Gaussian 09 GINC-KIMIK2026 CBGUSER 000178964 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 290.2330999999998 0 1 AuxInfo=1/0/N:13,10,11,16,9,21,19,20,17,18,15,14,12,8,7,6,5,4,3,2,1/E:(2,3)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.3/rA:40S3O1O1O1NNNCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;;s5;s8;s8;s8;s3s5s7;s9;s4s6s7;s6;s7;s15;s15;s17;s18;s19s20;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17071.inp" -scrdir="/scratch/" chk=000178964.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000178964 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 32 16 16 16 14 14 14 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 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R40 R41 1 1 1 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 15 15 16 16 16 17 17 18 18 19 19 20 20 21 2 5 6 12 14 8 12 14 15 12 14 16 9 10 11 13 22 23 24 25 26 27 28 29 30 31 32 17 18 33 34 35 19 36 20 37 21 38 21 39 40 1.498 1.6635 1.6673 1.2375 1.238 1.4599 1.3915 1.4045 1.441 1.4149 1.4204 1.4623 1.5474 1.5369 1.5349 1.525 1.0992 1.0932 1.0932 1.0967 1.0969 1.0971 1.0951 1.1028 1.0932 1.0937 1.0955 1.3932 1.3932 1.0942 1.094 1.0948 1.3948 1.0849 1.3949 1.0843 1.3947 1.0861 1.3949 1.0862 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 A66 A67 A68 A69 A70 A71 A72 2 2 5 1 1 8 1 1 14 12 12 14 5 5 5 9 9 10 8 8 8 13 13 22 8 8 8 24 24 25 8 8 8 27 27 28 3 3 5 9 9 9 30 30 31 4 4 6 6 6 17 7 7 7 33 33 34 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 5 6 6 8 12 12 14 15 15 14 16 16 9 10 11 10 11 11 13 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 5 7 7 30 31 32 31 32 32 6 7 7 17 18 18 33 34 35 34 35 35 19 36 36 20 37 37 21 38 38 21 39 39 20 40 40 113.1378 115.205 104.7034 119.2801 120.2523 120.1142 119.141 119.7728 120.7481 127.563 115.6391 115.6358 110.0788 108.2929 109.2447 108.7534 111.5178 108.8858 115.0044 108.2363 113.0552 107.1362 108.2374 104.4912 113.9985 111.1262 110.5332 107.4132 106.0934 107.3315 113.6094 116.141 106.5098 115.4942 101.2209 101.2979 121.8827 121.5397 116.5538 112.0173 111.6717 109.6184 108.7688 107.1304 107.4289 122.7831 120.5966 116.6198 119.8786 119.8855 120.2359 110.6347 110.8984 108.3009 108.8013 109.0451 109.1268 119.8838 123.0761 116.9016 119.8762 123.7402 116.2392 120.0 120.0406 119.953 119.9983 120.0596 119.9354 120.0059 119.9941 120.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2 2 6 6 2 2 5 5 1 1 1 12 12 12 1 1 8 8 1 1 15 15 1 1 14 14 14 14 16 16 12 12 16 16 12 12 12 14 14 14 5 5 5 10 10 10 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 9 9 9 10 10 10 8 8 8 22 22 22 23 23 23 6 6 18 18 6 6 17 17 15 15 36 36 15 15 37 37 17 17 38 38 18 18 39 39 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 5 5 5 5 6 6 6 6 8 8 8 8 8 8 12 12 12 12 14 14 14 14 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 8 12 8 12 14 15 14 15 9 10 11 9 10 11 3 7 3 7 4 7 4 7 17 18 17 18 3 5 3 5 4 6 4 6 33 34 35 33 34 35 13 22 23 13 22 23 13 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 19 36 19 36 20 37 20 37 21 38 21 38 21 39 21 39 20 40 20 40 19 40 19 40 24.7526 -162.0631 150.9749 -35.8409 162.2983 -24.3267 37.3732 -149.2517 114.4193 -126.8066 -8.3496 -58.7745 59.9996 178.4566 -171.3109 10.4388 1.8162 -176.434 165.9038 -13.8448 -7.4048 172.8466 156.7262 -23.3001 -30.0072 149.9665 -156.0305 22.2262 11.012 -170.7312 159.9383 -20.3072 -7.1046 172.6499 153.9599 33.135 -86.5811 -37.4103 -158.2352 82.0487 -61.5101 178.7555 63.5055 179.9984 60.264 -54.9859 59.9121 -59.8223 -175.0722 -69.7466 51.8007 170.8624 49.8636 171.411 -69.5273 171.5686 -66.8841 52.1776 -72.3559 65.1864 177.0924 165.7386 -56.7191 55.1869 45.7303 -176.7274 -64.8214 -61.4817 60.8044 179.7389 58.8594 -178.8544 -59.9199 171.0261 -66.6877 52.2468 179.982 -4.4318 0.0084 175.5946 -179.9785 -4.5151 -0.0049 175.4585 -0.007 179.0724 -175.8602 3.2192 -0.0001 179.0535 -175.7949 3.2587 0.0021 -179.9899 -179.0781 0.9299 0.0015 179.9935 -179.0533 0.9387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 240 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 40 40 40 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= 14196 NPrTT= 71373 LenC2= 12679 LenP2D= 39873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 8.26D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00285 0.00338 0.00378 0.00410 0.00621 0.00705 0.01198 0.01422 0.01559 0.01702 0.01880 0.02028 0.02157 0.02158 0.02158 0.02159 0.02167 0.02170 0.02182 0.02187 0.03077 0.03475 0.04205 0.04728 0.04898 0.05180 0.05268 0.05369 0.05443 0.05649 0.05769 0.05794 0.06227 0.06625 0.07469 0.07716 0.08755 0.08957 0.11726 0.12475 0.12659 0.14114 0.15765 0.15868 0.15990 0.15994 0.16000 0.16000 0.16000 0.16002 0.16007 0.16008 0.16029 0.16047 0.16065 0.16110 0.16119 0.16210 0.16497 0.17271 0.19358 0.21009 0.21879 0.21952 0.22053 0.22692 0.22968 0.23382 0.23888 0.24798 0.25082 0.25816 0.28121 0.28739 0.28977 0.29407 0.30184 0.33344 0.33786 0.34018 0.34025 0.34068 0.34115 0.34207 0.34249 0.34293 0.34338 0.34370 0.34430 0.34580 0.34741 0.35254 0.35261 0.35294 0.35393 0.35445 0.36436 0.36746 0.38817 0.39965 0.41290 0.42287 0.42821 0.45187 0.46466 0.46626 0.46750 0.47121 0.48627 0.65427 0.76468 0.86813 0.90300 RFO step: Lambda=-2.64169004D-07. 1 2 0.00066216 0.00000038 0.00000073 0.00000070 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 R40 R41 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 A65 A66 A67 A68 A69 A70 A71 A72 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 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3.05077 3.65614 3.70794 2.39108 2.38247 2.86689 2.63717 2.63070 2.68322 2.73628 2.73140 2.81176 2.95516 2.93865 2.92697 2.91403 2.09452 2.08646 2.07995 2.08724 2.08877 2.08436 2.07928 2.08697 2.08800 2.09124 2.08798 2.68867 2.68206 2.07890 2.07789 2.08414 2.66026 2.06879 2.66630 2.06671 2.67715 2.06995 2.67112 2.06936 2.06990 1.95564 1.80839 1.60049 2.20709 1.88497 2.13578 1.94603 2.07879 2.20045 2.16366 2.00042 1.99607 1.92721 1.87186 1.92211 1.92189 1.93673 1.88242 2.01565 1.86034 1.88760 1.90985 1.91227 1.87258 1.94816 1.92721 1.89464 1.90806 1.89564 1.88887 1.94629 1.98261 1.87553 1.87877 1.89100 1.88706 2.17124 2.09604 2.01587 1.96252 1.94420 1.92271 1.88928 1.87458 1.86665 2.16324 2.12413 1.99367 2.10208 2.08465 2.09593 1.89242 1.89494 1.94375 1.93044 1.90214 1.90041 2.08901 2.08746 2.10617 2.08897 2.08821 2.10597 2.09951 2.08839 2.09527 2.09986 2.08696 2.09632 2.09260 2.09478 2.09580 0.53498 -2.95478 2.37511 -1.11465 2.93081 0.12647 0.95543 -1.84890 1.63835 -2.55058 -0.50659 -1.10892 0.98533 3.02932 -2.68167 0.45120 0.12902 -3.02130 2.93996 -0.13216 -0.56744 2.64362 2.03307 -1.07374 -0.71773 2.45865 -2.42322 0.72670 0.17480 -2.95847 2.28907 -0.92026 -0.31014 2.76371 2.84784 0.74964 -1.34260 -0.78404 -2.88224 1.30871 -0.99115 -3.11640 1.15808 -3.05502 1.10291 -0.90580 1.14524 -0.98001 -2.98872 -1.07632 1.05001 3.11802 1.02132 -3.13554 -1.06752 3.13702 -1.01983 1.04818 -0.95548 1.17125 -3.02540 -3.09482 -0.96809 1.11844 1.08193 -3.07452 -0.98799 -1.05204 1.07229 3.14083 1.04642 -3.11243 -1.04389 3.09501 -1.06384 1.00470 -3.13457 0.04237 -0.02799 -3.13423 3.11123 -0.03927 0.00430 3.13698 0.03311 -3.11468 3.13898 -0.00882 0.01436 -3.13686 -3.11823 0.01373 -0.01461 3.13000 3.13322 -0.00536 -0.00935 3.12923 -3.14126 -0.00268 0.00023 -0.00016 0.00001 0.00007 -0.00002 0.00011 0.00003 -0.00002 0.00000 -0.00011 0.00005 0.00000 -0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00005 -0.00001 0.00004 -0.00003 0.00004 0.00001 -0.00005 -0.00006 0.00005 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 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0.00018 0.00023 0.00029 -0.00013 -0.00007 -0.00026 -0.00010 0.00010 0.00025 0.00005 0.00005 -0.00001 -0.00001 0.00001 0.00004 -0.00015 -0.00012 0.00005 -0.00007 0.00005 -0.00007 -0.00008 0.00004 -0.00012 0.00001 0.00027 -0.00160 0.00046 -0.00004 -0.00009 0.00064 0.00034 -0.00021 0.00006 -0.00042 0.00058 0.00000 -0.00014 -0.00005 -0.00005 0.00002 0.00002 -0.00005 0.00000 0.00000 0.00004 0.00000 0.00006 -0.00008 0.00003 0.00002 0.00000 0.00003 0.00001 0.00001 0.00000 0.00003 0.00006 0.00002 0.00004 0.00003 0.00002 0.00000 0.00005 0.00001 0.00002 0.00012 -0.00017 -0.00014 -0.00015 0.00035 -0.00027 0.00033 -0.00015 -0.00031 -0.00055 0.00029 -0.00015 0.00007 -0.00012 -0.00005 0.00007 -0.00004 0.00005 -0.00005 -0.00006 0.00008 0.00000 0.00003 -0.00001 -0.00002 0.00007 0.00012 0.00002 -0.00010 -0.00010 0.00007 -0.00007 -0.00005 -0.00021 0.00022 0.00006 0.00003 0.00014 -0.00018 -0.00003 0.00001 0.00007 -0.00004 -0.00002 0.00001 0.00036 -0.00012 -0.00025 0.00000 -0.00004 0.00003 0.00001 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0.00007 3.05104 3.65454 3.70840 2.39105 2.38238 2.86753 2.63751 2.63049 2.68328 2.73586 2.73197 2.81176 2.95502 2.93860 2.92692 2.91405 2.09454 2.08642 2.07994 2.08725 2.08881 2.08436 2.07934 2.08689 2.08803 2.09125 2.08798 2.68869 2.68207 2.07891 2.07789 2.08416 2.66032 2.06882 2.66634 2.06675 2.67717 2.06995 2.67117 2.06937 2.06992 1.95576 1.80823 1.60035 2.20694 1.88532 2.13551 1.94636 2.07864 2.20014 2.16312 2.00071 1.99592 1.92728 1.87174 1.92206 1.92197 1.93669 1.88248 2.01561 1.86028 1.88768 1.90985 1.91231 1.87257 1.94814 1.92728 1.89476 1.90809 1.89554 1.88877 1.94636 1.98254 1.87548 1.87856 1.89122 1.88712 2.17127 2.09618 2.01569 1.96249 1.94421 1.92278 1.88925 1.87456 1.86666 2.16360 2.12401 1.99342 2.10208 2.08461 2.09596 1.89242 1.89486 1.94377 1.93043 1.90215 1.90046 2.08902 2.08741 2.10619 2.08896 2.08812 2.10608 2.09944 2.08846 2.09527 2.09983 2.08705 2.09626 2.09267 2.09478 2.09573 0.53531 -2.95469 2.37521 -1.11480 2.93008 0.12614 0.95464 -1.84930 1.63811 -2.55076 -0.50679 -1.10900 0.98532 3.02928 -2.68078 0.45157 0.12970 -3.02114 2.94131 -0.13069 -0.56648 2.64470 2.03311 -1.07356 -0.71736 2.45915 -2.42336 0.72705 0.17381 -2.95896 2.28794 -0.92148 -0.31056 2.76321 2.84706 0.74891 -1.34335 -0.78572 -2.88387 1.30705 -0.99065 -3.11583 1.15865 -3.05447 1.10353 -0.90517 1.14570 -0.97948 -2.98819 -1.07635 1.05005 3.11806 1.02136 -3.13543 -1.06742 3.13709 -1.01970 1.04831 -0.95498 1.17148 -3.02519 -3.09436 -0.96790 1.11862 1.08229 -3.07444 -0.98791 -1.05124 1.07303 -3.14155 1.04712 -3.11179 -1.04319 3.09572 -1.06319 1.00540 -3.13450 0.04271 -0.02806 -3.13403 3.11115 -0.03924 0.00435 3.13715 0.03316 -3.11469 3.13874 -0.00911 0.01436 -3.13685 -3.11835 0.01363 -0.01460 3.12990 3.13326 -0.00542 -0.00937 3.12931 -3.14129 -0.00261 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000227 0.000026 0.004658 0.000662 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.588798e-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 R40 R41 1 1 1 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 15 15 16 16 16 17 17 18 18 19 19 20 20 21 2 5 6 12 14 8 12 14 15 12 14 16 9 10 11 13 22 23 24 25 26 27 28 29 30 31 32 17 18 33 34 35 19 36 20 37 21 38 21 39 40 1.6144 1.9347 1.9622 1.2653 1.2608 1.5171 1.3955 1.3921 1.4199 1.448 1.4454 1.4879 1.5638 1.5551 1.5489 1.542 1.1084 1.1041 1.1007 1.1045 1.1053 1.103 1.1003 1.1044 1.1049 1.1066 1.1049 1.4228 1.4193 1.1001 1.0996 1.1029 1.4078 1.0948 1.4109 1.0937 1.4167 1.0954 1.4135 1.0951 1.0953 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-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 A65 A66 A67 A68 A69 A70 A71 A72 2 2 5 1 1 8 1 1 14 12 12 14 5 5 5 9 9 10 8 8 8 13 13 22 8 8 8 24 24 25 8 8 8 27 27 28 3 3 5 9 9 9 30 30 31 4 4 6 6 6 17 7 7 7 33 33 34 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 5 6 6 8 12 12 14 15 15 14 16 16 9 10 11 10 11 11 13 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 5 7 7 30 31 32 31 32 32 6 7 7 17 18 18 33 34 35 34 35 35 19 36 36 20 37 37 21 38 38 21 39 39 20 40 40 112.05 103.6133 91.7011 126.4569 108.0009 122.3714 111.4993 119.1059 126.0765 123.9687 114.6154 114.3664 110.4209 107.2494 110.1286 110.1164 110.9667 107.8548 115.4885 106.5894 108.1515 109.4262 109.5652 107.2912 111.6215 110.4212 108.5548 109.3241 108.612 108.2243 111.5143 113.5954 107.4601 107.6455 108.3462 108.1208 124.403 120.0943 115.5008 112.4441 111.3943 110.1634 108.248 107.4056 106.9511 123.9446 121.7035 114.2289 120.4403 119.4416 120.088 108.4276 108.5723 111.3688 110.6059 108.9844 108.8854 119.6915 119.6025 120.6746 119.6892 119.6454 120.6634 120.2929 119.6561 120.05 120.3134 119.5738 120.1105 119.8974 120.022 120.0804 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2 2 6 6 2 2 5 5 1 1 1 12 12 12 1 1 8 8 1 1 15 15 1 1 14 14 14 14 16 16 12 12 16 16 12 12 12 14 14 14 5 5 5 10 10 10 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 9 9 9 10 10 10 8 8 8 22 22 22 23 23 23 6 6 18 18 6 6 17 17 15 15 36 36 15 15 37 37 17 17 38 38 18 18 39 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 5 5 5 5 6 6 6 6 8 8 8 8 8 8 12 12 12 12 14 14 14 14 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 8 12 8 12 14 15 14 15 9 10 11 9 10 11 3 7 3 7 4 7 4 7 17 18 17 18 3 5 3 5 4 6 4 6 33 34 35 33 34 35 13 22 23 13 22 23 13 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 19 36 19 36 20 37 20 37 21 38 21 38 21 39 21 39 20 40 20 40 19 40 19 30.6523 -169.2962 136.0836 -63.865 167.9229 7.2462 54.7423 -105.9343 93.8706 -146.1374 -29.0254 -63.5366 56.4553 173.5673 -153.6482 25.8519 7.3923 -173.1076 168.4476 -7.572 -32.5122 151.4682 116.4863 -61.5208 -41.1227 140.8702 -138.84 41.6367 10.0152 -169.5081 131.1539 -52.7272 -17.7698 158.3492 163.1693 42.9513 -76.9251 -44.9222 -165.1402 74.9834 -56.7886 -178.5565 66.353 -175.04 63.1921 -51.8984 65.6172 -56.1507 -171.2412 -61.6689 60.1611 178.6495 58.5171 -179.653 -61.1646 179.738 -58.432 60.0564 -54.7449 67.1078 -173.3428 -177.3202 -55.4676 64.0819 61.9901 -176.1573 -56.6079 -60.2775 61.4379 -180.0437 59.9555 -178.3291 -59.8107 177.3312 -60.9534 57.5649 -179.5976 2.4275 -1.6035 -179.5784 178.2604 -2.25 0.2462 179.7358 1.8973 -178.4583 179.8501 -0.5055 0.823 -179.7288 -178.6613 0.7869 -0.837 179.3357 179.52 -0.3072 -0.5357 179.2915 -179.9809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2330999999998 AuxInfo=1/0/N:13,10,11,16,9,21,19,20,17,18,15,14,12,8,7,6,5,4,3,2,1/E:(2,3)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.3/rA:40S3O1O1O1NNNCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;;s5;s8;s8;s8;s3s5s7;s9;s4s6s7;s6;s7;s15;s15;s17;s18;s19s20;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.497990 0.000000 3.803548 4.932741 0.000000 3.804972 4.988228 4.558227 0.000000 1.663529 2.640018 2.299228 4.167580 0.000000 1.667345 2.674194 4.163604 2.321266 2.637305 0.000000 2.877678 4.295313 2.316275 2.310912 2.387127 2.403718 0.000000 2.697034 3.021780 2.785836 5.598285 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7.073065 7.461789 7.136952 5.653166 6.946927 1.793309 1.791770 0.000000 4.197389 4.574045 4.984416 2.937579 3.945170 2.697120 3.851302 4.767046 6.230813 4.535134 5.006889 4.115697 6.965605 2.842709 2.182120 4.900004 1.094759 3.450810 2.180074 3.926099 3.445790 6.889591 6.403120 4.785077 3.656182 5.433112 4.226336 5.599904 5.782210 7.135639 6.640761 7.999888 5.240587 5.797335 4.803491 0.000000 3.244774 2.831657 6.762313 4.477330 4.859915 2.673857 4.920620 5.896248 6.993775 6.766041 5.532584 5.497326 6.783379 3.921851 2.178531 6.116675 3.450645 1.093658 3.925341 2.181921 3.444276 7.772981 7.545835 7.298543 6.324743 7.601855 4.938190 5.246942 6.548827 6.500080 6.207477 7.809502 5.954622 6.790395 6.757490 4.349524 0.000000 6.040962 5.816508 7.405397 5.057976 6.079017 4.633289 6.296002 6.615467 8.170628 6.311085 6.356869 6.524264 8.894600 5.143731 3.439789 7.357990 2.169688 3.927142 1.095370 3.442630 2.181965 8.646021 8.523921 6.785210 5.267516 6.955348 5.325175 6.902486 6.950914 8.835583 8.691642 9.973255 7.575748 8.284326 7.243794 2.508270 5.020603 0.000000 5.407140 4.545797 8.692058 6.100174 6.690555 4.620262 7.002456 7.442870 8.738470 8.039388 6.742238 7.463750 8.724973 5.817440 3.438233 8.225817 3.926454 2.171412 3.443267 1.095058 2.179483 9.332692 9.389401 8.721145 7.350282 8.724560 5.869134 6.581103 7.560539 8.298324 8.343373 9.793579 8.099956 9.010847 8.672568 5.021148 2.509222 4.349205 0.000000 6.504514 5.803068 8.956590 6.321894 7.179687 5.342433 7.536596 7.749598 9.245407 7.862336 7.108485 7.872501 9.636924 6.277207 3.922759 8.721274 3.440502 3.441582 2.181643 2.179396 1.095344 9.720663 9.808475 8.520247 6.930733 8.461871 6.048257 7.317401 7.751057 9.325994 9.395878 10.741151 8.751062 9.618332 8.868084 4.350125 4.349546 2.513240 2.511855 0.000000 0.4291908 0.2277480 0.1881535 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= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14196 NPrTT= 71373 LenC2= 12755 LenP2D= 39874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 9.57D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 40 MxSgA2= 40. 1 Closed 1 0 1 -1330.62327462691 -1329.26760971177 1.355664915143 -1330.67503319760 -1.407423485833 -1331.23763241474 -0.562599217135 -1331.36834544343 -0.130713028699 -1331.42293337352 -0.054587930085 -1331.42493695336 -0.002003579835 -1331.42596713471 -0.001030181351 -1331.42610477992 -0.000137645213 -1331.42612142131 -0.000016641395 -1331.42612662097 -0.000005199658 -1331.42637346192 -0.000246840947 -1331.42637293421 0.000000527705 -1331.42637387264 -0.000000938428 -1331.42637397224 -0.000000099595 -1331.42637404402 -0.000000071783 -1331.42637404855 -0.000000004535 -1331.42637404899 -0.000000000439 -1331.42637404908 -0.000000000083 -1331.42637404899 0.000000000085 -1331.42637405 20 1.328051340017e+03 -7.138754564739e+03 2.471297876470e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.13076478e-01 -2.87912762e-01 5.16821203e-02 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 16 8 8 8 7 7 7 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 1 1 1 1 1 -0.021215468 0.012148114 0.174503150 0.058185606 -0.096120700 -0.049451447 -0.026197094 0.019620399 -0.004204090 0.016285215 0.022757272 0.003802151 -0.040485486 0.045483682 -0.047498427 0.056847969 0.059767736 -0.044422118 0.002840511 -0.007873255 0.012200598 -0.022044844 -0.007398653 -0.015109096 -0.009511298 -0.008162311 0.007225956 -0.002620802 -0.002866359 -0.013146036 -0.043854972 -0.029767430 -0.016523007 0.018226385 -0.012033964 -0.002247464 -0.000973855 -0.000230681 0.002730724 -0.011875447 -0.009640997 -0.002115719 -0.013676179 0.005786876 -0.001158081 -0.000526074 0.011319211 -0.002216284 0.006950927 0.009798146 -0.020019112 0.004061631 -0.012159555 0.018249773 0.004013077 0.001803753 -0.002237425 0.004289380 -0.004088594 0.001019491 0.014835841 -0.005396090 -0.001287992 -0.000608114 -0.005915248 -0.006236864 0.004359452 0.006925961 -0.005186394 -0.001140130 0.005548052 0.004327778 0.005756430 -0.001482626 -0.002570337 -0.002271508 -0.006381403 0.000014589 0.005116230 0.001947363 0.006836650 0.006832239 0.001631845 -0.001719996 -0.012988796 0.002922242 -0.003068402 0.002833231 -0.006519143 0.002771564 0.005856439 0.004040312 0.004288038 -0.004959089 0.001152607 0.003901465 0.004679087 -0.000813648 0.001023652 -0.003960827 -0.003302275 -0.000744283 -0.001020896 0.007953020 -0.003079840 -0.004898982 0.003839521 0.002662007 -0.007109729 -0.001218305 -0.000184621 0.003047075 0.004157921 -0.003203293 0.000624420 -0.005240853 0.002723921 0.006298446 -0.001991942 -0.000651178 0.174503150 0.024286787 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1331.53642507475 -1331.53644705079 -0.000021976040 -1331.53644323755 0.000003813243 -1331.53644735575 -0.000004118202 -1331.53644748240 -0.000000126647 -1331.53644752118 -0.000000038784 -1331.53644753019 -0.000000009011 -1331.53644753088 -0.000000000688 -1331.53644753078 0.000000000106 -1331.53644753083 -0.000000000057 -1331.53644753 10 1.325897025318e+03 -7.051199706982e+03 2.429302926931e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 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 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 -88.257571 -18.800152 -18.759208 -18.758710 -14.061215 -14.060315 -14.057540 -10.049269 -10.047822 -9.968903 -9.966045 -9.929751 -9.922879 -9.922636 -9.921021 -9.920580 -9.919603 -9.897435 -9.890367 -9.889584 -9.889046 -7.850711 -5.871444 -5.869637 -5.864064 -0.995609 -0.973862 -0.964149 -0.883165 -0.858951 -0.847913 -0.783281 -0.741702 -0.697194 -0.691157 -0.673827 -0.664238 -0.639528 -0.624641 -0.609969 -0.573449 -0.566171 -0.559774 -0.533471 -0.511493 -0.485420 -0.461351 -0.456308 -0.447028 -0.437390 -0.421167 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5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74138 1.22681 0.98440 1.00062 1.19031 0.75845 1.79298 1.79410 1.79689 0.21126 0.21001 0.21104 0.62887 0.65594 0.67541 0.42163 0.23398 0.58355 1.13286 0.85885 0.98605 1.02183 1.12283 0.90763 1.22814 0.45385 0.31446 0.49070 1.13252 0.85915 0.97295 0.87042 1.07026 1.24299 1.06340 0.28629 0.38597 0.36897 1.13254 0.85913 0.97760 0.86154 1.19913 1.11832 1.05314 0.33703 0.29330 0.37525 1.15956 0.83066 0.82911 0.83844 1.04911 0.92744 0.97946 0.38941 0.12494 0.37857 1.15946 0.83068 0.82919 0.82120 0.94968 0.92620 1.12118 0.28200 0.15565 0.43866 1.15928 0.83095 0.82276 0.74420 0.93696 0.97879 1.14015 0.08594 0.18984 0.41118 1.17454 0.81397 0.74312 0.47458 0.83256 0.82411 0.84113 0.00174 0.00650 -0.03072 1.17430 0.81421 0.72372 0.63257 0.85070 0.94238 0.86517 0.11511 0.17263 0.05997 1.17425 0.81424 0.72456 0.71575 0.92888 0.94176 0.83923 0.22795 0.22028 0.12339 1.17421 0.81425 0.72196 0.72261 0.92455 0.85688 0.93826 0.20191 0.14362 0.22671 1.17448 0.81434 0.79053 0.13860 0.83813 0.85324 0.79972 0.04856 0.05509 0.13187 1.17424 0.81436 0.72281 0.69678 0.92026 0.91821 0.86818 0.24262 0.22451 0.13677 1.17447 0.81430 0.78795 0.17310 0.84638 0.85675 0.79027 0.11821 0.06626 0.15747 1.17438 0.81411 0.76446 0.31523 0.80085 0.85591 0.91646 -0.02519 0.07144 -0.18839 1.17427 0.81436 0.73821 0.69106 0.96121 0.75660 0.96391 0.18212 0.07837 0.22210 1.17440 0.81402 0.75738 0.53619 0.88105 0.83148 0.89581 0.14251 0.19417 0.09668 1.17441 0.81404 0.75881 0.53807 0.85152 0.81899 0.93468 0.10969 0.15227 0.19107 1.17442 0.81414 0.75647 0.52862 0.85905 0.81313 0.93319 0.06489 0.13012 0.13978 1.17441 0.81417 0.75706 0.52109 0.86626 0.82577 0.91442 0.11612 0.19968 0.01924 1.17443 0.81416 0.75785 0.53559 0.87492 0.81508 0.90716 0.17377 0.17475 0.00783 0.51261 0.29354 0.51035 0.23558 0.50788 0.22121 0.50954 0.27178 0.50944 0.27814 0.50831 0.25469 0.51102 0.24998 0.50998 0.28201 0.51167 0.26809 0.51097 0.27793 0.50979 0.26203 0.50967 0.25002 0.50898 0.24730 0.50875 0.23165 0.51324 0.23656 0.51342 0.23532 0.51484 0.25292 0.51516 0.25177 0.51517 0.25100 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S O O O N N N 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 H H H H H 0.882356 -0.517206 -0.252923 -0.206973 -0.506703 -0.513916 -0.300063 0.318479 -0.350753 -0.710295 -0.724982 0.355437 -0.718722 0.214834 0.500754 -0.582195 -0.323698 -0.343551 -0.213799 -0.208217 -0.235543 0.193847 0.254067 0.270915 0.218682 0.212424 0.236998 0.238997 0.208008 0.220244 0.211097 0.228176 0.240303 0.243715 0.259596 0.250203 0.251266 0.232238 0.233073 0.233831 0.00000 -1.68430758e-01 -9.63440559e-01 -6.80722472e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4281 -2.4488 -0.0017 2.4860 -126.5084 -139.5921 -123.9324 -4.3903 -4.7708 5.5988 3.5026 -9.5811 6.0786 -4.3903 -4.7708 5.5988 101.4419 14.3792 -76.3390 -1.8455 -71.9672 -28.6311 32.9674 6.9261 -20.5279 -14.6470 -4924.7934 -2261.2403 -1102.7101 -30.3294 -9.9003 2.4066 -13.5787 52.7827 -65.1517 -1226.1775 -964.5630 -556.4628 -2.5971 12.7396 16.1174 0 -1331.5364475 6.086E-9 5.405E-5 2.6040815,-7.1233456,4.5192642,-3.2641161,-3.5469967,4.1626024 C01 [X(C14H19N3O3S1)] -0.1684308 -0.9634406 -0.0006807 @ -0.000203274 0.000194530 -0.000101116 0.000092276 -0.000205656 0.000009990 -0.000067870 0.000037332 -0.000003235 -0.000022373 -0.000015864 -0.000017945 0.000242084 0.000033982 0.000160342 -0.000092643 -0.000010561 -0.000018479 -0.000175096 -0.000019502 0.000019583 -0.000091407 -0.000077727 -0.000003219 -0.000001245 0.000010573 -0.000029784 0.000009117 0.000003229 0.000028103 -0.000037981 0.000025731 -0.000059103 0.000162313 0.000022474 0.000006595 -0.000008916 0.000012112 -0.000000330 0.000128238 -0.000002336 -0.000045245 0.000007559 0.000039589 0.000030860 0.000017911 0.000011641 -0.000006852 0.000003586 -0.000021536 -0.000021187 -0.000007104 0.000011775 0.000002243 -0.000007724 0.000015723 -0.000030603 0.000011967 -0.000016395 0.000003985 0.000004551 -0.000002136 0.000009841 -0.000000871 -0.000003046 0.000002161 0.000009342 -0.000012704 0.000002588 -0.000004205 -0.000004777 0.000001769 -0.000002522 -0.000006667 -0.000010478 -0.000004333 -0.000005538 -0.000013003 0.000005398 -0.000005788 0.000025438 0.000011695 -0.000008495 0.000022899 0.000001666 0.000009628 0.000021966 0.000006385 -0.000002786 0.000007068 0.000000065 0.000008425 0.000008409 0.000003892 -0.000002556 0.000009095 0.000001382 0.000000161 -0.000000890 -0.000000141 -0.000003259 -0.000006171 0.000005078 0.000001658 -0.000009620 -0.000003656 0.000010083 0.000002512 -0.000005915 0.000000750 0.000007388 0.000003837 -0.000010553 -0.000001697 0.000006702 -0.000001008 -0.000003164 0.000002231 -0.000010503 -0.000000714 290.2330999999998 AuxInfo=1/0/N:13,10,11,16,9,21,19,20,17,18,15,14,12,8,7,6,5,4,3,2,1/E:(2,3)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.3/rA:40S3O1O1O1NNNCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;;s5;s8;s8;s8;s3s5s7;s9;s4s6s7;s6;s7;s15;s15;s17;s18;s19s20;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000178964 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H19N3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.2330999999998 0 1 AuxInfo=1/0/N:13,10,11,16,9,21,19,20,17,18,15,14,12,8,7,6,5,4,3,2,1/E:(2,3)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.3/rA:40S3O1O1O1NNNCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;;s5;s8;s8;s8;s3s5s7;s9;s4s6s7;s6;s7;s15;s15;s17;s18;s19s20;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17196.inp" -scrdir="/scratch/" chk=000178964-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 000178964 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 32 16 16 16 14 14 14 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 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000334 0.000070 0.099729 0.027378 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.625424e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1964.4633669699 256 592 256 82 82 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2330999999998 AuxInfo=1/0/N:13,10,11,16,9,21,19,20,17,18,15,14,12,8,7,6,5,4,3,2,1/E:(2,3)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.3/rA:40S3O1O1O1NNNCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;;s5;s8;s8;s8;s3s5s7;s9;s4s6s7;s6;s7;s15;s15;s17;s18;s19s20;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.614399 0.000000 3.905571 5.232929 0.000000 4.011698 5.144827 4.420438 0.000000 1.934745 2.948679 2.354543 4.172021 0.000000 1.962158 2.819131 4.262854 2.342547 2.796191 0.000000 2.759219 4.285251 2.352656 2.365155 2.405008 2.382987 0.000000 3.087569 3.526454 2.936111 5.563770 1.517091 4.142632 3.832801 0.000000 3.898281 4.454351 3.097740 6.590240 2.530336 5.284327 4.500944 1.563804 0.000000 4.271859 4.728127 3.028349 5.733067 2.473647 4.769746 4.297495 1.555065 2.556650 0.000000 3.288972 2.956124 4.439269 6.289894 2.513538 4.448608 4.888423 1.548884 2.564750 2.508836 0.000000 2.712843 4.091029 1.265307 3.577255 1.395531 3.031824 1.447977 2.552673 3.145318 3.014636 3.838695 0.000000 3.693824 4.201490 3.873938 6.949518 3.064394 5.441688 4.781554 2.626557 1.542038 3.968554 3.178769 3.699207 0.000000 2.791092 4.031129 3.600512 1.260751 2.987562 1.392109 1.445393 4.435525 5.435595 4.821902 5.151359 2.554323 5.726185 0.000000 2.928585 3.055635 5.395510 2.997422 3.733883 1.419900 3.697633 4.807492 6.148375 5.258895 4.749025 4.204033 6.405576 2.506401 0.000000 4.137711 5.712012 2.722774 2.761697 3.726683 3.683341 1.487920 5.021971 5.422884 5.322146 6.238227 2.470897 5.673224 2.465286 4.953562 0.000000 3.987446 4.073338 5.626080 3.259439 4.202743 2.467277 4.249421 5.055549 6.537000 5.085906 5.020529 4.598072 7.091172 3.075036 1.422781 5.414671 0.000000 3.447171 3.047927 6.592923 4.132215 4.713846 2.451859 4.832844 5.690111 6.960228 6.335819 5.324464 5.352904 6.990349 3.684951 1.419284 6.073674 2.462391 0.000000 5.147378 4.882625 6.966177 4.487236 5.449490 3.748432 5.655960 6.116734 7.646088 6.061555 5.819042 5.962597 8.215209 4.446438 2.447504 6.799646 1.407750 2.831823 0.000000 4.736306 4.056045 7.760456 5.165251 5.841834 3.740511 6.106986 6.634003 7.995281 7.124272 6.062301 6.555959 8.115474 4.892351 2.447205 7.339034 2.831409 1.410943 2.449739 0.000000 5.457234 4.874919 7.927330 5.313372 6.159145 4.247094 6.454596 6.827762 8.308917 7.011184 6.292129 6.819125 8.675685 5.202237 2.827423 7.654069 2.449638 2.449888 1.416685 1.413495 0.000000 4.817968 5.116182 4.001787 7.553004 3.460544 6.195476 5.544587 2.159564 1.108373 2.773827 2.726800 4.153560 2.177905 6.416057 6.921980 6.467313 7.198295 7.691046 8.197259 8.614584 8.851618 0.000000 4.371610 5.217510 2.433570 6.473497 2.804459 5.542805 4.285150 2.177230 1.104110 2.703438 3.500506 2.902482 2.176524 5.412183 6.532853 4.944200 6.856966 7.485893 8.052349 8.580480 8.839458 1.781859 0.000000 4.671680 5.426442 2.351780 5.572775 2.747645 5.025551 4.038625 2.211569 2.806454 1.100661 3.488447 2.746587 4.238424 4.766622 5.685891 4.798032 5.494696 6.883695 6.576276 7.758656 7.631133 3.149308 2.495434 0.000000 4.294452 4.616098 3.557137 5.316938 2.718795 4.398784 4.328575 2.199275 3.522705 1.104523 2.735157 3.298850 4.806879 4.525852 4.633964 5.438841 4.232468 5.744281 5.103576 6.394128 6.123797 3.774735 3.734182 1.798889 0.000000 5.145793 5.390643 3.929819 6.826649 3.433170 5.784684 5.380365 2.175752 2.783209 1.105328 2.720620 4.052440 4.255464 5.915700 6.177165 6.372200 5.945914 7.166901 6.783566 7.854542 7.689994 2.540981 3.022940 1.791584 1.790346 0.000000 3.277250 2.723028 4.817843 5.894610 2.742716 4.017126 4.897635 2.206514 3.534673 2.779038 1.102996 4.057461 4.165180 4.853385 4.017639 6.322762 4.142433 4.567472 4.805465 5.153848 5.267842 3.757726 4.354947 3.798072 2.544905 3.111754 0.000000 3.056328 2.461326 4.931130 6.606542 2.869726 4.557090 5.143228 2.230257 2.824271 3.502496 1.100305 4.226034 2.861818 5.405031 4.908723 6.503726 5.446770 5.244735 6.232291 6.037300 6.495564 3.054969 3.864690 4.388024 3.780958 3.728946 1.778494 0.000000 4.385136 3.974799 5.057703 7.264978 3.448335 5.512021 5.837910 2.155265 2.801802 2.672065 1.104379 4.669081 3.580647 6.160698 5.735842 7.124383 5.855053 6.296365 6.534044 6.908832 7.025335 2.505502 3.740601 3.694685 2.999445 2.411940 1.789715 1.784993 0.000000 3.703143 3.779169 4.758980 7.363306 3.454916 5.572828 5.371476 2.925566 2.213530 4.368133 2.899621 4.378524 1.104921 6.107511 6.368467 6.420135 7.111000 6.757381 8.113852 7.791444 8.419117 2.550926 3.113457 4.868957 5.081942 4.559223 3.873565 2.259129 3.261118 0.000000 3.076806 3.898229 3.520721 6.224760 2.770394 4.811289 4.032141 2.919063 2.201706 4.304669 3.622478 3.189059 1.106636 5.015869 5.918753 4.858991 6.739888 6.501502 7.943226 7.733008 8.384063 3.108644 2.542535 4.454322 5.030510 4.829919 4.438011 3.262039 4.273932 1.791996 0.000000 4.720759 5.255737 4.437147 7.839946 4.068078 6.462167 5.578935 3.568619 2.184791 4.739610 4.157503 4.499950 1.104910 6.645733 7.480147 6.278320 8.167753 8.062609 9.308939 9.204223 9.780030 2.515781 2.501368 4.876500 5.678860 4.891583 5.192624 3.840608 4.379560 1.781030 1.777206 0.000000 4.456139 6.000226 3.791434 2.617516 4.479059 3.801607 2.111630 5.880265 6.315459 6.285963 6.971178 3.376387 6.392510 2.606040 5.030027 1.100104 5.620219 6.007694 6.955180 7.280367 7.692794 7.389658 5.913902 5.837949 6.324229 7.356506 6.984163 7.132968 7.925401 7.061441 5.476049 7.003604 0.000000 4.435016 6.041189 2.506481 3.837805 3.891678 4.429909 2.113089 5.027017 5.101331 5.421701 6.347246 2.602011 5.243008 3.376311 5.777448 1.099573 6.307530 6.844203 7.710370 8.157386 8.538604 6.141432 4.496427 4.818204 5.751178 6.392556 6.616218 6.554138 7.169470 6.100615 4.420425 5.682768 1.808516 0.000000 4.909526 6.415818 2.875022 2.845102 4.210023 4.209794 2.150838 5.374425 5.860754 5.355448 6.651760 2.896643 6.350303 2.875476 5.314609 1.102878 5.497629 6.557063 6.836666 7.717189 7.841159 6.828452 5.283826 4.696852 5.387674 6.386326 6.670313 7.073065 7.461789 7.136952 5.653166 6.946927 1.793310 1.791770 0.000000 4.197389 4.574046 4.984415 2.937578 3.945170 2.697120 3.851302 4.767047 6.230812 4.535134 5.006889 4.115697 6.965605 2.842708 2.182121 4.900003 1.094760 3.450810 2.180075 3.926099 3.445791 6.889592 6.403120 4.785076 3.656182 5.433112 4.226337 5.599904 5.782210 7.135640 6.640761 7.999888 5.240587 5.797334 4.803491 0.000000 3.244773 2.831657 6.762313 4.477331 4.859915 2.673857 4.920621 5.896248 6.993774 6.766040 5.532583 5.497326 6.783379 3.921851 2.178530 6.116675 3.450644 1.093657 3.925341 2.181920 3.444277 7.772981 7.545835 7.298543 6.324743 7.601855 4.938190 5.246942 6.548827 6.500080 6.207477 7.809501 5.954622 6.790395 6.757490 4.349525 0.000000 6.040962 5.816508 7.405396 5.057976 6.079017 4.633288 6.296002 6.615467 8.170628 6.311085 6.356869 6.524264 8.894600 5.143731 3.439790 7.357990 2.169687 3.927142 1.095370 3.442630 2.181965 8.646021 8.523921 6.785210 5.267516 6.955348 5.325175 6.902486 6.950914 8.835583 8.691642 9.973254 7.575748 8.284325 7.243794 2.508270 5.020603 0.000000 5.407141 4.545797 8.692058 6.100174 6.690556 4.620262 7.002456 7.442871 8.738470 8.039388 6.742238 7.463750 8.724973 5.817440 3.438234 8.225818 3.926453 2.171413 3.443267 1.095059 2.179484 9.332693 9.389402 8.721145 7.350282 8.724560 5.869135 6.581103 7.560539 8.298324 8.343373 9.793579 8.099956 9.010847 8.672569 5.021149 2.509222 4.349206 0.000000 6.504514 5.803068 8.956589 6.321894 7.179686 5.342432 7.536596 7.749598 9.245406 7.862335 7.108484 7.872500 9.636924 6.277206 3.922759 8.721274 3.440500 3.441582 2.181643 2.179397 1.095344 9.720663 9.808475 8.520246 6.930732 8.461870 6.048257 7.317401 7.751056 9.325994 9.395877 10.741150 8.751061 9.618331 8.868083 4.350125 4.349545 2.513240 2.511856 0.000000 C14H19N3O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2330999999998 AuxInfo=1/0/N:13,10,11,16,9,21,19,20,17,18,15,14,12,8,7,6,5,4,3,2,1/E:(2,3)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.3/rA:40S3O1O1O1NNNCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;;s5;s8;s8;s8;s3s5s7;s9;s4s6s7;s6;s7;s15;s15;s17;s18;s19s20;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;s16;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4291908 0.2277481 0.1881535 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= 14196 NPrTT= 71373 LenC2= 12755 LenP2D= 39874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 9.57D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 40 MxSgA2= 40. 1 Closed 1 0 1 -1330.68695052400 -1329.33244626073 1.354504263264 -1330.59196574068 -1.259519479943 -1331.25383120001 -0.661865459332 -1331.33233142985 -0.078500229844 -1331.50000922070 -0.167677790851 -1331.52813390447 -0.028124683770 -1331.53374339118 -0.005609486710 -1331.53572958415 -0.001986192968 -1331.53600754586 -0.000277961709 -1331.53603402045 -0.000026474590 -1331.53603753193 -0.000003511478 -1331.53632416898 -0.000286637047 -1331.53632426448 -0.000000095506 -1331.53632422305 0.000000041429 -1331.53632445398 -0.000000230926 -1331.53632467277 -0.000000218789 -1331.53632468029 -0.000000007526 -1331.53632468099 -0.000000000698 -1331.53632468107 -0.000000000079 -1331.53632468112 -0.000000000052 -1331.53632468112 0.000000000006 -1331.53632468 22 1.325897611618e+03 -7.051200446545e+03 2.429303143276e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795758. IVT= 218734 IEndB= 218734 NGot= 939524096 MDV= 398215507 LenX= 398215507 LenY= 398149530 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= 32896 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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=549588863. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 6.71D+02 1.20D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 4.77D+02 4.65D+00. 120 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 2.43D+00 2.31D-01. 120 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 2.38D-03 9.93D-03. 85 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 3.75D-07 4.14D-05. 9 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 2.52D-11 4.12D-07. 3 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 3.57D-15 5.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 577 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.479 22.067 199.461 -1.217 10.846 171.964 520.269 69.410 446.070 22.318 83.370 375.955 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4253.900S 2017-09-12T18:27:44.000+02:00 -88.25756 -18.80014 -18.75921 -18.75872 -14.06122 -14.06032 -14.05754 -10.04927 -10.04782 -9.96889 -9.96603 -9.92975 -9.92287 -9.92263 -9.92102 -9.92058 -9.91959 -9.89743 -9.89036 -9.88958 -9.88904 -7.85071 -5.87144 -5.86963 -5.86406 -0.99561 -0.97386 -0.96415 -0.88317 -0.85895 -0.84791 -0.78328 -0.74170 -0.69719 -0.69116 -0.67382 -0.66424 -0.63953 -0.62464 -0.60997 -0.57345 -0.56617 -0.55977 -0.53347 -0.51149 -0.48542 -0.46135 -0.45631 -0.44703 -0.43738 -0.42116 -0.41554 -0.41013 -0.40127 -0.39421 -0.39090 -0.38980 -0.38441 -0.38068 -0.37396 -0.36653 -0.36049 -0.35104 -0.34952 -0.34193 -0.33931 -0.33877 -0.33394 -0.32300 -0.32010 -0.31130 -0.29892 -0.29436 -0.28287 -0.27417 -0.26654 -0.24629 -0.23931 -0.23709 -0.23022 -0.22518 -0.21345 -0.11956 -0.10670 -0.05190 -0.04963 -0.04191 -0.02894 -0.01868 0.06251 0.07904 0.08269 0.08652 0.08890 0.09546 0.10234 0.11491 0.12208 0.12243 0.12643 0.12970 0.13373 0.13648 0.14534 0.14554 0.15177 0.15795 0.16399 0.17250 0.18123 0.18300 0.18545 0.18753 0.19249 0.19817 0.20054 0.20451 0.21013 0.21623 0.22560 0.24057 0.24342 0.25040 0.25772 0.26132 0.26658 0.27220 0.28430 0.29132 0.29426 0.29755 0.30791 0.31120 0.31857 0.32404 0.33468 0.33807 0.33999 0.34371 0.34584 0.35110 0.36176 0.36902 0.37211 0.37445 0.37944 0.38548 0.38783 0.40029 0.40591 0.40874 0.41606 0.42429 0.43038 0.43207 0.44330 0.45475 0.45901 0.46450 0.47718 0.48569 0.49725 0.50320 0.51823 0.52940 0.54932 0.56185 0.56540 0.58418 0.59417 0.59694 0.61200 0.62647 0.63738 0.64428 0.65157 0.66980 0.68539 0.68890 0.70901 0.73357 0.74102 0.77177 0.79853 0.80605 0.82540 0.83581 0.84551 0.86135 0.86612 0.87779 0.88898 0.89477 0.90264 0.92412 0.93402 0.93800 0.95019 0.96943 0.97584 0.98670 1.01719 1.02903 1.04951 1.06115 1.07531 1.08424 1.08917 1.10695 1.11118 1.11966 1.13671 1.15552 1.16059 1.17725 1.18932 1.19993 1.21446 1.24441 1.25694 1.27894 1.29261 1.33133 1.37247 1.41137 1.44110 1.48744 1.50299 1.56055 1.69007 1.73295 5.03296 5.11629 5.12693 7.33473 22.28441 22.36307 22.42104 22.49768 22.52330 22.54562 22.54928 22.60218 22.61676 22.63672 22.64118 22.66142 22.66746 22.75553 31.47652 31.50742 31.52881 41.41709 41.54256 41.55862 191.56053 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S O O O N N N 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 H H H H H 0.882576 -0.517282 -0.252968 -0.206963 -0.506925 -0.514243 -0.300035 0.318636 -0.350744 -0.710073 -0.725003 0.355544 -0.718606 0.214812 0.501263 -0.582279 -0.323884 -0.343519 -0.213765 -0.208245 -0.235550 0.193829 0.254020 0.270883 0.218617 0.212366 0.236949 0.238975 0.207974 0.220190 0.211064 0.228148 0.240329 0.243730 0.259607 0.250206 0.251238 0.232212 0.233089 0.233830 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 S O O O N N N C C C C C C C C C C C C C C 0.882576 -0.517282 -0.252968 -0.206963 -0.506925 -0.514243 -0.300035 0.318636 0.097105 -0.008207 -0.041105 0.355544 -0.059205 0.214812 0.501263 0.161387 -0.073679 -0.092281 0.018447 0.024844 -0.001720 0.00000 1.11334043e-01 -9.67388094e-01 -9.23301211e-02 2.74479016e+02 2.20671441e+01 1.99461284e+02 -1.21730327e+00 1.08455280e+01 1.71964298e+02 -11.1895 -4.6253 -2.0737 0.0007 0.0009 0.0010 21.2419 23.8207 42.0651 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.8425 23.7750 42.0577 51.8312 62.7081 81.1048 94.3155 107.9368 119.6166 152.2524 165.4990 182.3404 185.3455 212.0960 225.0228 242.6226 251.0058 259.3655 273.0147 290.8659 296.6225 316.1314 339.6983 343.9948 359.8131 364.8324 392.9520 396.9470 404.1279 425.6973 488.5570 501.5924 510.0421 540.1578 608.5061 613.2497 660.4257 688.0552 712.5940 721.8883 744.5049 766.2858 787.2157 821.8485 833.8262 846.1133 858.9029 911.2755 916.0018 924.8510 940.1325 968.7877 971.6740 988.1564 992.6128 995.2750 1011.5362 1022.5458 1056.4714 1067.3996 1084.8644 1099.8022 1122.0610 1155.6014 1170.4984 1174.0983 1185.5982 1198.9160 1212.0898 1226.3859 1262.7700 1290.5965 1316.4629 1337.7897 1347.2955 1374.9965 1383.0734 1387.6916 1405.4948 1433.7899 1439.2841 1451.9720 1457.0295 1463.0717 1466.2560 1475.0564 1475.5966 1477.4072 1482.2904 1483.6021 1495.0861 1576.0440 1584.1603 1599.2119 1607.0672 2979.3134 2988.5233 2992.1738 3002.8509 3017.6957 3055.8884 3071.9547 3083.0161 3085.0370 3096.9061 3113.9487 3116.5131 3119.0946 3133.2801 3143.3595 3145.5934 3156.2549 3166.2510 3177.0077 3.5911 5.0526 3.7950 4.4400 2.7374 4.8847 3.9055 1.0968 5.8290 3.7922 3.3804 5.7865 3.6606 1.2399 1.2644 4.3347 4.7362 3.8636 1.8476 6.0238 1.9695 5.5515 3.4324 3.8202 3.3361 4.5702 6.2373 3.9968 2.8948 5.9313 2.8598 3.8187 3.0761 7.2850 6.6748 6.5619 10.9796 1.9640 4.9855 6.8850 2.4780 1.9105 1.4476 5.5303 1.3062 4.3755 3.8657 3.8383 1.9635 2.3467 1.5566 2.0273 1.6297 5.7932 1.3041 1.3394 1.6028 2.2495 1.5059 2.2401 1.5636 4.6187 1.3912 4.2245 2.6025 1.0540 1.1363 2.6847 2.2371 2.5277 6.5521 1.3987 1.3313 1.4068 5.7198 1.1894 8.1997 1.2207 1.1963 1.1877 2.2869 1.0562 1.0862 1.0939 1.0482 2.2740 1.0594 1.0776 1.0519 1.0463 1.0581 7.4961 6.1661 6.6025 8.8281 1.0368 1.0497 1.0491 1.0378 1.0344 1.0965 1.0988 1.0994 1.0996 1.0992 1.1004 1.0993 1.0997 1.0852 1.0889 1.1037 1.0937 1.0974 1.1002 0.0009 0.0017 0.0040 0.0070 0.0063 0.0189 0.0205 0.0075 0.0491 0.0518 0.0546 0.1134 0.0741 0.0329 0.0377 0.1503 0.1758 0.1531 0.0811 0.3003 0.1021 0.3269 0.2334 0.2663 0.2545 0.3584 0.5674 0.3710 0.2786 0.6333 0.4022 0.5661 0.4715 1.2523 1.4562 1.4540 2.8215 0.5478 1.4916 2.1139 0.8092 0.6610 0.5285 2.2008 0.5351 1.8456 1.6802 1.8780 0.9707 1.1827 0.8106 1.1211 0.9066 3.3329 0.7570 0.7817 0.9663 1.3858 0.9903 1.5038 1.0843 3.2916 1.0320 3.3239 2.1008 0.8561 0.9411 2.2737 1.9364 2.2399 6.1557 1.3726 1.3593 1.4834 6.1173 1.3249 9.2414 1.3850 1.3924 1.4386 2.7912 1.3119 1.3586 1.3796 1.3278 2.9152 1.3591 1.3858 1.3617 1.3569 1.3935 10.9703 9.1172 9.9488 13.4333 5.4223 5.5238 5.5342 5.5134 5.5497 6.0329 6.1093 6.1567 6.1663 6.2111 6.2865 6.2908 6.3032 6.2771 6.3389 6.4343 6.4191 6.4822 6.5428 0.0791 0.4543 1.2408 0.5911 0.2295 2.1289 1.7024 0.0274 1.7878 3.6740 1.1162 1.1470 0.1343 0.1955 0.4960 0.0557 7.0895 1.9207 2.3128 21.0720 1.0699 6.0701 9.3433 1.3260 3.7747 16.1159 11.6084 8.0208 0.4381 12.2854 4.1929 23.2594 1.9986 14.7800 2.0398 2.6950 27.0647 30.6455 24.0262 15.5618 18.4334 36.4688 2.1721 2.4473 1.2928 1.5500 14.9168 36.1336 16.1488 27.3674 0.4453 40.6837 22.9549 2.6229 2.2659 0.0778 18.0523 2.4202 4.0683 2.5059 10.2040 42.2161 11.3642 20.1410 37.3718 0.0695 1.9770 106.8310 25.0121 13.2012 125.5439 25.3247 2.7488 8.0931 219.7498 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