0.422892 0.025995 0.027897 0.016590 0.313385 0.264975 0.491056 -0.818221 0.446917 -0.497028 -0.293723 -0.367824 -0.379945 -0.366167 -0.717181 -0.217880 -0.217876 -0.233424 -0.128246 0.261704 0.266090 0.336168 0.298831 0.293847 0.234102 0.237216 0.348027 0.285367 0.261344 0.230941 0.230186 0.231107 0.233069 0.00000 -3.43231708e+00 4.20005357e-01 1.29668629e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.7241 1.0675 3.2958 9.3868 -179.4809 -160.3214 -139.8610 2.0732 6.6503 2.8578 -19.5931 -0.4336 20.0267 2.0732 6.6503 2.8578 -491.3452 30.1766 -19.4259 -9.8673 -24.2866 26.3417 9.5490 -11.3313 8.7864 -26.8376 -23106.2873 -2016.9923 -804.1967 -584.7630 957.4204 423.0505 -198.4946 48.6293 -162.0145 -4135.2224 -3508.0438 -426.8912 107.9261 67.6616 126.4951 0 -1496.3184787 6.935E-9 8.389E-6 -14.566989,-0.3224015,14.8893905,1.5413696,4.9443181,2.1246769 C01 [X(C15H14N4O4S1)] -3.4323171 0.4200054 1.2966863 @ 0.000033752 0.000012198 -0.000002241 0.000004781 -0.000001695 -0.000001186 -0.000007937 0.000000922 0.000002712 -0.000002766 0.000003713 0.000004015 -0.000004426 0.000004357 0.000003972 0.000005507 -0.000003844 -0.000001366 0.000009034 0.000006824 -0.000001849 -0.000006947 0.000006608 0.000004489 0.000013692 -0.000000971 -0.000004664 -0.000005405 0.000001738 0.000000274 0.000005012 -0.000016499 -0.000004241 0.000011469 -0.000001194 0.000000489 -0.000035463 -0.000028387 0.000011901 -0.000000311 -0.000008074 -0.000000352 -0.000008054 0.000018728 0.000007191 0.000001977 -0.000000458 0.000000517 -0.000003826 0.000007028 0.000004021 -0.000005626 -0.000000715 -0.000006515 0.000001584 -0.000002444 -0.000000983 -0.000034192 0.000022213 -0.000016982 0.000004814 -0.000002762 -0.000000981 -0.000002867 0.000000425 -0.000001231 -0.000002652 0.000001104 0.000000062 0.000016958 -0.000007269 0.000001759 0.000006573 0.000001429 -0.000001315 -0.000000272 0.000001596 -0.000001395 -0.000000078 -0.000001642 0.000000255 -0.000003297 -0.000001104 0.000001563 0.000000586 0.000000817 0.000000983 0.000002408 -0.000002249 -0.000000581 -0.000000757 -0.000000532 0.000001957 0.000000802 0.000001911 -0.000001387 0.000005156 -0.000003820 0.000007272 0.000006109 -0.000003600 0.000003432 0.000000783 -0.000001634 -0.000002557 -0.000000885 -0.000000585 -0.000000475 -0.000004775 -0.000000822 -0.000003228 -0.000000463 -0.000001308 -0.000003336 332.2498999999998 AuxInfo=1/0/N:23,21,22,18,19,17,16,24,20,15,13,12,14,10,11,8,6,9,7,4,5,2,3,1/E:(2,3)(4,5)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1,22.1,23.1/rA:38SO1O1O1O1NNN2NC3C3C3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s2s3;s6;s4s5;s6;s7s10;;s1s12;s9;s11s14;s10;s14s16;s12;s12;s1;s18;s19;s21s22;s8s20;s13;s13;s15;s16;s17;s18;s19;s6;s20;s20;s21;s22;s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000238678 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H14N4O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.2498999999998 0 1 AuxInfo=1/0/N:23,21,22,18,19,17,16,24,20,15,13,12,14,10,11,8,6,9,7,4,5,2,3,1/E:(2,3)(4,5)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1,22.1,23.1/rA:38SO1O1O1O1NNN2NC3C3C3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s2s3;s6;s4s5;s6;s7s10;;s1s12;s9;s11s14;s10;s14s16;s12;s12;s1;s18;s19;s21s22;s8s20;s13;s13;s15;s16;s17;s18;s19;s6;s20;s20;s21;s22;s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32467.inp" -scrdir="/scratch/" chk=000238678-Freq.chk nprocshared=4 mem=7GB #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 000238678 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 32 16 16 16 16 14 14 14 14 12 12 12 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 0 0 0 2 2 2 2 0 0 0 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 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| 0.000131 0.000041 0.084455 0.027766 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.441294e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1906.9557428457 276 644 276 90 90 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 38 38 38 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 0 332.2498999999998 AuxInfo=1/0/N:23,21,22,18,19,17,16,24,20,15,13,12,14,10,11,8,6,9,7,4,5,2,3,1/E:(2,3)(4,5)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1,22.1,23.1/rA:38SO1O1O1O1NNN2NC3C3C3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s2s3;s6;s4s5;s6;s7s10;;s1s12;s9;s11s14;s10;s14s16;s12;s12;s1;s18;s19;s21s22;s8s20;s13;s13;s15;s16;s17;s18;s19;s6;s20;s20;s21;s22;s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.707339 0.000000 6.653226 2.277009 0.000000 10.270554 6.276837 7.175740 0.000000 10.838348 4.801384 6.317918 2.285713 0.000000 4.818642 4.235760 2.606184 6.385502 6.410793 0.000000 7.472650 1.286077 1.316196 6.064812 5.034355 2.951908 0.000000 3.738547 5.626486 3.906380 6.963455 7.375303 1.391335 4.343162 0.000000 9.919967 5.026670 6.107192 1.294228 1.292204 5.690104 4.924456 6.486809 0.000000 5.960218 3.701475 2.860767 5.038984 5.058549 1.377609 2.546074 2.395485 4.312548 0.000000 7.179846 2.376028 2.388890 4.792048 4.180736 2.466947 1.462960 3.734362 3.770747 1.445248 0.000000 2.809844 10.297240 8.105061 12.854835 13.167421 6.953294 9.174786 6.139612 12.372688 8.233236 9.249894 0.000000 1.923091 9.275121 7.050961 11.724102 12.059113 5.728403 8.101247 4.851666 11.242597 7.039679 8.111647 1.509767 0.000000 8.529718 4.132628 4.808805 2.369455 2.376243 4.215865 3.735827 5.048594 1.474291 2.838282 2.422871 10.943361 9.796107 0.000000 8.374689 2.733942 3.643411 3.633205 2.768849 3.752375 2.447802 4.883632 2.477951 2.488409 1.412364 10.559037 9.431992 1.398740 0.000000 6.244203 4.838633 4.289783 4.165130 4.808543 2.442247 3.826547 2.798634 3.776076 1.434099 2.462957 8.788566 7.590980 2.433136 2.839944 0.000000 7.567835 5.016802 5.080908 2.773889 3.662551 3.715589 4.288849 4.190301 2.502471 2.462431 2.827004 10.136959 8.967410 1.423801 2.461701 1.391676 0.000000 3.649222 10.101669 7.976816 13.123529 13.243847 7.205381 9.077528 6.619249 12.548882 8.457423 9.312825 1.418708 2.543632 11.131437 10.624590 9.151865 10.463710 0.000000 3.555447 11.631530 9.444397 13.814667 14.287369 8.109754 10.479827 7.158517 13.425357 9.358690 10.459461 1.419398 2.543743 12.017226 11.736006 9.775395 11.110622 2.444386 0.000000 1.914265 7.827878 5.816135 9.167015 9.772532 3.689923 6.549126 2.429698 8.823945 4.824684 6.132728 4.293143 2.924170 7.419659 7.313021 5.057121 6.417330 5.174725 5.068426 0.000000 4.836430 11.264540 9.204324 14.293689 14.409889 8.519787 10.290064 7.949637 13.730692 9.731786 10.551778 2.459221 3.843198 12.339814 11.835209 10.403063 11.683180 1.412504 2.824159 6.494083 0.000000 4.765357 12.655293 10.502372 14.930681 15.374716 9.297275 11.546593 8.403765 14.536170 10.524585 11.576665 2.459127 3.842767 13.144516 12.842577 10.955472 12.265824 2.823787 1.412023 6.409024 2.446558 0.000000 5.303258 12.491199 10.398374 15.157963 15.435110 9.482450 11.464104 8.755898 14.681523 10.695994 11.621853 2.843387 4.353142 13.296595 12.891375 11.244441 12.532608 2.448965 2.449188 7.026631 1.414172 1.414670 0.000000 2.802696 6.348675 4.324061 8.275952 8.611881 2.300501 5.075487 1.314581 7.770090 3.565150 4.767356 4.965955 3.610120 6.317593 6.028358 4.112101 5.503651 5.520613 6.010103 1.494087 6.892393 7.290131 7.674412 0.000000 2.490289 8.471555 6.216306 11.438926 11.579524 5.214832 7.345113 4.558611 10.850394 6.571161 7.514926 2.171881 1.102531 9.384414 8.882385 7.306683 8.685986 2.686669 3.431898 3.065716 4.082245 4.607021 4.868545 3.290650 0.000000 2.473242 9.834733 7.598081 12.088174 12.513328 6.155347 8.637862 5.173217 11.655730 7.463768 8.594459 2.176958 1.103313 10.212842 9.904978 7.938293 9.320651 3.413407 2.721659 2.984446 4.595806 4.107308 4.874825 3.909664 1.804534 0.000000 9.297306 2.377029 3.951777 3.985670 2.450597 4.638302 2.640556 5.858701 2.702354 3.476823 2.175369 11.358095 10.264058 2.173475 1.092982 3.932925 3.455397 11.332387 12.581577 8.278641 12.516548 13.658289 13.631619 6.937947 9.645876 10.767652 0.000000 5.572644 5.804110 4.944984 4.841156 5.786994 2.644831 4.702487 2.414270 4.670065 2.164395 3.442163 8.243310 7.036147 3.435256 3.930970 1.091302 2.170628 8.740855 9.122388 4.351187 9.988779 10.323952 10.721169 3.677876 6.891724 7.311516 5.023940 0.000000 8.019208 6.074467 6.160456 2.425839 3.980557 4.611365 5.380711 4.850150 2.697186 3.461347 3.919550 10.694400 9.537519 2.174729 3.437616 2.172337 1.093053 11.100088 11.573285 6.879086 12.296573 12.725084 13.063513 6.153768 9.360697 9.841411 4.340210 2.531111 0.000000 3.736664 9.152371 7.057182 12.521796 12.489172 6.542485 8.180302 6.139798 11.867357 7.783021 8.523399 2.179406 2.748867 10.449940 9.846100 8.599521 9.892091 1.096728 3.438785 5.052443 2.177330 3.920507 3.441642 5.096555 2.467891 3.733759 10.494121 8.304291 10.603910 0.000000 3.570766 11.951614 9.758549 13.778644 14.387824 8.209898 10.753716 7.133276 13.463456 9.438869 10.626444 2.179386 2.747734 12.067175 11.878156 9.741767 11.073872 3.438260 1.096705 4.855544 3.920854 2.177734 3.442405 5.999217 3.766675 2.527828 12.774809 9.002737 11.466507 4.344915 0.000000 5.050949 3.780620 1.779970 7.057090 6.773562 1.041987 2.527822 2.158393 6.221605 2.057775 2.609734 6.827132 5.651352 4.767185 4.015061 3.358506 4.518219 6.933932 8.082429 4.075572 8.243133 9.230461 9.304687 2.584393 4.963556 6.137453 4.722082 3.676669 5.490241 6.161246 8.282317 0.000000 2.466813 8.166380 6.330556 8.699671 9.548488 3.931721 6.881156 2.545142 8.504317 4.832357 6.236878 5.082138 3.823651 7.172444 7.274854 4.744214 6.024915 6.022950 5.677257 1.100415 7.273606 6.989147 7.697176 2.151209 4.114464 3.800169 8.303040 3.867808 6.328075 5.974126 5.336955 4.550900 0.000000 2.470530 8.400065 6.320638 9.947660 10.520984 4.385638 7.140432 3.219779 9.592305 5.564734 6.822777 4.250737 2.793499 8.185071 8.033468 5.852510 7.207338 5.280572 4.924271 1.103777 6.606925 6.324975 7.054295 2.169057 2.949104 2.470540 8.972817 5.163587 7.671083 5.243071 4.583931 4.650928 1.801495 0.000000 5.642331 11.307151 9.338988 14.620249 14.602056 8.914880 10.420394 8.490206 13.998793 10.085023 10.785269 3.449360 4.718763 12.631047 12.050002 10.833962 12.074394 2.176523 3.919689 7.268529 1.095534 3.440422 2.179712 7.495128 4.778253 5.542432 12.658930 10.509153 12.733235 2.504425 5.016384 8.556235 8.073970 7.445978 0.000000 5.534267 13.673780 11.518579 15.711315 16.257226 10.202846 12.543874 9.235148 15.376530 11.412851 12.515221 3.449459 4.718448 13.999843 13.761802 11.762264 13.061316 3.919351 2.176101 7.133561 3.440269 1.095567 2.180021 8.136770 5.562112 4.813229 14.606943 11.070268 13.461088 5.016071 2.505247 10.191764 7.614935 6.997829 4.347227 0.000000 3.127561 6.081873 3.885650 8.878288 8.951941 2.551483 4.867937 2.127351 8.236811 3.927139 4.888420 4.697202 3.383044 6.763329 6.251085 4.774434 6.141375 5.072539 5.893362 2.233770 6.467011 7.129104 7.377222 1.106812 2.747126 3.780903 7.047123 4.535163 6.907527 4.504674 6.023014 2.365318 3.131003 2.591712 6.987694 8.051652 0.000000 6.343724 13.402275 11.348954 16.092564 16.357814 10.500483 12.407962 9.798381 15.619181 11.691766 12.588633 3.939007 5.448763 14.251937 13.841852 12.236394 13.503007 3.442170 3.442266 8.100520 2.180792 2.181257 1.095621 8.741310 5.944092 5.950455 14.561844 11.721127 14.024459 4.346789 4.347609 10.310212 8.743506 8.142081 2.512572 2.512855 8.438658 0.000000 C15H14N4O4S 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 0 332.2498999999998 AuxInfo=1/0/N:23,21,22,18,19,17,16,24,20,15,13,12,14,10,11,8,6,9,7,4,5,2,3,1/E:(2,3)(4,5)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1,22.1,23.1/rA:38SO1O1O1O1NNN2NC3C3C3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s2s3;s6;s4s5;s6;s7s10;;s1s12;s9;s11s14;s10;s14s16;s12;s12;s1;s18;s19;s21s22;s8s20;s13;s13;s15;s16;s17;s18;s19;s6;s20;s20;s21;s22;s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5269490 0.0589933 0.0555520 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= 15576 NPrTT= 79946 LenC2= 11166 LenP2D= 34297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.31D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 247 247 247 247 247 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1495.71280788643 -1495.83994782229 -0.127139935860 -1485.38019063216 10.459757190130 -1495.73831993920 -10.358129307039 -1495.75067623223 -0.012356293030 -1496.25875175869 -0.508075526458 -1496.21567992811 0.043071830575 -1496.04711278115 0.168567146958 -1496.04709859644 0.000014184717 -1492.86558903396 3.181509562480 -1493.33135573962 -0.465766705662 -1496.02244986556 -2.691094125940 -1493.24560473922 2.776845126344 -1496.01239734919 -2.766792609971 -1496.28461251330 -0.272215164109 -1496.28495565950 -0.000343146206 -1496.31153573151 -0.026580072010 -1496.31671584970 -0.005180118183 -1496.31817689921 -0.001461049515 -1496.31841443819 -0.000237538975 -1496.31844060045 -0.000026162264 -1496.31844226640 -0.000001665947 -1496.31844325843 -0.000000992031 -1496.31844331992 -0.000000061495 -1496.31844332202 -0.000000002100 -1496.31844332300 -0.000000000973 -1496.31844332310 -0.000000000099 -1496.31844332307 0.000000000025 -1496.31844332 28 1.490272160440e+03 -7.322808299390e+03 2.429261952781e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510397. IVT= 250918 IEndB= 250918 NGot= 939524096 MDV= 208640528 LenX= 208640528 LenY= 208563911 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= 38226 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741271042. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 1.93D+03 2.55D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 1.23D+03 8.73D+00. 114 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 3.38D+00 1.79D-01. 114 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 3.29D-03 5.02D-03. 98 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 6.58D-07 6.58D-05. 28 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 6.48D-11 1.30D-06. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 2.16D-14 2.18D-08. InvSVY: IOpt=1 It= 1 EMax= 2.34D-14 Solved reduced A of dimension 585 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 295.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 508.164 2.855 242.679 20.415 5.799 134.968 951.991 45.880 619.999 86.074 5.618 253.314 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3325.600S 2018-01-11T06:57:50.000+01:00 -88.10049 -18.81847 -18.81792 -18.80342 -18.80314 -14.23007 -14.21543 -14.09755 -14.07622 -10.01610 -10.00352 -9.98898 -9.98039 -9.96434 -9.95931 -9.95858 -9.95098 -9.94982 -9.93588 -9.92132 -9.92112 -9.92040 -9.92018 -9.91997 -7.70054 -5.72417 -5.71956 -5.70920 -1.12510 -1.11247 -0.98200 -0.96682 -0.95720 -0.86105 -0.82138 -0.79580 -0.77892 -0.75412 -0.73908 -0.71372 -0.68865 -0.67709 -0.66572 -0.64414 -0.61866 -0.58627 -0.56866 -0.56118 -0.55214 -0.53684 -0.52851 -0.51550 -0.50146 -0.48781 -0.48481 -0.47860 -0.47401 -0.47302 -0.45044 -0.43786 -0.43198 -0.42998 -0.42780 -0.42600 -0.41588 -0.40829 -0.40126 -0.39373 -0.38831 -0.37476 -0.36872 -0.36475 -0.36222 -0.33488 -0.31784 -0.31359 -0.31064 -0.29185 -0.29038 -0.28731 -0.28222 -0.27042 -0.26997 -0.26095 -0.25367 -0.24216 -0.24085 -0.23531 -0.22953 -0.21055 -0.15636 -0.14230 -0.09312 -0.06847 -0.06371 -0.05154 -0.04481 -0.01312 0.01242 0.02824 0.04824 0.05164 0.06597 0.06832 0.07795 0.07882 0.08919 0.09275 0.10899 0.11187 0.12179 0.12694 0.12801 0.13168 0.13667 0.14083 0.14719 0.15015 0.15199 0.15760 0.16100 0.17582 0.18283 0.18694 0.19368 0.20083 0.21629 0.21995 0.22994 0.23181 0.24409 0.24992 0.25360 0.25928 0.26592 0.27326 0.27450 0.27964 0.28282 0.28828 0.29333 0.29593 0.30649 0.30847 0.31601 0.32164 0.32456 0.33270 0.33534 0.34332 0.34498 0.34664 0.35145 0.35420 0.36038 0.36209 0.36492 0.36969 0.37716 0.38521 0.39022 0.39262 0.39759 0.40718 0.42099 0.43070 0.43613 0.44057 0.45091 0.46118 0.46568 0.47036 0.47281 0.48703 0.49227 0.50257 0.52024 0.53534 0.53803 0.54777 0.55898 0.56303 0.57122 0.57431 0.58098 0.59281 0.59534 0.60099 0.60774 0.61206 0.62653 0.64399 0.64996 0.65854 0.66134 0.66415 0.67509 0.68088 0.69192 0.71106 0.71712 0.72074 0.73618 0.76348 0.77645 0.79610 0.81064 0.83257 0.84449 0.86817 0.88809 0.89341 0.89925 0.90218 0.91861 0.92988 0.94474 0.94610 0.95655 0.96717 0.99152 1.01289 1.03529 1.04368 1.06255 1.07163 1.07657 1.09639 1.10142 1.14110 1.14692 1.17245 1.20941 1.21990 1.22635 1.28604 1.28770 1.29453 1.33375 1.36480 1.40202 1.41651 1.46716 1.48397 1.54789 1.57804 1.71980 1.76561 5.13152 5.13993 5.22995 7.35260 22.20671 22.29296 22.40298 22.50627 22.52033 22.53772 22.54196 22.57487 22.60579 22.60854 22.64773 22.65437 22.66565 22.72427 22.75950 31.31950 31.34814 31.42679 31.48955 41.43839 41.44557 41.53190 41.56083 191.58394 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 S O O O O N N N N C C C 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 0.190357 -0.184704 -0.265916 -0.209563 -0.204571 -0.422912 0.025986 0.027842 0.016549 0.313412 0.265066 0.491058 -0.818189 0.447056 -0.496888 -0.293944 -0.367823 -0.379919 -0.366172 -0.717269 -0.217882 -0.217862 -0.233410 -0.128161 0.261690 0.266074 0.336106 0.298849 0.293836 0.234088 0.237207 0.348034 0.285381 0.261363 0.230940 0.230176 0.231049 0.233066 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 20 21 22 23 24 S O O O O N N N N C C C C C C C C C C C C C C C 0.190357 -0.184704 -0.265916 -0.209563 -0.204571 -0.074878 0.025986 0.027842 0.016549 0.313412 0.265066 0.491058 -0.290425 0.447056 -0.160782 0.004905 -0.073987 -0.145831 -0.128966 -0.170525 0.013059 0.012313 -0.000344 0.102888 0.00000 -3.45725149e+00 -6.76878880e-01 -1.10851717e+00 5.08163791e+02 2.85531701e+00 2.42679121e+02 2.04153708e+01 5.79885825e+00 1.34967600e+02 -7.0193 -0.0014 -0.0012 -0.0007 1.1402 5.7190 9.4906 14.3469 16.0789 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.6619 13.9958 15.9120 36.4262 47.0903 58.7682 61.5852 72.4787 83.0013 94.4676 148.6035 161.9043 164.3248 169.2474 237.1532 245.6043 264.9183 292.7644 317.9525 323.5540 326.6335 370.0627 384.9138 401.8640 432.1766 445.5832 470.5714 502.4577 509.6263 515.9002 554.7721 609.6188 616.7663 645.2149 648.4974 652.3478 657.2371 678.4496 701.1691 706.8062 726.1831 754.5391 775.7431 803.6351 821.5268 825.8521 851.6336 863.5294 864.7887 888.9703 895.3552 926.0190 933.2756 964.1841 977.5690 989.9374 998.6179 1011.4094 1026.2961 1032.4506 1055.0407 1071.2585 1101.1281 1104.8485 1124.5595 1137.8619 1166.6816 1174.3399 1181.7962 1188.1288 1212.9366 1217.5680 1225.2618 1231.6948 1244.9369 1298.4353 1320.8977 1325.6353 1345.8294 1364.3201 1386.3028 1398.6249 1425.5647 1441.3026 1447.3789 1458.1713 1477.7408 1483.7908 1517.9873 1574.7638 1592.1754 1594.5369 1613.5195 1624.3863 3011.6971 3015.9922 3028.4913 3089.6685 3122.7145 3123.5404 3124.7174 3138.1215 3150.6431 3167.1634 3180.3565 3188.9096 3201.1283 3216.4317 5.3596 7.4698 4.7278 4.8197 6.5682 12.8452 8.2861 8.5145 9.3127 5.8921 6.6330 8.3143 6.5049 4.2809 4.7589 3.8541 6.2825 5.5066 5.8255 4.6353 2.6694 10.6558 7.1146 2.7939 6.4048 4.5527 3.7368 6.0961 5.2304 3.6747 5.5762 6.0410 6.3312 5.4123 5.2456 7.7110 5.3958 9.8613 1.6701 7.5834 5.0774 12.4737 2.0623 3.7174 1.3992 3.0853 1.2509 1.7546 1.4428 6.0383 1.5253 1.4439 1.5839 1.4062 1.3928 6.0872 1.3297 1.3181 2.2135 3.4872 2.1324 1.4785 4.0287 1.9977 1.1240 1.3589 7.0229 1.0526 1.5714 1.1128 4.1200 1.7029 1.7431 1.7262 1.2983 1.8931 1.8283 1.2908 4.4080 6.5169 8.7016 2.9652 1.1693 2.1897 5.4429 1.1154 2.9631 2.3526 3.6377 5.6568 5.4841 6.0838 6.1487 7.2162 1.0841 1.0593 1.0624 1.1090 1.1033 1.0858 1.0884 1.0916 1.0962 1.1017 1.0896 1.0920 1.0962 1.0795 0.0001 0.0009 0.0007 0.0038 0.0086 0.0261 0.0185 0.0264 0.0378 0.0310 0.0863 0.1284 0.1035 0.0722 0.1577 0.1370 0.2598 0.2781 0.3470 0.2859 0.1678 0.8598 0.6210 0.2658 0.7048 0.5326 0.4875 0.9068 0.8004 0.5762 1.0111 1.3227 1.4190 1.3275 1.2998 1.9334 1.3733 2.6744 0.4838 2.2321 1.5776 4.1842 0.7312 1.4145 0.5564 1.2398 0.5345 0.7709 0.6357 2.8115 0.7204 0.7295 0.8128 0.7702 0.7842 3.5147 0.7813 0.7944 1.3736 2.1901 1.3985 0.9997 2.8780 1.4368 0.8375 1.0366 5.6321 0.8552 1.2930 0.9255 3.5713 1.4874 1.5418 1.5429 1.1856 1.8805 1.8795 1.3365 4.7041 7.1470 9.8529 3.4174 1.4001 2.6801 6.7181 1.3973 3.8124 3.0518 4.9387 8.2652 8.1911 9.1137 9.4315 11.2185 5.7937 5.6770 5.7408 6.2372 6.3389 6.2417 6.2611 6.3339 6.4113 6.5109 6.4931 6.5425 6.6181 6.5799 0.1227 0.2703 0.3300 0.3851 1.2789 0.9575 0.5807 0.6006 1.9918 1.9426 0.6699 3.5871 4.8735 5.7493 0.2203 50.6251 0.5581 2.9203 9.3065 0.5256 1.8358 3.2042 13.8262 0.1026 0.5953 1.9500 4.7064 4.4406 2.5616 11.6557 11.8848 4.0813 0.1449 18.6162 24.7226 14.9670 3.8333 13.4740 61.8187 7.4052 1.6774 11.7797 27.5135 5.2659 59.2054 24.1067 0.1035 27.8216 12.4289 3.2652 4.0455 13.5727 24.6476 24.7900 0.0517 0.9868 0.0532 0.0814 14.5595 61.1489 81.2934 10.6496 48.0640 11.2206 3.0645 62.3673 310.1350 0.0790 107.5603 2.7048 369.0617 53.6969 68.5647 107.4976 14.6779 94.3830 109.9799 2.7239 183.7244 56.9546 0.9035 17.8382 22.0320 8.7245 1.3414 5.7805 72.8592 13.7813 120.1654 50.9897 86.6448 1.5214 2.2858 508.7959 13.6630 31.8154 16.9020 7.3512 1.3930 7.8855 2.6954 12.1245 35.7500 25.9570 3.3075 20.6011 0.1061 64.8984 16 8 8 8 8 7 7 7 7 6 6 6 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 0.00 -0.09 -0.08 -0.07 0.00 -0.03 -0.05 -0.02 -0.06 -0.03 0.05 0.09 -0.06 0.06 0.08 -0.02 -0.03 -0.05 -0.05 -0.01 -0.03 -0.01 -0.04 -0.06 -0.04 0.05 0.07 -0.03 -0.01 -0.02 -0.04 0.00 -0.01 0.06 0.02 0.02 0.03 -0.01 -0.02 -0.04 0.03 0.04 -0.05 0.02 0.02 -0.02 -0.01 0.00 -0.02 0.01 0.03 0.19 -0.07 0.16 -0.03 0.13 -0.09 0.00 -0.06 -0.09 0.22 -0.05 0.20 0.00 0.16 -0.05 0.13 0.06 0.09 -0.01 -0.05 -0.07 0.07 -0.03 0.00 -0.01 0.03 -0.03 -0.06 0.03 0.02 -0.01 -0.02 -0.01 -0.02 0.02 0.04 0.27 -0.17 0.24 -0.13 0.20 -0.20 -0.03 -0.03 -0.06 0.01 -0.06 -0.10 0.00 -0.05 -0.09 0.32 -0.12 0.31 -0.07 0.25 -0.13 -0.02 -0.05 -0.07 0.15 0.08 0.12 0.04 0.08 -0.08 0.09 -0.01 -0.09 0.10 0.04 -0.15 -0.12 -0.06 0.18 -0.06 -0.08 0.16 0.02 0.06 -0.11 0.07 0.01 -0.09 0.00 0.08 -0.13 -0.08 -0.05 0.14 0.00 0.04 -0.06 0.02 0.01 -0.05 -0.02 -0.02 0.04 -0.04 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