Gaussian 09 GINC-KIMIK2034 CBGUSER 000148884 EM64L-G09RevD.01 22-Jul-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 212.16119999999995 0 1 AuxInfo=1/0/N:11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)/CRV:5.1,6.1,7.1,8.1/rA:20SSOOO1O1O1O1NNCCHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;s1;s2;s3;s4s11;s11;s11;s12;s12;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29791.inp" -scrdir="/scratch/" chk=000148884.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 000148884 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 32 16 16 16 16 16 16 14 14 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 0 0 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 (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 1 1 1 1 2 2 2 2 3 4 9 9 10 10 11 11 11 12 12 3 5 6 9 4 7 8 10 11 12 17 18 19 20 12 13 14 15 16 1.6359 1.4515 1.4517 1.7147 1.6345 1.4515 1.4517 1.7146 1.4199 1.4225 1.0281 1.0281 1.0281 1.0281 1.5165 1.0947 1.0953 1.0946 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 6 4 4 4 7 7 8 1 2 1 1 17 2 2 19 3 3 3 12 12 13 4 4 4 11 11 15 1 1 1 1 1 1 2 2 2 2 2 2 3 4 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 6 9 6 9 9 7 8 10 8 10 10 11 12 17 18 18 19 20 20 12 13 14 13 14 14 11 15 16 15 16 16 108.5613 107.287 104.0856 120.0142 108.1318 107.6429 108.6148 107.2133 104.1174 120.0073 108.1382 107.6374 119.8039 119.7271 116.5936 116.594 112.4108 116.5983 116.5955 112.4113 109.0452 109.6163 108.5582 110.2325 110.0767 109.2857 109.0462 109.5603 108.5083 110.2623 110.1079 109.3277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 9 3 3 5 5 6 6 7 8 10 4 4 7 7 8 8 1 1 1 2 2 2 3 3 3 13 13 13 14 14 14 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 11 11 11 11 11 11 11 11 11 3 3 3 9 9 9 9 9 9 4 4 4 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 11 11 11 17 18 17 18 17 18 12 12 12 19 20 19 20 19 20 12 13 14 11 15 16 4 15 16 4 15 16 4 15 16 -64.992 66.0891 -179.9978 -68.0582 68.6125 176.6327 -46.6965 45.6008 -177.7284 -64.9509 66.1063 179.9972 -68.0357 68.6437 176.5763 -46.7443 45.5525 -177.7681 179.9934 -59.2473 60.0614 179.9968 -59.2411 60.056 -60.8789 178.7899 58.0691 178.7399 58.4087 -62.3122 58.1108 -62.2204 177.0587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 94 120 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 20 20 20 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= 4656 NPrTT= 22852 LenC2= 4067 LenP2D= 12919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.50D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 58 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00643 0.00953 0.01137 0.01487 0.02004 0.03094 0.04818 0.05297 0.05698 0.06907 0.08283 0.08746 0.08928 0.09908 0.10408 0.11396 0.11737 0.12310 0.12662 0.14131 0.14395 0.14467 0.16023 0.16092 0.16236 0.16492 0.16585 0.17874 0.21047 0.22842 0.24282 0.27629 0.29916 0.31770 0.33240 0.34205 0.34250 0.34525 0.34975 0.37038 0.39472 0.42600 0.42816 0.42966 0.43200 0.44038 0.44900 0.56912 0.65555 0.75310 0.95179 0.97513 5.15643 RFO step: Lambda=-6.79486722D-06. 1 2 3 0.00364747 0.00000661 0.00000000 0.00000440 0.00000077 0.00000077 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.56234 3.06920 3.03041 3.29395 3.56261 3.06927 3.03046 3.29394 2.79578 2.79603 1.93936 1.97163 1.93932 1.97175 2.90304 2.09151 2.09148 2.09136 2.09156 1.85470 1.90325 1.77571 2.11175 1.89214 1.89681 1.85531 1.90379 1.77554 2.11134 1.89198 1.89646 2.03831 2.03984 1.97725 1.94540 2.09391 1.97754 1.94620 2.09503 1.95649 1.81173 1.94323 1.92979 1.92059 1.89886 1.95778 1.81134 1.94327 1.92866 1.92085 1.89866 -0.26506 2.03759 -2.24375 -1.45356 0.97083 2.87906 -0.97974 0.55303 2.97742 -0.27105 2.03190 -2.24971 -1.45317 0.97417 2.87891 -0.97695 0.55382 2.98115 1.79266 -2.40738 -0.36735 1.79960 -2.40136 -0.36176 -1.75804 2.51311 0.41579 2.51271 0.50067 -1.59664 0.41460 -1.59744 2.58843 0.00026 0.00031 -0.00023 -0.00015 -0.00024 0.00011 -0.00029 -0.00021 0.00041 0.00002 0.00009 0.00019 0.00004 -0.00012 0.00005 -0.00005 0.00002 0.00004 -0.00001 -0.00002 -0.00013 0.00044 0.00000 -0.00002 -0.00018 -0.00009 0.00006 -0.00017 -0.00019 0.00021 0.00017 0.00097 0.00031 -0.00018 -0.00005 0.00017 -0.00007 -0.00020 0.00010 0.00071 -0.00020 -0.00026 -0.00024 -0.00013 0.00010 -0.00061 0.00019 0.00018 0.00012 0.00018 -0.00005 -0.00004 -0.00015 -0.00019 0.00009 0.00011 -0.00007 -0.00005 0.00009 0.00011 0.00052 0.00026 0.00039 0.00001 -0.00014 0.00011 -0.00003 0.00006 -0.00008 0.00021 0.00016 0.00005 0.00017 0.00011 0.00025 0.00003 0.00010 -0.00003 0.00000 0.00006 -0.00007 0.00011 0.00017 0.00004 -0.00002 0.00000 0.00018 0.00052 -0.00017 -0.00002 0.00018 0.00044 0.00047 0.00019 -0.00018 0.00030 -0.00022 0.00013 0.00023 0.00012 0.00004 0.00017 0.00003 0.00018 -0.00024 0.00058 -0.00038 -0.00038 0.00042 -0.00011 -0.00008 -0.00020 -0.00040 -0.00001 0.00080 0.00170 0.00096 0.00018 0.00035 0.00066 0.00002 -0.00043 0.00031 0.00127 -0.00110 0.00017 -0.00111 0.00007 0.00061 0.00022 -0.00056 0.00006 -0.00035 -0.00003 0.00065 0.00240 0.00187 0.00252 -0.00026 0.00133 -0.00057 0.00102 -0.00010 0.00149 0.00432 0.00368 0.00445 -0.00169 -0.00168 -0.00147 -0.00146 -0.00156 -0.00155 0.00121 -0.00014 0.00004 -0.00162 -0.00226 -0.00178 -0.00083 -0.00005 -0.00062 0.00046 0.00124 0.00067 0.00036 0.00114 0.00057 -0.00036 0.00033 -0.00078 -0.00020 -0.00060 0.00031 -0.00080 -0.00021 0.00060 0.00059 0.00059 0.00006 0.00062 0.00010 -0.00033 -0.00027 0.00005 -0.00020 0.00002 0.00004 0.00054 -0.00019 0.00000 0.00047 -0.00087 -0.00047 0.00060 0.00019 0.00009 0.00045 -0.00082 0.00082 0.00009 -0.00120 -0.00051 -0.00106 -0.00118 -0.00032 -0.00143 -0.00102 0.00045 -0.00052 0.00114 0.00035 -0.00036 -0.00158 0.00062 -0.00036 0.00148 0.00013 -0.00021 -0.00282 -0.00241 -0.00327 0.00371 0.00022 0.00359 0.00009 0.00390 0.00040 -0.00017 0.00002 -0.00058 0.00370 -0.00016 0.00397 0.00011 0.00414 0.00028 0.00220 0.00330 0.00289 0.00009 0.00143 0.00137 0.00111 0.00036 -0.00041 0.00046 -0.00028 -0.00105 -0.00005 -0.00079 -0.00156 -0.00038 0.00033 -0.00060 0.00032 -0.00077 0.00029 -0.00062 0.00023 0.00107 0.00078 0.00040 0.00036 0.00040 0.00022 -0.00010 -0.00015 0.00009 -0.00002 0.00005 0.00021 0.00030 0.00039 -0.00038 0.00008 -0.00046 -0.00058 0.00052 0.00000 -0.00031 0.00044 -0.00002 0.00252 0.00105 -0.00101 -0.00016 -0.00040 -0.00116 -0.00076 -0.00112 0.00025 -0.00065 -0.00035 0.00002 0.00042 0.00025 -0.00136 0.00006 -0.00030 0.00113 0.00010 0.00045 -0.00042 -0.00053 -0.00075 0.00345 0.00155 0.00301 0.00111 0.00379 0.00189 0.00415 0.00370 0.00387 0.00201 -0.00184 0.00250 -0.00135 0.00258 -0.00127 0.00340 0.00316 0.00293 -0.00153 -0.00083 -0.00041 0.00028 0.00032 -0.00103 0.00092 0.00096 -0.00038 0.00032 0.00035 -0.00099 3.56196 3.06952 3.02982 3.29427 3.56184 3.06957 3.02984 3.29418 2.79685 2.79682 1.93976 1.97199 1.93972 1.97198 2.90294 2.09136 2.09157 2.09134 2.09161 1.85491 1.90355 1.77609 2.11138 1.89223 1.89635 1.85473 1.90431 1.77553 2.11103 1.89242 1.89644 2.04083 2.04090 1.97624 1.94523 2.09351 1.97638 1.94544 2.09391 1.95674 1.81108 1.94287 1.92981 1.92101 1.89911 1.95642 1.81141 1.94297 1.92979 1.92095 1.89910 -0.26548 2.03706 -2.24450 -1.45011 0.97238 2.88207 -0.97862 0.55683 2.97931 -0.26690 2.03559 -2.24584 -1.45116 0.97232 2.88141 -0.97829 0.55640 2.97988 1.79607 -2.40421 -0.36443 1.79807 -2.40219 -0.36218 -1.75776 2.51342 0.41477 2.51363 0.50163 -1.59703 0.41491 -1.59709 2.58744 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000971 0.000226 0.009395 0.003646 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.732507e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 2 2 2 2 3 4 9 9 10 10 11 11 11 12 12 3 5 6 9 4 7 8 10 11 12 17 18 19 20 12 13 14 15 16 1.8851 1.6241 1.6036 1.7431 1.8853 1.6242 1.6037 1.7431 1.4795 1.4796 1.0263 1.0433 1.0262 1.0434 1.5362 1.1068 1.1068 1.1067 1.1068 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 3 3 3 5 5 6 4 4 4 7 7 8 1 2 1 1 17 2 2 19 3 3 3 12 12 13 4 4 4 11 11 15 1 1 1 1 1 1 2 2 2 2 2 2 3 4 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 6 9 6 9 9 7 8 10 8 10 10 11 12 17 18 18 19 20 20 12 13 14 13 14 14 11 15 16 15 16 16 106.2663 109.0484 101.7404 120.9946 108.4117 108.6791 106.3014 109.0791 101.7307 120.9709 108.4023 108.6594 116.7865 116.8744 113.2882 111.463 119.9722 113.3048 111.5092 120.0364 112.0984 103.8044 111.3386 110.5687 110.0415 108.7964 112.1727 103.7824 111.3414 110.5041 110.0566 108.7849 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0007|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 5 6 9 3 3 5 5 6 6 7 8 10 4 4 7 7 8 8 1 1 1 2 2 2 3 3 3 13 13 13 14 14 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 11 11 11 11 11 11 11 11 3 3 3 9 9 9 9 9 9 4 4 4 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 12 12 11 11 11 17 18 17 18 17 18 12 12 12 19 20 19 20 19 20 12 13 14 11 15 16 4 15 16 4 15 16 4 15 -15.1866 116.7456 -128.5577 -83.2831 55.6242 164.9579 -56.1348 31.6865 170.5937 -15.53 116.4191 -128.8991 -83.2603 55.8156 164.9493 -55.9749 31.7315 170.8073 102.7121 -137.9325 -21.0477 103.1095 -137.5876 -20.7274 -100.7281 143.9904 23.8233 143.9677 28.6863 -91.4809 23.7547 -91.5268 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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-0.04280 -0.17721 -0.13300 -0.22995 -0.04976 -0.01147 -0.04867 -0.00231 0.03648 -0.10878 0.11177 0.02640 -0.05095 0.11024 0.03685 0.04252 0.11985 -0.10118 -0.09538 -0.00286 0.00144 0.04696 -0.07572 -0.00802 0.00471 -0.01012 0.01145 0.00763 0.00871 -0.02044 -0.01947 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74094 1.22755 0.97452 1.00762 1.19209 0.26106 1.79729 1.79899 1.80062 0.20888 0.20832 0.20745 0.71241 0.73657 0.75732 0.41400 0.39979 0.28999 0.74094 1.22755 0.97451 1.00762 1.19213 0.26062 1.79729 1.79900 1.80063 0.20888 0.20832 0.20745 0.71249 0.73670 0.75744 0.41390 0.39979 0.29024 1.13231 0.85937 0.93285 0.94593 1.01763 1.15814 1.28586 0.28094 0.36163 0.47740 1.13231 0.85937 0.93289 0.94661 1.01773 1.15781 1.28551 0.28060 0.36257 0.47745 1.13258 0.85898 0.96533 1.00972 1.22950 1.22454 0.94151 0.44424 0.45134 0.25771 1.13258 0.85899 0.96464 1.00916 1.14671 1.06955 1.18108 0.38945 0.35165 0.41634 1.13258 0.85898 0.96530 1.00970 1.22952 1.22463 0.94146 0.44429 0.45136 0.25776 1.13258 0.85899 0.96455 1.00913 1.14781 1.06890 1.18081 0.39014 0.35137 0.41632 1.15933 0.83109 0.83805 0.81812 1.19907 0.90334 0.98567 0.55651 0.19663 0.24626 1.15933 0.83109 0.83803 0.81809 1.19893 0.90346 0.98574 0.55659 0.19649 0.24635 1.17431 0.81420 0.74869 0.60186 0.86541 0.80200 0.96173 0.04349 0.07058 0.15499 1.17432 0.81420 0.74874 0.60249 0.86534 0.80104 0.96135 0.04367 0.07097 0.15486 0.51319 0.24226 0.51378 0.23549 0.51314 0.24196 0.51374 0.23527 0.48226 0.16644 0.48288 0.16889 0.48226 0.16646 0.48289 0.16901 0.0103 -3.0330 0.0042 3.0330 -122.0088 -71.2115 -87.9633 0.0273 13.8018 0.0032 -28.2809 22.5163 5.7646 0.0273 13.8018 0.0032 0.0787 -14.3320 0.0066 -0.0256 -42.4373 -0.0554 0.0200 -3.0898 0.0099 -31.8704 -4890.4230 -422.8286 -324.1938 0.2852 72.1358 0.1476 0.0054 85.1434 -0.0032 -765.3976 -763.1571 -127.3440 0.1018 15.6581 0.0213 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.16119999999995 AuxInfo=1/0/N:11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)/CRV:5.1,6.1,7.1,8.1/rA:20SSOOO1O1O1O1NNCCHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;s1;s2;s3;s4s11;s11;s11;s12;s12;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.115784 0.000000 1.885107 4.037660 0.000000 4.029735 1.885253 3.388882 0.000000 1.624150 3.455848 2.811880 3.348551 0.000000 1.603625 5.716426 2.845780 5.513453 2.809255 0.000000 3.455475 1.624190 3.359295 2.812673 3.458894 4.993100 0.000000 5.716544 1.603652 5.519069 2.846461 4.994694 7.317523 2.808985 0.000000 1.743084 3.955941 2.815881 4.568513 2.732129 2.720369 2.787804 5.416355 0.000000 3.963872 1.743080 4.582068 2.815800 2.797898 5.423313 2.731995 2.720053 3.975631 0.000000 2.873362 3.796609 1.479462 2.502966 3.039968 3.911626 3.694025 5.126591 3.989298 4.426815 0.000000 3.789770 2.874929 2.501765 1.479597 3.684691 5.122750 3.044236 3.910819 4.415319 3.992830 1.536223 0.000000 3.660151 4.813250 2.048213 3.378628 4.012377 4.380971 4.658008 6.043139 4.827349 5.519090 1.106777 2.186239 0.000000 2.849376 3.908453 2.146016 2.543782 2.530517 3.812378 4.113206 5.264164 4.239369 4.127168 1.106766 2.179509 1.799793 0.000000 4.807245 3.659038 3.377127 2.047974 4.648478 6.041060 4.015104 4.376118 5.507920 4.828373 2.185359 1.106700 2.369036 2.741819 0.000000 3.901047 2.850591 2.542659 2.146199 4.104961 5.258806 2.534929 3.811339 4.114310 4.242213 2.179733 1.106807 2.742585 3.044510 1.799635 0.000000 2.346494 4.865267 3.209541 5.436162 3.626874 2.801380 3.533608 6.273348 1.026263 4.988282 4.569167 5.087654 5.254523 4.935234 6.142241 4.668775 0.000000 2.336190 3.116646 2.935602 3.983543 2.933943 3.622498 1.798830 4.486150 1.043343 3.422232 3.890319 3.941475 4.806916 4.236859 5.030269 3.513966 1.792101 0.000000 4.872886 2.346680 5.448126 3.209391 3.543305 6.280820 3.626867 2.801421 4.988775 1.026245 5.097461 4.571510 6.151471 4.680428 5.253874 4.937083 6.003634 4.445422 0.000000 3.125838 2.336816 3.999813 2.937826 1.811655 4.493825 2.933300 3.622923 3.421120 1.043407 3.957233 3.897372 5.046556 3.531435 4.812829 4.242221 4.444120 3.119651 1.792721 0.000000 1.2002584 0.4850320 0.4203443 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= 145 145 145 145 145 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4656 NPrTT= 22852 LenC2= 4245 LenP2D= 13608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.82D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 148 148 148 148 148 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1435.72865835224 -1435.56278975501 0.165868597233 -1436.18073686219 -0.617947107188 -1434.98152351818 1.199213344018 -1436.50755507367 -1.526031555496 -1436.57702889821 -0.069473824536 -1436.58634463709 -0.009315738877 -1436.58714677625 -0.000802139162 -1436.58727764083 -0.000130864584 -1436.58728664054 -0.000008999707 -1436.58717409794 0.000112542600 -1436.58717394682 0.000000151114 -1436.58717419307 -0.000000246243 -1436.58717425779 -0.000000064718 -1436.58717426944 -0.000000011653 -1436.58717427030 -0.000000000865 -1436.58717427036 -0.000000000058 -1436.58717427039 -0.000000000030 -1436.58717427 18 1.434664978629e+03 -5.490952751729e+03 1.572090422486e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 939524096 MDV= 871823365 LenX= 871823365 LenY= 871799820 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.04388615e-03 -1.19326272e+00 1.66645138e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 8 8 8 8 8 8 7 7 6 6 1 1 1 1 1 1 1 1 -0.011145969 -0.079141714 0.053229987 0.010224836 -0.079152360 -0.053107687 -0.072451157 -0.024310568 0.039841530 0.074089563 -0.023106772 -0.039372998 0.013074083 -0.027801797 -0.163440133 0.087986848 0.119296819 0.077087421 -0.013127349 -0.027744961 0.163410473 -0.087906288 0.119419980 -0.077090732 -0.009723607 -0.026707037 0.018084832 0.009699459 -0.026819934 -0.018060963 -0.013769046 0.018643604 -0.018009919 0.013136890 0.017681711 0.017468362 0.000370495 0.009181598 0.003035414 -0.001212017 0.002261325 -0.008365164 -0.000420991 0.009100980 -0.003028706 0.001178160 0.002197084 0.008324903 0.003494762 0.005413427 -0.001779623 0.002606138 0.003074264 -0.005103034 -0.003481403 0.005431608 0.001783206 -0.002623407 0.003082743 0.005092831 0.163440133 0.049832988 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1436.73559813481 -1436.73565117061 -0.000053035791 -1436.73560016232 0.000051008285 -1436.73565799799 -0.000057835671 -1436.73566074178 -0.000002743786 -1436.73595778997 -0.000297048194 -1436.73595792700 -0.000000137033 -1436.73595777034 0.000000156662 -1436.73595819561 -0.000000425268 -1436.73595827131 -0.000000075702 -1436.73595827479 -0.000000003481 -1436.73595827505 -0.000000000252 -1436.73595827523 -0.000000000181 -1436.73595827525 -0.000000000028 -1436.73595827525 -0.000000000001 -1436.73595828 15 1.432008799339e+03 -5.562902049324e+03 1.610614017047e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 939524096 MDV= 871823365 LenX= 871823365 LenY= 871799820 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 -88.359097 -88.358723 -18.823514 -18.823298 -18.812466 -18.812203 -18.811068 -18.810742 -14.060309 -14.059816 -9.981505 -9.981410 -7.947891 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 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0.82746 0.85043 0.90965 0.06042 0.12998 0.14942 1.17443 0.81422 0.75345 0.60756 0.82845 0.84994 0.90911 0.06076 0.12979 0.14904 0.50752 0.24956 0.50219 0.23140 0.50761 0.24963 0.50221 0.23164 0.48042 0.16075 0.45582 0.13873 0.48033 0.16041 0.45584 0.13876 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S S O O O O O O N N C C H H H H H H H H 1.176388 1.177290 -0.389690 -0.389438 -0.572968 -0.476881 -0.573526 -0.476483 -0.733984 -0.733931 -0.277206 -0.276749 0.242920 0.266411 0.242760 0.266152 0.358831 0.405449 0.359259 0.405397 0.00000 -9.44466716e-03 7.40398095e-01 -1.55126761e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0240 1.8819 -0.0039 1.8821 -105.3997 -79.8630 -84.3393 0.0140 13.0278 0.0395 -15.5324 10.0043 5.5280 0.0140 13.0278 0.0395 -0.3422 120.1185 -0.0110 -0.0272 26.1307 -0.1253 -0.0388 19.2056 -0.1403 -29.0496 -2508.5065 -866.6153 -387.2315 -0.9914 212.3329 -1.2263 0.2879 122.2168 0.2001 -491.5697 -391.2576 -187.5297 0.1560 49.7589 -0.3534 0 -1436.7359583 7.13E-9 1.962E-4 -11.5479445,7.4379777,4.1099668,0.010409,9.6858201,0.0293501 C01 [X(C2H8N2O6S2)] -0.0094447 0.7403981 -0.0015513 @ 0.000505213 -0.000125774 0.000532291 -0.000351484 -0.000048271 -0.000552903 0.000064926 -0.000227354 -0.000291716 0.000024021 -0.000279812 0.000245926 -0.000197105 -0.000079352 -0.000227008 -0.000236849 -0.000027054 0.000006278 -0.000075437 0.000146991 0.000256800 0.000294510 -0.000013522 -0.000032492 0.000252038 -0.000126961 -0.000080239 0.000221450 -0.000109858 0.000136277 -0.000250487 0.000140279 -0.000006080 0.000078708 0.000524860 0.000057921 -0.000007593 -0.000061709 0.000076692 -0.000040092 -0.000010560 -0.000022010 -0.000088537 0.000002254 -0.000010344 0.000059569 -0.000019108 -0.000011268 0.000151181 0.000091806 -0.000029593 -0.000235122 -0.000024906 -0.000097499 -0.000046597 0.000092613 -0.000018927 -0.000122315 0.000155439 0.000067894 212.16119999999995 AuxInfo=1/0/N:11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)/CRV:5.1,6.1,7.1,8.1/rA:20SSOOO1O1O1O1NNCCHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;s1;s2;s3;s4s11;s11;s11;s12;s12;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000148884 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C2H8N2O6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.16119999999995 0 1 AuxInfo=1/0/N:11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)/CRV:5.1,6.1,7.1,8.1/rA:20SSOOO1O1O1O1NNCCHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;s1;s2;s3;s4s11;s11;s11;s12;s12;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22618.inp" -scrdir="/scratch/" chk=000148884-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 000148884 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 32 16 16 16 16 16 16 14 14 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 0 0 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 (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| 0.000711 0.000235 0.019878 0.007417 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.159098e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1083.5432860854 152 344 152 57 57 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.16119999999995 AuxInfo=1/0/N:11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)/CRV:5.1,6.1,7.1,8.1/rA:20SSOOO1O1O1O1NNCCHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;s1;s2;s3;s4s11;s11;s11;s12;s12;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.115785 0.000000 1.885108 4.037660 0.000000 4.029736 1.885253 3.388882 0.000000 1.624150 3.455848 2.811880 3.348550 0.000000 1.603624 5.716426 2.845780 5.513453 2.809256 0.000000 3.455475 1.624189 3.359295 2.812672 3.458893 4.993099 0.000000 5.716545 1.603652 5.519068 2.846460 4.994693 7.317523 2.808985 0.000000 1.743084 3.955941 2.815881 4.568513 2.732129 2.720369 2.787804 5.416355 0.000000 3.963872 1.743080 4.582067 2.815800 2.797897 5.423313 2.731995 2.720053 3.975631 0.000000 2.873363 3.796610 1.479463 2.502967 3.039968 3.911627 3.694025 5.126590 3.989298 4.426815 0.000000 3.789771 2.874929 2.501765 1.479597 3.684690 5.122751 3.044236 3.910819 4.415319 3.992830 1.536223 0.000000 3.660151 4.813251 2.048213 3.378628 4.012377 4.380971 4.658009 6.043138 4.827349 5.519090 1.106777 2.186239 0.000000 2.849377 3.908453 2.146017 2.543782 2.530516 3.812378 4.113206 5.264164 4.239370 4.127168 1.106766 2.179509 1.799793 0.000000 4.807246 3.659039 3.377127 2.047974 4.648477 6.041060 4.015104 4.376118 5.507920 4.828373 2.185359 1.106700 2.369035 2.741818 0.000000 3.901048 2.850591 2.542659 2.146199 4.104961 5.258805 2.534929 3.811339 4.114310 4.242212 2.179733 1.106806 2.742585 3.044509 1.799635 0.000000 2.346494 4.865267 3.209540 5.436162 3.626874 2.801379 3.533608 6.273348 1.026262 4.988281 4.569167 5.087653 5.254524 4.935234 6.142241 4.668775 0.000000 2.336190 3.116646 2.935602 3.983543 2.933944 3.622498 1.798830 4.486151 1.043343 3.422231 3.890319 3.941475 4.806916 4.236859 5.030268 3.513965 1.792100 0.000000 4.872886 2.346681 5.448127 3.209391 3.543305 6.280819 3.626867 2.801421 4.988775 1.026245 5.097461 4.571510 6.151471 4.680428 5.253874 4.937083 6.003634 4.445422 0.000000 3.125839 2.336816 3.999813 2.937826 1.811655 4.493824 2.933299 3.622923 3.421121 1.043407 3.957233 3.897372 5.046556 3.531435 4.812829 4.242220 4.444120 3.119652 1.792721 0.000000 C2H8N2O6S2 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 0 212.16119999999995 AuxInfo=1/0/N:11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)/CRV:5.1,6.1,7.1,8.1/rA:20SSOOO1O1O1O1NNCCHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;s1;s2;s3;s4s11;s11;s11;s12;s12;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 1.2002585 0.4850320 0.4203443 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= 4656 NPrTT= 22852 LenC2= 4245 LenP2D= 13608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.82D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 148 148 148 148 148 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1435.82455867270 -1436.03575184448 -0.211193171783 -1434.37338312883 1.662368715653 -1435.92361977589 -1.550236647053 -1436.50762316277 -0.584003386883 -1436.34905155676 0.158571606007 -1436.63162363413 -0.282572077372 -1436.71309278964 -0.081469155507 -1436.72828343971 -0.015190650075 -1436.73549564386 -0.007212204142 -1436.73575234396 -0.000256700104 -1436.73576625263 -0.000013908671 -1436.73576676685 -0.000000514216 -1436.73600491973 -0.000238152878 -1436.73600474897 0.000000170757 -1436.73600486732 -0.000000118347 -1436.73600521450 -0.000000347187 -1436.73600521773 -0.000000003232 -1436.73600522277 -0.000000005035 -1436.73600522288 -0.000000000106 -1436.73600522294 -0.000000000065 -1436.73600522294 0.000000000004 -1436.73600522295 -0.000000000009 -1436.73600522 23 1.432008638142e+03 -5.562901941823e+03 1.610614012373e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491692. IVT= 89974 IEndB= 89974 NGot= 939524096 MDV= 871823117 LenX= 871823117 LenY= 871799572 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= 11628 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69407844. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.60D-15 1.59D-09 XBig12= 3.34D+02 8.15D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.60D-15 1.59D-09 XBig12= 3.30D+02 3.74D+00. 60 vectors produced by pass 2 Test12= 8.60D-15 1.59D-09 XBig12= 1.60D+00 2.47D-01. 60 vectors produced by pass 3 Test12= 8.60D-15 1.59D-09 XBig12= 2.15D-03 6.08D-03. 54 vectors produced by pass 4 Test12= 8.60D-15 1.59D-09 XBig12= 4.64D-07 8.51D-05. 10 vectors produced by pass 5 Test12= 8.60D-15 1.59D-09 XBig12= 2.48D-11 6.70D-07. 3 vectors produced by pass 6 Test12= 8.60D-15 1.59D-09 XBig12= 5.25D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 307 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.861 -0.008 112.734 4.832 -0.002 85.487 308.980 0.060 261.899 20.515 0.126 218.249 (Enter /mnt/data/applications/G09/g09/l716.exe) PT712S 2017-07-22T17:08:50.000+02:00 -88.35910 -88.35872 -18.82351 -18.82330 -18.81248 -18.81221 -18.81107 -18.81074 -14.06031 -14.05981 -9.98150 -9.98141 -7.94789 -7.94754 -5.96755 -5.96720 -5.96667 -5.96632 -5.96532 -5.96497 -1.03858 -1.03494 -0.94866 -0.93603 -0.93229 -0.93025 -0.86431 -0.85954 -0.71355 -0.65600 -0.64213 -0.57789 -0.53359 -0.52601 -0.52337 -0.51121 -0.48673 -0.47505 -0.46143 -0.43771 -0.42894 -0.41272 -0.39510 -0.37192 -0.34834 -0.31098 -0.30688 -0.29975 -0.29916 -0.29401 -0.29159 -0.28606 -0.28320 -0.28190 -0.27814 -0.26591 -0.24920 -0.15557 -0.14877 -0.07747 -0.06868 -0.04565 -0.03663 -0.01368 -0.01070 0.04388 0.05074 0.06271 0.07254 0.09351 0.10606 0.15048 0.16265 0.17901 0.18336 0.18693 0.23742 0.27996 0.28522 0.30852 0.32700 0.34598 0.34741 0.39032 0.39573 0.40114 0.40604 0.43001 0.44499 0.45612 0.46752 0.50565 0.51176 0.52925 0.54295 0.60033 0.60125 0.62733 0.64884 0.65513 0.66854 0.68711 0.72208 0.73861 0.74496 0.74566 0.77878 0.80706 0.81292 0.82134 0.85733 0.88716 0.89333 0.89868 0.92290 0.93662 0.97758 0.99171 1.01209 1.04032 1.05518 1.09828 1.10130 1.10326 1.16217 1.29090 1.37601 1.38603 1.40537 1.44317 1.61014 1.70173 4.96970 4.97026 4.99869 5.00788 5.00826 5.07303 7.10440 7.16867 22.40628 22.56144 31.36457 31.36877 41.36175 41.36778 41.38499 41.39002 41.44780 41.48168 191.30601 191.37468 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 S S O O O O O O N N C C H H H H H H H H 1.176252 1.177146 -0.389640 -0.389385 -0.572909 -0.476890 -0.573464 -0.476490 -0.733961 -0.733904 -0.277224 -0.276765 0.242916 0.266430 0.242755 0.266171 0.358829 0.405464 0.359257 0.405411 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S S O O O O O O N N C C 1.176252 1.177146 -0.389640 -0.389385 -0.572909 -0.476890 -0.573464 -0.476490 0.030332 0.030763 0.232122 0.232162 0.00000 7.94661116e-03 7.40433915e-01 2.36173329e-03 1.32861219e+02 -8.36928371e-03 1.12734402e+02 4.83245190e+00 -2.28358019e-03 8.54870245e+01 -9.9363 -0.8772 -0.0024 -0.0023 0.0016 11.7209 74.3565 80.6039 85.7330 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 74.3084 80.5958 85.6192 119.2122 129.8303 175.3059 179.4944 187.9283 211.4776 259.5410 263.5279 277.5125 298.6553 333.0101 340.3247 353.1908 354.4213 368.1043 405.8513 414.6934 422.5890 497.7628 509.2455 586.8850 645.8199 772.4140 772.9071 789.0980 850.5279 876.8566 893.7618 945.4688 948.6355 979.7302 985.8023 1062.0627 1148.5080 1164.6765 1211.5827 1254.0609 1334.0061 1347.3185 1413.9272 1415.3825 1537.1984 1544.2650 2992.9380 2998.3162 3064.0706 3064.5326 3185.7449 3210.2543 3559.0345 3559.4676 5.9977 7.3552 8.8629 14.3551 8.7577 6.0142 3.8517 9.3447 9.0720 3.6900 3.6529 2.6945 2.6057 6.3905 3.9615 5.6277 2.3395 1.9343 2.9518 4.6729 3.9344 5.9118 6.5860 2.1303 2.5602 2.8089 3.0423 3.3608 4.1892 2.5512 3.7749 5.1752 5.7617 2.4588 3.3151 3.3049 1.3581 1.3900 1.0811 1.0622 1.2050 1.2412 1.0679 1.0809 1.0740 1.0772 1.0561 1.0594 1.1057 1.1049 1.0597 1.0584 1.0900 1.0902 0.0195 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