Gaussian 09 GINC-KIMIK2027 CBGUSER 000268985 EM64L-G09RevD.01 28-Feb-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 330.25389999999976 0 1 AuxInfo=1/0/N:24,22,18,20,21,16,17,15,14,23,19,12,11,13,9,10,8,6,7,4,5,2,3,1/E:(4,5)(6,7)(20,21)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1,21.1,22.1,23.1/rA:37SO1O1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;;s6;s7s9;s10;s1;s8s11;s9;s13s14;s12;s12;s11;;s16s19;s17s19;s18;s8s22;s19;s6;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11050.inp" -scrdir="/scratch/" chk=000268985.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 000268985 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 32 16 16 16 16 14 14 14 12 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 2 2 0 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 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 1 1 4 5 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 16 16 17 17 18 18 19 19 19 20 21 22 22 23 24 24 24 2 3 6 12 7 7 9 25 10 13 23 10 14 11 13 18 16 17 15 15 26 27 20 28 21 29 22 30 20 21 24 31 32 23 33 34 35 36 37 1.4388 1.4428 1.7628 1.7093 1.2212 1.2386 1.3826 1.0638 1.4472 1.3829 1.3325 1.422 1.4465 1.4487 1.4206 1.4291 1.4023 1.4021 1.444 1.3571 1.102 1.0963 1.3929 1.0969 1.3925 1.0965 1.3757 1.098 1.407 1.4076 1.4896 1.0897 1.0894 1.4271 1.0893 1.0966 1.0998 1.0996 1.1028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 2 2 2 3 3 6 1 1 9 4 4 5 13 6 6 10 7 7 9 10 10 13 1 1 16 8 8 11 9 9 15 13 13 14 12 12 20 12 12 21 11 11 22 20 20 21 16 16 19 17 17 19 18 18 23 8 8 22 19 19 19 35 35 36 1 1 1 1 1 1 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 3 6 12 6 12 12 9 25 25 5 10 10 23 10 14 14 9 11 11 13 18 18 16 17 17 11 15 15 15 26 26 14 27 27 20 28 28 21 29 29 22 30 30 21 24 24 19 31 31 19 32 32 23 33 33 22 34 34 35 36 37 36 37 37 121.6147 101.9889 111.0659 107.7542 110.1185 102.1046 129.0454 115.4562 115.4931 121.1192 120.4169 118.4549 118.3052 122.2247 118.5931 119.1731 120.9851 119.3551 119.6439 119.0052 124.9565 116.0349 120.0378 120.3491 119.6106 123.5363 116.2307 120.2245 121.5246 119.2023 119.1859 120.3092 117.8082 121.874 120.3109 120.1054 119.5824 120.3452 120.0195 119.6338 120.4036 120.049 119.5472 119.4267 120.2884 120.2815 120.1629 119.8327 120.0043 120.1406 119.903 119.9563 119.4071 121.0849 119.5079 122.2839 117.18 120.5354 112.7025 112.7463 110.6735 106.8157 106.735 106.7889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D83 D84 D85 D86 D87 D88 D89 D90 2 2 3 3 12 12 2 2 3 3 6 6 1 1 25 25 4 4 5 5 23 23 13 13 6 6 14 14 6 6 10 10 7 7 9 9 10 10 18 18 10 10 13 13 1 1 17 17 1 1 16 16 8 8 11 11 9 9 26 26 12 12 28 28 12 12 29 29 11 11 30 30 21 21 24 24 20 20 24 24 20 20 20 21 21 21 18 18 33 33 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 6 6 6 6 6 6 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 23 23 10 10 10 10 14 14 14 14 11 11 11 11 13 13 13 13 18 18 18 18 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 21 21 21 21 24 24 24 24 24 24 23 23 23 23 9 25 9 25 9 25 16 17 16 17 16 17 10 14 10 14 9 11 9 11 11 15 22 34 7 11 7 11 15 26 15 26 13 18 13 18 8 15 8 15 22 30 22 30 20 28 20 28 21 29 21 29 14 27 14 27 13 27 13 27 19 31 19 31 19 32 19 32 23 33 23 33 16 31 16 31 17 32 17 32 35 36 37 35 36 37 8 34 8 34 -162.9415 17.9404 -33.8409 147.041 82.1383 -96.9798 -25.1977 154.2179 -162.8736 16.5419 82.8778 -97.7067 -165.567 13.3294 13.5508 -167.5527 166.3182 -12.2281 -12.601 168.8527 -1.0175 177.9258 -0.5129 179.787 3.7893 -177.6686 -175.101 3.4411 -179.8468 3.5764 -0.916 -177.4928 174.3897 -6.3143 -4.1764 175.1196 -178.6825 2.4145 1.9596 -176.9434 179.2648 -0.6117 -1.4204 178.7031 -179.9602 0.462 0.62 -178.9579 179.9647 -0.4905 -0.6172 178.9275 -178.878 0.0778 0.1026 179.0585 -0.8794 -179.7919 175.6979 -3.2145 -0.2343 179.7542 179.3457 -0.6657 0.2287 -179.8286 -179.3179 0.6249 0.0565 179.9673 179.9337 -0.1556 -0.1564 179.8551 179.1825 -0.806 0.1593 -179.7834 -179.1797 0.8776 29.9749 151.0016 -89.4627 -150.6919 -29.6651 89.8705 0.987 -179.3228 -178.9252 0.7651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 222 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 37 37 37 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= 15225 NPrTT= 78357 LenC2= 12889 LenP2D= 40204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 2.73D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00308 0.00539 0.00883 0.01468 0.01505 0.01557 0.01591 0.01643 0.01723 0.01804 0.01881 0.01910 0.01936 0.01963 0.02014 0.02017 0.02034 0.02056 0.02072 0.02077 0.02103 0.02112 0.02133 0.02144 0.02146 0.02261 0.02281 0.04981 0.07167 0.07340 0.08760 0.10328 0.11089 0.12905 0.14813 0.15775 0.15958 0.15971 0.15998 0.15999 0.16000 0.16000 0.16001 0.16012 0.16027 0.16045 0.16081 0.17434 0.19118 0.21709 0.22002 0.22143 0.23004 0.23111 0.23623 0.23665 0.24487 0.24864 0.24985 0.25001 0.25100 0.25409 0.26222 0.29056 0.30078 0.32964 0.33392 0.33469 0.33706 0.33725 0.33796 0.34037 0.34057 0.34087 0.34100 0.34475 0.34847 0.34879 0.34907 0.36151 0.37874 0.38100 0.39021 0.39910 0.40060 0.41168 0.41498 0.41825 0.41919 0.44825 0.45162 0.45772 0.46168 0.47294 0.49115 0.50984 0.52492 0.54561 0.57071 0.69157 0.71208 0.85455 0.99697 1.03198 RFO step: Lambda=-4.20972850D-08. 1 2 3 0.00206054 0.00000154 0.00000000 0.00000130 0.00000096 0.00000096 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 A63 A64 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 D83 D84 D85 D86 D87 D88 D89 D90 3.05463 3.06976 3.53295 3.56162 2.44181 2.50952 2.60093 1.98603 2.74115 2.61317 2.55017 2.73514 2.72909 2.75611 2.73927 2.71503 2.65395 2.65169 2.71453 2.60678 2.06508 2.06722 2.66676 2.06870 2.66890 2.06826 2.64762 2.05548 2.68669 2.68394 2.86589 2.07053 2.07045 2.68822 2.06818 2.07078 2.08545 2.08508 2.09226 2.13648 1.75881 1.91193 1.93451 1.89255 1.79820 2.24432 2.01372 2.02493 2.08032 2.11547 2.08736 2.05805 2.11633 2.09537 2.07145 2.07025 2.10648 2.10633 2.05972 2.20544 2.01788 2.05351 2.06707 2.16213 2.16604 2.02458 2.09247 2.11193 2.06573 2.10406 2.12412 2.03958 2.11923 2.04875 2.11253 2.12166 2.04951 2.10961 2.12362 2.09096 2.09365 2.09854 2.07263 2.10470 2.10582 2.11687 2.07967 2.08664 2.11624 2.07963 2.08730 2.09522 2.09539 2.09257 2.13800 2.03171 2.11347 1.94847 1.94849 1.93103 1.88829 1.87148 1.87263 -2.92875 0.23623 -0.64216 2.52282 1.37911 -1.73910 -0.48231 2.62762 -2.85385 0.25609 1.37825 -1.79500 -2.99548 0.13659 0.12260 -3.02851 2.98751 -0.13713 -0.14477 3.01378 -0.01200 3.11444 -0.00728 3.13810 0.02571 -3.13284 -3.10649 0.01814 -3.12895 0.07072 0.00336 -3.08015 3.09544 -0.06505 -0.02884 3.09386 -3.13849 0.01882 0.01998 -3.10590 -3.13217 0.01759 -0.00908 3.14068 3.12732 0.00914 0.01926 -3.09892 -3.12631 -0.01655 -0.01849 3.09126 -3.12500 -0.00707 0.00212 3.12005 -0.01358 -3.13043 3.06866 -0.04820 -0.00195 -3.13820 3.11610 -0.02014 0.00038 3.13547 -3.10911 0.02599 -0.00825 3.13714 3.12514 -0.01264 -0.01474 3.12148 3.11735 -0.02961 0.01555 -3.11952 -3.11653 0.03158 0.55011 2.66626 -1.53267 -2.60117 -0.48502 1.59923 0.01748 -3.12808 -3.12792 0.00972 0.00001 -0.00001 -0.00002 0.00003 -0.00007 -0.00002 0.00002 -0.00002 0.00006 0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00005 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00003 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 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 0.00001 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 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 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0.00196 0.00197 0.00201 0.00002 0.00002 0.00002 0.00002 3.05477 3.06980 3.53260 3.56170 2.44165 2.50922 2.60104 1.98583 2.74145 2.61324 2.55012 2.73499 2.72907 2.75607 2.73922 2.71509 2.65396 2.65166 2.71450 2.60679 2.06508 2.06721 2.66674 2.06870 2.66891 2.06826 2.64757 2.05548 2.68670 2.68393 2.86587 2.07054 2.07045 2.68826 2.06818 2.07078 2.08547 2.08507 2.09226 2.13654 1.75863 1.91186 1.93440 1.89251 1.79861 2.24416 2.01368 2.02515 2.08045 2.11542 2.08727 2.05802 2.11645 2.09527 2.07143 2.07021 2.10649 2.10636 2.05972 2.20542 2.01790 2.05346 2.06714 2.16212 2.16604 2.02456 2.09248 2.11197 2.06577 2.10396 2.12407 2.03958 2.11929 2.04875 2.11252 2.12167 2.04952 2.10964 2.12357 2.09094 2.09364 2.09858 2.07261 2.10468 2.10586 2.11688 2.07965 2.08664 2.11624 2.07962 2.08730 2.09522 2.09542 2.09254 2.13802 2.03174 2.11342 1.94845 1.94850 1.93104 1.88830 1.87145 1.87266 -2.93058 0.23355 -0.64410 2.52003 1.37729 -1.74176 -0.48232 2.62742 -2.85385 0.25590 1.37820 -1.79525 -2.99602 0.13616 0.12291 -3.02810 2.98676 -0.13786 -0.14546 3.01310 -0.01200 3.11422 -0.00729 3.13808 0.02588 -3.13268 -3.10643 0.01820 -3.12904 0.07094 0.00338 -3.07983 3.09533 -0.06533 -0.02894 3.09359 -3.13863 0.01890 0.01999 -3.10567 -3.13201 0.01777 -0.00908 3.14070 3.12721 0.00902 0.01936 -3.09884 -3.12619 -0.01650 -0.01858 3.09111 -3.12481 -0.00692 0.00210 3.11999 -0.01362 -3.13042 3.06831 -0.04850 -0.00199 -3.13821 3.11608 -0.02015 0.00041 3.13551 -3.10902 0.02609 -0.00827 3.13713 3.12511 -0.01267 -0.01476 3.12144 3.11736 -0.02962 0.01557 -3.11950 -3.11654 0.03157 0.55204 2.66819 -1.53069 -2.59920 -0.48305 1.60125 0.01750 -3.12805 -3.12790 0.00974 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000011 0.009425 0.002061 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.159540e-07 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 1 1 4 5 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 16 16 17 17 18 18 19 19 19 20 21 22 22 23 24 24 24 2 3 6 12 7 7 9 25 10 13 23 10 14 11 13 18 16 17 15 15 26 27 20 28 21 29 22 30 20 21 24 31 32 23 33 34 35 36 37 1.6164 1.6244 1.8696 1.8847 1.2921 1.328 1.3764 1.051 1.4506 1.3828 1.3495 1.4474 1.4442 1.4585 1.4496 1.4367 1.4044 1.4032 1.4365 1.3794 1.0928 1.0939 1.4112 1.0947 1.4123 1.0945 1.4011 1.0877 1.4217 1.4203 1.5166 1.0957 1.0956 1.4225 1.0944 1.0958 1.1036 1.1034 1.1072 -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 = 0.0001|-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 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 A64 2 2 2 3 3 6 1 1 9 4 4 5 13 6 6 10 7 7 9 10 10 13 1 1 16 8 8 11 9 9 15 13 13 14 12 12 20 12 12 21 11 11 22 20 20 21 16 16 19 17 17 19 18 18 23 8 8 22 19 19 19 35 35 36 1 1 1 1 1 1 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 3 6 12 6 12 12 9 25 25 5 10 10 23 10 14 14 9 11 11 13 18 18 16 17 17 11 15 15 15 26 26 14 27 27 20 28 28 21 29 29 22 30 30 21 24 24 19 31 31 19 32 32 23 33 33 22 34 34 35 36 37 36 37 37 122.4111 100.7725 109.5455 110.8391 108.435 103.0295 128.59 115.3779 116.0198 119.1935 121.2074 119.5969 117.9175 121.2567 120.0556 118.6855 118.6168 120.6921 120.6838 118.0135 126.3623 115.6162 117.6573 118.4346 123.8811 124.1049 115.9999 119.8895 121.0044 118.3574 120.5535 121.7033 116.8593 121.4231 117.3847 121.0392 121.562 117.4281 120.8716 121.6743 119.8032 119.9574 120.2377 118.7528 120.5903 120.6547 121.2875 119.1562 119.5556 121.2515 119.1542 119.5933 120.0471 120.0573 119.8953 122.4983 116.4086 121.0927 111.6389 111.6401 110.6399 108.1913 107.2279 107.2939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D82 D83 D84 D85 D86 D87 D88 D89 2 2 3 3 12 12 2 2 3 3 6 6 1 1 25 25 4 4 5 5 23 23 13 13 6 6 14 14 6 6 10 10 7 7 9 9 10 10 18 18 10 10 13 13 1 1 17 17 1 1 16 16 8 8 11 11 9 9 26 26 12 12 28 28 12 12 29 29 11 11 30 30 21 21 24 24 20 20 24 24 20 20 20 21 21 21 18 18 33 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 6 6 6 6 6 6 12 12 12 12 12 12 9 9 9 9 10 10 10 10 13 13 23 23 10 10 10 10 14 14 14 14 11 11 11 11 13 13 13 13 18 18 18 18 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 21 21 21 21 24 24 24 24 24 24 23 23 23 9 25 9 25 9 25 16 17 16 17 16 17 10 14 10 14 9 11 9 11 11 15 22 34 7 11 7 11 15 26 15 26 13 18 13 18 8 15 8 15 22 30 22 30 20 28 20 28 21 29 21 29 14 27 14 27 13 27 13 27 19 31 19 31 19 32 19 32 23 33 23 33 16 31 16 31 17 32 17 32 35 36 37 35 36 37 8 34 8 -167.805 13.5348 -36.7929 144.547 79.0172 -99.6429 -27.6345 150.5516 -163.5134 14.6727 78.9681 -102.8458 -171.6283 7.8262 7.0246 -173.521 171.1715 -7.8568 -8.2947 172.677 -0.6874 178.4441 -0.4171 179.7998 1.473 -179.4987 -177.9887 1.0396 -179.2758 4.0522 0.1926 -176.4794 177.3557 -3.727 -1.6524 177.2649 -179.8223 1.0781 1.1446 -177.955 -179.4603 1.0079 -0.5203 179.9479 179.1824 0.5236 1.1038 -177.555 -179.1242 -0.9483 -1.0595 177.1164 -179.0492 -0.405 0.1214 178.7655 -0.778 -179.3605 175.8211 -2.7614 -0.112 -179.8054 178.5394 -1.154 0.0215 179.6495 -178.1388 1.4892 -0.4729 179.7451 179.0575 -0.7245 -0.8444 178.8478 178.6112 -1.6966 0.8911 -178.7352 -178.5641 1.8096 31.5191 152.7654 -87.8158 -149.0358 -27.7894 91.6294 1.0013 -179.2256 -179.2163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 330.25389999999976 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7.508426 9.643001 8.561988 7.420396 8.891255 10.474541 7.926640 8.678204 9.482687 4.835466 9.531722 8.041757 8.832236 4.113403 4.611984 10.496296 2.179945 2.723309 3.421198 11.362092 11.318328 1.103573 7.722839 7.766547 9.162828 4.831394 5.566960 10.720350 2.522894 3.740734 12.202840 12.118603 0.000000 6.690286 7.493432 7.153951 9.971852 9.001207 7.500674 9.154086 9.867797 7.801591 8.658503 9.283471 4.835406 9.061173 7.593314 8.232266 4.620598 4.104480 10.369940 2.179810 3.433411 2.708757 11.080901 10.816313 1.103376 8.024582 7.216334 8.359951 5.579463 4.819062 10.769002 3.759662 2.496050 11.975773 11.525361 1.787623 0.000000 6.656017 7.438269 7.398318 8.850284 8.131872 7.048542 8.199793 9.205568 7.254359 7.855758 8.439150 4.801968 8.402219 7.259118 7.823771 4.334417 4.354210 9.367084 2.170148 3.064874 3.091987 10.094592 9.988317 1.107176 7.436833 7.135576 8.111320 5.180079 5.211764 9.663322 3.167881 3.216231 10.902380 10.715167 1.779740 1.780335 0.000000 0.3347531 0.1275449 0.1185336 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= 261 261 261 261 261 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 15225 NPrTT= 78357 LenC2= 12719 LenP2D= 39457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 2.82D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 260 261 261 261 261 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1478.20418934415 -1477.61867228084 0.585517063312 -1476.26762110647 1.351051174365 -1478.68116108952 -2.413539983047 -1478.85306469198 -0.171903602459 -1478.83749840697 0.015566285007 -1478.85655416224 -0.019055755266 -1478.94903708834 -0.092482926096 -1478.94892921986 0.000107868480 -1478.94998512609 -0.001055906239 -1478.95002223400 -0.000037107905 -1478.95002717715 -0.000004943150 -1478.95003832543 -0.000011148285 -1478.95003424385 0.000004081580 -1478.95003963454 -0.000005390687 -1478.95003945488 0.000000179658 -1478.95003966267 -0.000000207790 -1478.95003969444 -0.000000031763 -1478.95003969545 -0.000000001016 -1478.95003969561 -0.000000000155 -1478.95003969556 0.000000000045 -1478.95003969561 -0.000000000048 -1478.95003970 22 1.475254690590e+03 -7.827988202713e+03 2.693335775618e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367090. IVT= 247140 IEndB= 247140 NGot= 939524096 MDV= 229555307 LenX= 229555307 LenY= 229479790 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.22107506e-01 -2.23803793e+00 -9.38858735e-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 16 8 8 8 8 7 7 7 6 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 0.061066066 -0.096289704 0.031449724 -0.114782266 0.086032268 0.126634408 0.042751456 0.083814573 -0.161922320 0.060181869 -0.052047232 0.052218911 -0.083807122 0.035461586 0.033828016 0.024611192 -0.000628338 0.039672113 0.008868007 0.016643597 -0.066976452 -0.006022029 0.004033976 -0.010736506 -0.008690686 0.001425383 -0.004391894 0.011368334 0.001627269 -0.014076255 -0.003970518 -0.002399137 0.012294573 -0.024317004 -0.064260551 -0.014852639 0.001015226 0.003516100 -0.020246208 -0.020752630 0.007265643 -0.000935831 0.023575296 -0.008278816 -0.002189502 -0.002211595 0.010778585 0.016666397 0.012069946 0.011752659 -0.010938439 -0.006526102 0.000148977 0.021074633 -0.002084965 -0.004176571 -0.002520379 -0.000833958 -0.001192496 0.000618552 -0.001240078 -0.002892396 -0.000146652 0.015314051 -0.001427428 -0.011862691 0.010014888 -0.004597417 0.006739602 -0.005043979 -0.014221724 -0.002605987 0.002291447 -0.005101141 -0.018103068 0.004217025 -0.002233335 0.006509462 0.000828699 -0.000316186 0.002185005 0.000294245 0.001160428 -0.000892664 -0.000870582 0.001030127 0.000690970 0.001285120 0.000397967 -0.008132325 -0.002147725 -0.001559360 0.002180906 0.000422363 -0.001420351 -0.003278870 0.002417861 -0.000602619 0.002357508 -0.000449358 0.000027234 -0.000690196 -0.001882859 0.000418753 0.002634185 0.000914267 0.000578637 -0.003202208 0.002126097 -0.002468958 0.000946121 0.161922320 0.033030873 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1479.03719795775 -1479.03721892505 -0.000020967298 -1479.03721473432 0.000004190727 -1479.03721919921 -0.000004464890 -1479.03721926938 -0.000000070164 -1479.03721935050 -0.000000081121 -1479.03721935753 -0.000000007036 -1479.03721935779 -0.000000000257 -1479.03721935783 -0.000000000044 -1479.03721935793 -0.000000000100 -1479.03721935785 0.000000000084 -1479.03721936 11 1.472987121798e+03 -7.696790499580e+03 2.629524787731e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367090. IVT= 247140 IEndB= 247140 NGot= 939524096 MDV= 229555307 LenX= 229555307 LenY= 229479790 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= 37675 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 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 -88.334479 -18.801998 -18.800332 -18.794691 -18.791826 -14.214012 -14.062173 -14.017422 -10.011330 -9.991406 -9.982249 -9.966505 -9.961100 -9.958557 -9.955747 -9.955237 -9.952451 -9.945415 -9.945168 -9.941497 -9.939120 -9.933468 -9.932770 -9.920415 -7.924644 -5.944419 -5.943347 -5.941583 -1.106154 -1.006945 -0.949097 -0.912298 -0.889969 -0.881477 -0.828091 -0.803898 -0.762069 -0.753034 -0.738467 -0.720964 -0.708980 -0.686404 -0.653044 -0.633504 -0.606632 -0.595144 -0.593995 -0.567278 -0.557274 -0.527300 -0.513408 -0.503472 -0.489140 -0.470733 -0.469809 -0.466979 -0.461073 -0.448701 -0.446470 -0.446103 -0.426755 -0.419930 -0.418064 -0.414960 -0.404323 -0.400574 -0.392618 -0.380914 -0.371538 -0.365863 -0.359999 -0.359065 -0.352769 -0.344936 -0.340608 -0.298578 -0.296547 -0.291920 -0.276504 -0.271937 -0.269212 -0.267150 -0.266327 -0.261566 -0.259356 -0.246457 -0.240260 -0.223738 -0.221817 -0.143131 -0.119116 -0.098005 -0.095488 -0.079507 -0.069592 -0.045836 -0.037134 -0.017525 -0.010706 0.023882 0.052115 0.057102 0.067388 0.080296 0.086267 0.097108 0.104452 0.107394 0.116430 0.117145 0.122907 0.126541 0.130162 0.137339 0.143867 0.148506 0.152467 0.162941 0.171089 0.173211 0.175751 0.182214 0.195321 0.201645 0.207926 0.215555 0.221962 0.230294 0.238554 0.242965 0.251575 0.256649 0.258052 0.263488 0.269092 0.283765 0.286787 0.292970 0.301611 0.307819 0.312037 0.314063 0.319529 0.325161 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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 0.74105 1.22734 0.97830 1.00458 1.14100 0.59820 1.79543 1.79825 1.79632 0.20990 0.20884 0.20802 0.67341 0.71658 0.70326 0.44430 0.47222 0.28545 1.13288 0.85884 0.98394 1.01580 1.07695 1.18406 0.99748 0.41084 0.46039 0.38054 1.13287 0.85886 0.98189 1.01479 1.19633 1.16009 0.90538 0.47397 0.45131 0.32737 1.13274 0.85885 0.98809 0.93630 1.09638 1.04109 1.15802 0.30546 0.35634 0.34660 1.13272 0.85891 0.98058 0.94648 0.92838 1.09399 1.27670 0.22317 0.39340 0.43660 1.15941 0.83078 0.82309 0.87910 0.91097 1.12404 0.98733 0.19976 0.47591 0.33272 1.15965 0.83050 0.88826 0.66203 0.94310 0.97432 0.99292 0.09215 0.26605 0.16300 1.15980 0.83024 0.89195 0.76006 0.91925 0.82805 1.16424 -0.07326 0.25627 0.27724 1.17443 0.81392 0.77013 0.34279 0.83876 0.77041 0.94559 -0.11010 0.13291 -0.08848 1.17425 0.81392 0.74716 0.42565 0.92108 0.91214 0.76318 -0.03411 0.20517 -0.04664 1.17433 0.81386 0.75271 0.45673 0.89648 0.79071 0.91963 -0.16189 0.19145 -0.17813 1.17446 0.81389 0.75149 0.57187 0.85939 0.77411 0.93772 0.20777 -0.01714 -0.04529 1.17435 0.81384 0.76072 0.42652 0.88218 0.79976 0.90618 0.03158 0.20734 0.09382 1.17431 0.81404 0.75064 0.55987 0.94614 0.80064 0.89307 0.14962 0.23451 0.02731 1.17444 0.81391 0.76223 0.56603 0.91097 0.72570 0.95970 0.07302 0.19520 0.16590 1.17439 0.81405 0.75649 0.54101 0.78275 0.89580 0.93455 0.15392 0.02320 0.16164 1.17439 0.81404 0.75649 0.53923 0.79557 0.90854 0.91011 0.20302 0.05632 0.08057 1.17440 0.81400 0.75973 0.54229 0.89085 0.73282 0.98218 -0.01861 0.20568 0.20431 1.17447 0.81404 0.76414 0.38855 0.76973 0.88730 0.89936 0.11351 -0.07333 -0.18826 1.17440 0.81405 0.75441 0.55515 0.80394 0.89105 0.91278 0.23253 0.11187 0.10554 1.17440 0.81405 0.75388 0.55760 0.79361 0.88678 0.92838 0.19198 0.08926 0.17964 1.17440 0.81409 0.75676 0.52586 0.93175 0.75619 0.92190 0.08555 0.23410 -0.02148 1.17443 0.81415 0.77076 0.50431 0.91125 0.75631 0.91522 0.14542 0.21301 0.15628 1.17418 0.81434 0.72350 0.73445 0.92477 0.87485 0.93744 0.22150 0.14709 0.24273 0.44590 0.15895 0.50607 0.20930 0.50982 0.21708 0.50683 0.20568 0.50711 0.21345 0.50691 0.17945 0.51337 0.23645 0.51366 0.23733 0.51273 0.25226 0.51564 0.23635 0.50866 0.25699 0.50907 0.25793 0.50477 0.24805 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 S O O O O N N N C 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 0.997557 -0.501735 -0.502864 -0.219878 -0.270927 -0.723103 0.028030 -0.013828 0.409632 0.118212 0.344119 -0.028269 -0.096302 -0.350142 -0.347110 -0.237795 -0.238258 -0.287642 0.450500 -0.355726 -0.369569 -0.179123 -0.361140 -0.794842 0.395158 0.284625 0.273103 0.287486 0.279439 0.313635 0.250182 0.249013 0.235010 0.248016 0.234358 0.233000 0.247178 0.00000 -2.20761540e-01 -2.57512797e+00 -1.30295723e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5611 -6.5453 -3.3118 7.3569 -129.2510 -147.5643 -157.6826 21.6699 5.8753 2.9697 15.5817 -2.7317 -12.8500 21.6699 5.8753 2.9697 85.2679 -96.9139 -111.6093 -26.9823 -111.4315 23.2193 -39.5363 -35.4399 -17.2604 -10.5051 -7635.0767 -2197.2934 -2384.1638 -406.2901 -394.1345 -304.0550 -226.1214 -600.0776 -288.6572 -1725.2245 -1799.8387 -734.8120 -90.4121 -143.0178 -112.4895 0 -1479.0372194 3.551E-9 1.941E-5 11.5845764,-2.030926,-9.5536504,16.1110071,4.3681525,2.2078622 C01 [X(C16H13N3O4S1)] -0.2207615 -2.575128 -1.3029572 @ 0.000042602 -0.000011033 -0.000000351 -0.000003860 0.000002783 0.000005857 0.000003184 -0.000003742 0.000001552 -0.000054338 0.000030648 -0.000038369 0.000014649 0.000005437 -0.000013468 -0.000034781 0.000052890 0.000029936 0.000022075 -0.000014862 0.000107134 0.000017787 -0.000006943 -0.000010485 0.000024249 -0.000036253 0.000008649 -0.000002241 0.000005910 -0.000094070 -0.000008245 0.000004193 0.000011155 -0.000010757 -0.000024347 -0.000028736 -0.000023124 -0.000003035 0.000004732 0.000001421 -0.000000280 0.000005927 0.000007883 -0.000000575 -0.000006413 -0.000004171 0.000000553 0.000006855 -0.000002333 0.000005829 0.000008000 0.000027934 -0.000005584 -0.000001408 0.000000517 -0.000003273 -0.000003640 0.000011091 0.000005214 0.000004318 -0.000014384 -0.000001828 0.000005158 -0.000009153 0.000001516 -0.000002415 -0.000005608 -0.000000341 -0.000001366 -0.000001459 -0.000003223 0.000003264 0.000000323 0.000003922 -0.000024770 0.000004527 0.000003071 -0.000006471 0.000000959 -0.000007491 -0.000001978 0.000000096 0.000003823 -0.000000635 -0.000001246 -0.000006331 -0.000001885 0.000001687 0.000007313 -0.000006217 -0.000001300 0.000003627 0.000006237 0.000000629 -0.000003605 0.000003513 0.000000097 -0.000000655 -0.000000551 0.000000775 -0.000005269 0.000000392 -0.000005656 0.000004638 0.000003914 0.000006405 -0.000002991 0.000009449 -0.000006232 0.000000296 0.000017188 330.25389999999976 AuxInfo=1/0/N:24,22,18,20,21,16,17,15,14,23,19,12,11,13,9,10,8,6,7,4,5,2,3,1/E:(4,5)(6,7)(20,21)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1,21.1,22.1,23.1/rA:37SO1O1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;;s6;s7s9;s10;s1;s8s11;s9;s13s14;s12;s12;s11;;s16s19;s17s19;s18;s8s22;s19;s6;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000268985 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H13N3O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.25389999999976 0 1 AuxInfo=1/0/N:24,22,18,20,21,16,17,15,14,23,19,12,11,13,9,10,8,6,7,4,5,2,3,1/E:(4,5)(6,7)(20,21)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1,21.1,22.1,23.1/rA:37SO1O1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;;s6;s7s9;s10;s1;s8s11;s9;s13s14;s12;s12;s11;;s16s19;s17s19;s18;s8s22;s19;s6;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12047.inp" -scrdir="/scratch/" chk=000268985-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 000268985 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 32 16 16 16 16 14 14 14 12 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 2 2 0 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 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| 0.000231 0.000060 0.161127 0.028377 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.820782e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2115.2414013308 274 640 274 89 89 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 37 37 37 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 0 330.25389999999976 AuxInfo=1/0/N:24,22,18,20,21,16,17,15,14,23,19,12,11,13,9,10,8,6,7,4,5,2,3,1/E:(4,5)(6,7)(20,21)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1,21.1,22.1,23.1/rA:37SO1O1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;;s6;s7s9;s10;s1;s8s11;s9;s13s14;s12;s12;s11;;s16s19;s17s19;s18;s8s22;s19;s6;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.616440 0.000000 1.624449 2.840167 0.000000 5.977237 6.356408 6.932920 0.000000 4.137770 4.199160 5.318861 2.259894 0.000000 1.869557 2.690317 2.880082 4.143588 2.490957 0.000000 4.703072 5.142795 5.651567 1.292149 1.327980 2.858078 0.000000 6.905537 8.216859 6.728304 5.277937 6.176658 5.631909 5.024714 0.000000 2.932506 4.024977 3.431561 3.677688 2.807520 1.376354 2.492003 4.256995 0.000000 4.253335 5.111340 4.865280 2.390830 2.402169 2.461002 1.450552 3.792787 1.447372 0.000000 5.454417 6.471769 5.792738 2.872907 3.729147 3.788471 2.528028 2.502264 2.525163 1.458468 0.000000 1.884726 2.864182 2.850857 6.489556 4.904581 2.938748 5.340392 7.250006 3.703713 4.888151 5.963392 0.000000 5.597076 6.862475 5.564361 4.313275 4.894148 4.254449 3.830848 1.382832 2.878333 2.492846 1.449558 6.025353 0.000000 3.277802 4.697992 3.124160 4.871116 4.250375 2.443568 3.806584 3.674038 1.444174 2.487404 2.884952 3.885921 2.459469 0.000000 4.651886 6.072677 4.357859 5.107659 5.071118 3.704419 4.300390 2.391068 2.457816 2.850817 2.497988 5.089592 1.436467 1.379448 0.000000 2.825220 3.159246 4.111354 6.546040 4.918805 3.570482 5.522508 8.113733 4.469934 5.404673 6.572648 1.404409 6.866506 4.961463 6.131048 0.000000 2.835444 4.085011 3.101972 7.258107 5.951395 3.832284 6.145790 7.048313 4.207453 5.422288 6.233879 1.403211 5.985121 3.913101 4.897195 2.477613 0.000000 6.794429 7.688771 7.205596 2.750448 4.371517 5.041039 3.053027 2.850166 3.880805 2.583804 1.436734 7.267648 2.442587 4.316063 3.770818 7.741350 7.572127 0.000000 4.680301 5.429171 5.419901 8.063723 6.898944 5.428349 7.167907 8.570815 5.884475 6.775236 7.596286 2.795703 7.565826 5.909108 6.759947 2.469148 2.468431 8.735100 0.000000 4.137081 4.542386 5.239390 7.371070 6.000868 4.810404 6.476210 8.725124 5.511925 6.338717 7.362228 2.405620 7.582785 5.866892 6.881196 1.411190 2.837218 8.462632 1.421733 0.000000 4.145184 5.221393 4.502721 8.003629 6.863576 5.006746 7.010030 7.759198 5.305626 6.355098 7.066958 2.406123 6.807241 5.025186 5.825554 2.838138 1.412324 8.311641 1.420281 2.445645 0.000000 7.900386 8.915606 8.126968 4.092059 5.767304 6.238530 4.450399 2.430549 4.974061 3.834044 2.455225 8.306913 2.761329 5.085557 4.196630 8.866176 8.430888 1.401059 9.617777 9.500984 9.102954 0.000000 7.914664 9.114852 7.887456 5.167419 6.514404 6.454373 5.245404 1.349490 5.094602 4.280232 2.827492 8.264007 2.341106 4.795922 3.627596 8.995933 8.165956 2.445914 9.509121 9.584021 8.821516 1.422542 0.000000 6.196705 6.899170 6.889870 9.144189 8.165619 6.869260 8.368003 9.536227 7.233265 8.006489 8.712185 4.312032 8.649103 7.213460 7.920321 3.856194 3.856433 9.753822 1.516562 2.552605 2.552173 10.548998 10.415764 0.000000 2.506782 2.714182 3.735342 3.660064 1.641508 1.050960 2.429021 6.199509 2.065906 2.608273 4.058145 3.520207 4.821779 3.370100 4.519637 3.789540 4.610672 5.114667 5.885177 5.049471 5.685179 6.424325 6.854829 7.287388 0.000000 2.805813 4.336551 2.236639 5.822305 4.888240 2.663549 4.674389 4.541598 2.186097 3.469764 3.976191 3.454577 3.450879 1.092794 2.151669 4.716590 3.327236 5.406280 5.590193 5.638100 4.557438 6.141824 5.750010 6.939968 3.699397 0.000000 5.259840 6.762468 4.674773 6.175106 6.146185 4.602146 5.393990 2.550916 3.459828 3.944125 3.467412 5.603014 2.163336 2.161715 1.093926 6.750112 5.159744 4.605164 7.100729 7.409715 6.018679 4.767481 3.897852 8.188458 5.492071 2.505703 0.000000 2.936302 2.732962 4.440241 6.262370 4.446034 3.505359 5.269757 8.513470 4.600864 5.415237 6.713713 2.180876 7.204002 5.354791 6.584012 1.094710 3.462495 7.807421 3.467606 2.192499 3.932396 9.031366 9.310233 4.743706 3.427635 5.201033 7.313688 0.000000 2.950969 4.384638 2.626537 7.520021 6.286414 3.962503 6.371346 6.645690 4.146072 5.450005 6.124520 2.177832 5.661322 3.513986 4.413313 3.461169 1.094478 7.515333 3.467277 3.931047 2.194507 8.272116 7.857481 4.745158 4.886615 2.724232 4.499397 4.353449 0.000000 7.085082 7.783519 7.686624 2.046090 4.040434 5.247881 2.768007 3.937654 4.285341 2.854110 2.192730 7.583582 3.443030 5.005030 4.675996 7.891551 8.051988 1.087714 9.052762 8.630232 8.776785 2.163558 3.434358 10.064155 5.100389 6.084478 5.586854 7.821562 8.108787 0.000000 4.992770 5.142643 6.215605 7.707851 6.373808 5.545647 6.925591 9.528587 6.297064 6.982050 8.035010 3.401499 8.384417 6.794897 7.795633 2.167618 3.932849 9.033136 2.181427 1.095678 3.439481 10.107903 10.298359 2.756783 5.611441 6.643469 8.379670 2.518176 5.026530 9.092833 0.000000 5.003868 6.182080 5.085914 8.758296 7.768762 5.846149 7.795258 7.906079 5.973919 7.008885 7.549750 3.401601 7.104357 5.465931 6.077421 3.933708 2.168580 8.781252 2.180495 3.439917 1.095637 9.435378 9.007159 2.757364 6.604161 4.954756 6.084626 5.027832 2.521022 9.339653 4.346939 0.000000 8.902069 9.846546 9.184005 4.533773 6.447134 7.188174 5.135077 3.407035 5.972601 4.741568 3.450607 9.300079 3.855183 6.165666 5.289768 9.783224 9.459766 2.167202 10.537121 10.387639 10.089035 1.094432 2.184800 11.415191 7.279327 7.227963 5.831554 9.900937 9.337991 2.497023 10.932996 10.425178 0.000000 8.917140 10.159058 8.797446 6.185129 7.604914 7.513528 6.328261 2.082630 6.145180 5.374410 3.923051 9.222489 3.320627 5.731593 4.473320 9.982272 9.026684 3.444297 10.349041 10.512078 9.622927 2.198739 1.095806 11.183699 7.941979 6.622764 4.532917 10.341577 8.667730 4.348905 11.234423 9.716558 2.533964 0.000000 6.686815 7.157232 7.508426 9.643001 8.561988 7.420397 8.891255 10.474541 7.926641 8.678205 9.482686 4.835466 9.531722 8.041757 8.832237 4.113403 4.611984 10.496296 2.179945 2.723309 3.421198 11.362093 11.318328 1.103573 7.722839 7.766547 9.162828 4.831393 5.566960 10.720350 2.522894 3.740734 12.202840 12.118603 0.000000 6.690286 7.493432 7.153951 9.971852 9.001207 7.500674 9.154087 9.867798 7.801591 8.658503 9.283471 4.835406 9.061173 7.593313 8.232266 4.620598 4.104480 10.369940 2.179810 3.433412 2.708757 11.080901 10.816313 1.103376 8.024582 7.216333 8.359951 5.579463 4.819062 10.769001 3.759663 2.496049 11.975773 11.525361 1.787623 0.000000 6.656017 7.438268 7.398318 8.850284 8.131872 7.048542 8.199793 9.205569 7.254359 7.855758 8.439150 4.801968 8.402219 7.259117 7.823771 4.334417 4.354210 9.367084 2.170148 3.064874 3.091987 10.094592 9.988317 1.107176 7.436833 7.135576 8.111320 5.180079 5.211764 9.663322 3.167881 3.216230 10.902380 10.715167 1.779740 1.780335 0.000000 C16H13N3O4S 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 0 330.25389999999976 AuxInfo=1/0/N:24,22,18,20,21,16,17,15,14,23,19,12,11,13,9,10,8,6,7,4,5,2,3,1/E:(4,5)(6,7)(20,21)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1,21.1,22.1,23.1/rA:37SO1O1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;;s6;s7s9;s10;s1;s8s11;s9;s13s14;s12;s12;s11;;s16s19;s17s19;s18;s8s22;s19;s6;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3347531 0.1275449 0.1185336 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= 15225 NPrTT= 78357 LenC2= 12719 LenP2D= 39457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 2.82D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 261 261 261 261 261 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1478.21614382249 -1477.09302459687 1.123119225617 -1477.47396153271 -0.380936935833 -1476.02984306317 1.444118469539 -1476.39247885952 -0.362635796354 -1478.99899509998 -2.606516240457 -1478.93633394350 0.062661156474 -1478.96681305538 -0.030479111878 -1479.03128438755 -0.064471332165 -1479.03513721339 -0.003852825837 -1479.03670211743 -0.001564904047 -1479.03700786910 -0.000305751664 -1479.03704331418 -0.000035445081 -1479.03704672787 -0.000003413690 -1479.03725153397 -0.000204806103 -1479.03724675286 0.000004781109 -1479.03725261198 -0.000005859114 -1479.03725212483 0.000000487144 -1479.03725260170 -0.000000476868 -1479.03725273545 -0.000000133748 -1479.03725273769 -0.000000002241 -1479.03725273798 -0.000000000286 -1479.03725273811 -0.000000000139 -1479.03725273813 -0.000000000012 -1479.03725274 24 1.472986989860e+03 -7.696790441360e+03 2.629524797431e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367538. IVT= 247588 IEndB= 247588 NGot= 939524096 MDV= 229554859 LenX= 229554859 LenY= 229479342 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= 37675 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720131176. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 9.62D+02 1.34D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 5.58D+02 6.64D+00. 111 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 2.08D+00 1.58D-01. 111 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 1.81D-03 3.73D-03. 100 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 4.80D-07 4.76D-05. 23 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 5.36D-11 1.51D-06. 3 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 1.36D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 570 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 339.411 -28.735 231.151 -12.334 -28.801 207.767 632.268 -116.553 549.655 -85.069 -146.676 546.336 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3985.200S 2018-02-28T22:31:29.000+01:00 -88.33448 -18.80199 -18.80033 -18.79470 -18.79182 -14.21401 -14.06217 -14.01742 -10.01132 -9.99139 -9.98225 -9.96650 -9.96109 -9.95857 -9.95576 -9.95525 -9.95245 -9.94543 -9.94518 -9.94149 -9.93911 -9.93347 -9.93277 -9.92041 -7.92465 -5.94442 -5.94335 -5.94159 -1.10615 -1.00695 -0.94909 -0.91230 -0.88997 -0.88148 -0.82810 -0.80389 -0.76207 -0.75304 -0.73846 -0.72097 -0.70898 -0.68641 -0.65304 -0.63350 -0.60663 -0.59514 -0.59400 -0.56728 -0.55728 -0.52730 -0.51341 -0.50347 -0.48914 -0.47073 -0.46981 -0.46698 -0.46108 -0.44870 -0.44647 -0.44610 -0.42676 -0.41993 -0.41807 -0.41496 -0.40432 -0.40057 -0.39261 -0.38091 -0.37154 -0.36586 -0.36000 -0.35907 -0.35277 -0.34494 -0.34061 -0.29857 -0.29654 -0.29192 -0.27651 -0.27194 -0.26921 -0.26715 -0.26633 -0.26157 -0.25936 -0.24645 -0.24026 -0.22373 -0.22181 -0.14313 -0.11912 -0.09801 -0.09548 -0.07952 -0.06958 -0.04584 -0.03713 -0.01753 -0.01072 0.02388 0.05212 0.05710 0.06738 0.08029 0.08626 0.09711 0.10446 0.10739 0.11643 0.11715 0.12290 0.12654 0.13016 0.13733 0.14387 0.14850 0.15247 0.16294 0.17108 0.17323 0.17576 0.18224 0.19537 0.20163 0.20793 0.21554 0.22196 0.23032 0.23856 0.24299 0.25160 0.25666 0.25807 0.26349 0.26910 0.28375 0.28678 0.29297 0.30163 0.30781 0.31206 0.31408 0.31956 0.32517 0.32652 0.32927 0.33708 0.34122 0.34431 0.34960 0.35682 0.36334 0.36607 0.37158 0.37253 0.37601 0.38040 0.38408 0.38641 0.38900 0.39154 0.40022 0.41101 0.42144 0.42629 0.43207 0.44680 0.46054 0.46829 0.47391 0.48115 0.48772 0.49995 0.52093 0.53635 0.54094 0.54604 0.55298 0.57241 0.57528 0.58342 0.58869 0.59121 0.59764 0.60188 0.60808 0.61640 0.61717 0.63308 0.64174 0.64678 0.67279 0.67940 0.69370 0.70503 0.70631 0.71255 0.71985 0.73837 0.75695 0.76489 0.76683 0.78460 0.80430 0.83057 0.84393 0.86606 0.88216 0.89163 0.90100 0.90905 0.92242 0.93210 0.94858 0.95791 0.96497 0.97439 0.98229 0.99484 1.00345 1.00481 1.01364 1.04501 1.05953 1.06288 1.10125 1.12128 1.13214 1.14422 1.15397 1.18500 1.19479 1.23709 1.26443 1.28182 1.32576 1.36311 1.39162 1.40668 1.43016 1.44427 1.45618 1.48229 1.57505 1.59425 1.74281 5.03918 5.06459 5.14313 7.38191 22.23155 22.25653 22.44879 22.49341 22.53091 22.53586 22.55854 22.57805 22.59775 22.62027 22.63108 22.66412 22.68027 22.71314 22.74092 22.75208 31.34629 31.48766 31.53447 41.42065 41.42533 41.45699 41.55071 191.62557 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 S O O O O N N N C 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 0.997514 -0.501742 -0.502827 -0.219878 -0.270918 -0.723221 0.028057 -0.013968 0.409668 0.118201 0.344142 -0.028209 -0.095976 -0.350091 -0.347211 -0.237800 -0.238430 -0.287769 0.450415 -0.355643 -0.369585 -0.179233 -0.361093 -0.794784 0.395174 0.284621 0.273124 0.287554 0.279511 0.313674 0.250153 0.249035 0.235041 0.248001 0.234343 0.232991 0.247158 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 C C C C C C C C C C C C C C C C 0.997514 -0.501742 -0.502827 -0.219878 -0.270918 -0.328047 0.028057 -0.013968 0.409668 0.118201 0.344142 -0.028209 -0.095976 -0.065470 -0.074087 0.049755 0.041081 0.025905 0.450415 -0.105490 -0.120550 0.055807 -0.113092 -0.080292 0.00000 9.09493820e-01 2.61896005e+00 8.32526005e-01 3.39410715e+02 -2.87350347e+01 2.31151240e+02 -1.23342022e+01 -2.88014605e+01 2.07767271e+02 -13.7748 -5.3760 -0.0018 -0.0018 -0.0014 6.0745 8.2751 11.7147 14.4677 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.9967 11.5816 13.8127 32.6656 45.0872 58.6308 89.5658 105.9990 116.2367 132.1941 165.6579 192.1142 203.5445 205.6686 228.4190 272.5132 287.2484 304.8453 308.8727 357.5285 379.6574 390.3803 394.7757 404.1111 405.8059 425.5586 441.9455 496.1221 500.0787 535.6805 538.8387 562.6210 584.5395 617.4258 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