Gaussian 09 GINC-KIMIK2079 CBGUSER 000292310 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 237.6224999999999 0 1 AuxInfo=1/0/N:11,12,15,13,10,14,9,8,1,7,6,5,3,4,2/E:(1,2)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1/rA:27ClSO1O1NNNC3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s2;s6s8;s8;s5;s5;s9;s1s10;s13s14;s10;s11;s11;s11;s12;s12;s12;s13;s15;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3943.inp" -scrdir="/scratch/" chk=000292310.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292310 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 35 32 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 2 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 12 13 13 14 15 14 3 4 5 8 11 12 7 9 25 26 27 9 10 13 14 16 17 18 19 20 21 22 15 23 15 24 1.7207 1.4669 1.4463 1.7214 1.7282 1.4814 1.4809 1.4351 1.421 1.0623 1.0287 1.0254 1.4095 1.4073 1.4263 1.3847 1.0983 1.1083 1.1016 1.105 1.1044 1.1024 1.107 1.38 1.0924 1.4109 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 11 7 7 9 6 6 26 2 2 9 6 6 8 8 8 14 5 5 5 17 17 18 5 5 5 20 20 21 9 9 15 1 1 10 13 13 14 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 4 5 8 5 8 8 11 12 12 9 25 25 26 27 27 9 10 10 8 13 13 14 16 16 17 18 19 18 19 19 20 21 22 21 22 22 15 23 23 10 15 15 14 24 24 119.9636 106.5567 107.3083 106.6579 109.1955 106.3946 115.185 115.6052 114.0575 114.5788 113.0466 114.587 107.2165 109.5693 106.6241 123.7603 116.6683 119.5633 118.7923 121.3831 119.5078 119.8655 120.0189 120.1086 109.3985 114.3127 109.4391 109.1633 106.3376 107.8803 109.6461 114.2727 109.2187 108.0139 106.5469 108.855 120.4092 119.3761 120.196 119.8128 118.8566 121.3281 119.3076 120.9258 119.7648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 8 8 3 3 4 4 5 5 2 2 2 12 12 12 2 2 2 11 11 11 9 9 25 25 7 7 25 25 2 2 10 10 2 2 9 9 6 6 8 8 8 8 16 16 9 9 23 23 1 1 10 10 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 11 12 11 12 11 12 9 10 9 10 9 10 17 18 19 17 18 19 20 21 22 20 21 22 26 27 26 27 8 13 8 13 6 13 6 13 14 16 14 16 15 23 15 23 1 15 1 15 14 24 14 24 13 24 13 24 174.0121 -49.5282 44.7527 -178.7875 -71.7201 64.7397 21.2534 -157.7036 152.7386 -26.2184 -92.5008 88.5422 -48.139 74.6109 -164.2766 174.7286 -62.5215 58.591 168.0206 -70.5674 51.6164 -55.0328 66.3792 -171.4369 -102.2245 142.4332 124.0023 8.6601 -168.5334 17.9632 -35.479 151.0177 6.6332 -179.7392 -174.4384 -0.8107 -179.3882 1.5738 1.6087 -177.4293 173.3021 -8.2666 -0.1556 178.2757 179.1127 -1.4612 -1.8502 177.576 0.327 179.8313 -178.0914 1.4129 179.917 0.4069 0.4856 -179.0246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 162 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 27 27 27 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= 7503 NPrTT= 36934 LenC2= 6852 LenP2D= 22208. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.71D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00534 0.00589 0.00645 0.00730 0.01052 0.01241 0.01439 0.01610 0.01772 0.01972 0.02018 0.02098 0.02138 0.02155 0.02211 0.02464 0.03534 0.04280 0.06899 0.06921 0.07730 0.07744 0.09540 0.10797 0.12394 0.14779 0.15540 0.15856 0.15882 0.15988 0.15999 0.16001 0.16003 0.16006 0.16061 0.16126 0.16316 0.16587 0.17844 0.19026 0.20226 0.21298 0.22474 0.23623 0.24438 0.24993 0.25314 0.26005 0.26372 0.32666 0.32859 0.33065 0.33140 0.33204 0.33441 0.33521 0.33879 0.34439 0.34502 0.34559 0.34755 0.37146 0.38134 0.39104 0.40260 0.42419 0.42983 0.43723 0.44938 0.45683 0.47331 0.48782 0.62429 0.67880 0.93047 RFO step: Lambda=-1.83261557D-06. 1 2 3 0.00200286 0.00000574 0.00000000 0.00000380 0.00000232 0.00000232 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 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 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 3.44485 3.09986 3.06496 3.57925 3.58116 2.80159 2.80044 2.66198 2.63192 1.95930 1.93359 1.93763 2.70285 2.66488 2.70344 2.64942 2.06917 2.08300 2.10265 2.08825 2.08790 2.10318 2.08230 2.65255 2.06548 2.67118 2.06780 2.12927 1.81983 1.87143 1.83105 1.89334 1.91056 1.93560 1.93303 2.01122 2.08747 2.12204 2.04053 1.98174 1.99284 2.00013 2.12887 1.99833 2.15592 2.13874 2.12170 2.02270 2.06057 2.09398 2.12817 1.90065 1.99062 1.86731 1.92031 1.88433 1.89722 1.86677 1.99058 1.90515 1.89463 1.88402 1.91924 2.12077 2.04111 2.12117 2.08687 2.08708 2.10922 2.09623 2.09341 2.09344 3.03843 -0.98886 0.78152 3.03742 -1.24715 1.00875 0.35183 -2.80116 2.68212 -0.47087 -1.61230 1.51789 -0.78268 1.36952 -2.81518 -2.99614 -0.84395 1.25454 2.90203 -1.28631 0.86788 -1.16638 0.92846 3.08266 -2.12064 1.82554 1.30318 -1.03383 -3.06625 0.06476 -0.19396 2.93705 -0.07029 3.08133 3.08375 -0.04782 -3.09126 0.08237 0.03874 -3.07082 -3.10887 0.01500 0.02280 -3.13651 -3.14023 -0.00330 -0.03133 3.10560 0.00951 3.13584 -3.11355 0.01278 3.11691 -0.00942 -0.02002 3.13683 -0.00019 0.00016 0.00032 0.00051 0.00007 0.00005 0.00002 0.00040 0.00004 0.00006 0.00006 0.00026 -0.00009 -0.00001 0.00002 0.00005 -0.00004 0.00001 -0.00001 0.00002 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 -0.00001 -0.00003 -0.00004 0.00004 0.00000 -0.00009 0.00015 -0.00001 -0.00001 -0.00001 -0.00006 0.00006 -0.00001 -0.00006 0.00004 -0.00008 0.00006 -0.00011 0.00005 0.00000 -0.00001 0.00000 -0.00006 0.00007 -0.00001 0.00001 0.00000 0.00003 0.00001 -0.00002 -0.00002 0.00003 0.00000 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00004 -0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00001 -0.00003 -0.00006 0.00003 -0.00001 0.00006 0.00003 0.00002 0.00006 -0.00005 -0.00001 -0.00003 0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00003 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00004 -0.00002 -0.00011 0.00004 -0.00007 0.00007 0.00003 0.00003 0.00001 0.00001 0.00006 0.00006 0.00002 0.00001 -0.00005 -0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00038 0.00037 0.00067 0.00275 0.00019 -0.00012 -0.00013 0.00024 0.00006 0.00025 0.00000 -0.00025 -0.00008 -0.00009 0.00004 -0.00007 -0.00009 0.00004 0.00002 0.00005 0.00008 -0.00002 0.00000 0.00006 -0.00002 -0.00017 -0.00006 -0.00015 0.00036 -0.00013 0.00012 -0.00017 0.00001 -0.00140 -0.00134 0.00006 -0.00007 -0.00031 0.00006 -0.00061 -0.00051 -0.00038 -0.00034 -0.00009 0.00046 -0.00014 0.00034 -0.00019 -0.00055 0.00047 0.00008 0.00001 0.00056 0.00020 -0.00018 -0.00011 -0.00050 0.00021 0.00057 0.00011 -0.00060 -0.00025 -0.00008 0.00000 0.00008 -0.00008 -0.00028 -0.00018 0.00047 -0.00017 0.00004 0.00013 -0.00002 -0.00213 -0.00011 -0.00222 0.00002 -0.00209 -0.00048 0.00150 -0.00089 0.00108 -0.00084 0.00113 -0.00167 -0.00150 -0.00165 0.00136 0.00152 0.00137 0.00294 0.00267 0.00306 -0.00011 -0.00037 0.00001 0.00103 0.00271 0.00228 0.00396 -0.00154 -0.00034 -0.00280 -0.00159 0.00358 0.00243 0.00142 0.00028 -0.00161 -0.00170 0.00039 0.00031 -0.00165 -0.00167 -0.00052 -0.00054 -0.00140 -0.00084 -0.00131 -0.00075 0.00008 0.00011 0.00009 0.00012 0.00119 0.00116 0.00063 0.00060 -0.00027 0.00010 0.00030 0.00292 0.00003 0.00016 0.00007 0.00080 -0.00020 -0.00015 0.00025 0.00060 -0.00020 0.00008 -0.00005 0.00014 -0.00006 -0.00001 0.00001 0.00007 0.00010 0.00004 0.00003 0.00001 0.00000 0.00003 0.00000 -0.00031 -0.00038 0.00053 -0.00014 -0.00003 0.00038 -0.00081 -0.00109 -0.00077 -0.00037 0.00042 -0.00048 -0.00029 0.00013 -0.00078 0.00019 -0.00011 -0.00007 0.00000 -0.00017 0.00017 0.00002 0.00007 -0.00011 -0.00009 -0.00012 -0.00018 0.00025 0.00001 0.00013 -0.00014 -0.00013 -0.00014 0.00002 0.00021 0.00020 -0.00009 0.00015 -0.00006 0.00006 0.00001 -0.00008 0.00005 0.00001 -0.00007 0.00015 -0.00240 0.00081 -0.00175 0.00074 -0.00182 -0.00071 0.00014 -0.00073 0.00012 -0.00072 0.00013 -0.00039 -0.00022 -0.00026 0.00247 0.00264 0.00260 0.00010 -0.00006 0.00001 -0.00261 -0.00277 -0.00270 -0.00425 -0.00291 -0.00239 -0.00105 0.00142 0.00104 -0.00021 -0.00059 0.00066 0.00102 -0.00027 0.00009 -0.00113 -0.00036 -0.00026 0.00051 0.00048 0.00067 0.00013 0.00032 0.00081 0.00022 0.00003 -0.00056 -0.00016 -0.00050 -0.00036 -0.00070 -0.00061 -0.00026 -0.00002 0.00032 0.00011 0.00047 0.00096 0.00567 0.00022 0.00004 -0.00005 0.00103 -0.00014 0.00010 0.00025 0.00035 -0.00028 -0.00001 -0.00001 0.00007 -0.00015 0.00003 0.00004 0.00013 0.00017 0.00001 0.00002 0.00007 -0.00001 -0.00014 -0.00006 -0.00046 -0.00002 0.00040 -0.00003 -0.00020 0.00039 -0.00221 -0.00244 -0.00072 -0.00043 0.00011 -0.00041 -0.00089 -0.00037 -0.00115 -0.00016 -0.00020 0.00039 -0.00014 0.00017 -0.00002 -0.00054 0.00055 -0.00003 -0.00008 0.00044 0.00002 0.00007 -0.00010 -0.00038 0.00007 0.00043 -0.00004 -0.00059 -0.00004 0.00013 -0.00008 0.00023 -0.00014 -0.00022 -0.00017 0.00039 -0.00012 0.00005 0.00007 0.00014 -0.00453 0.00069 -0.00397 0.00075 -0.00392 -0.00119 0.00164 -0.00162 0.00120 -0.00156 0.00127 -0.00206 -0.00172 -0.00191 0.00382 0.00416 0.00397 0.00304 0.00262 0.00307 -0.00272 -0.00314 -0.00270 -0.00323 -0.00020 -0.00012 0.00292 -0.00012 0.00071 -0.00301 -0.00218 0.00423 0.00345 0.00115 0.00036 -0.00274 -0.00206 0.00013 0.00082 -0.00117 -0.00100 -0.00040 -0.00022 -0.00059 -0.00062 -0.00128 -0.00131 -0.00008 -0.00039 -0.00026 -0.00058 0.00059 0.00090 0.00061 0.00093 3.44496 3.10032 3.06592 3.58492 3.58138 2.80163 2.80038 2.66301 2.63178 1.95940 1.93385 1.93798 2.70257 2.66487 2.70344 2.64950 2.06902 2.08303 2.10269 2.08838 2.08808 2.10319 2.08233 2.65262 2.06547 2.67104 2.06775 2.12881 1.81981 1.87182 1.83102 1.89315 1.91095 1.93339 1.93059 2.01050 2.08704 2.12215 2.04011 1.98085 1.99247 1.99899 2.12872 1.99813 2.15631 2.13860 2.12187 2.02268 2.06004 2.09453 2.12814 1.90057 1.99106 1.86733 1.92038 1.88423 1.89684 1.86684 1.99102 1.90512 1.89404 1.88398 1.91936 2.12068 2.04134 2.12102 2.08665 2.08691 2.10962 2.09611 2.09346 2.09351 3.03857 -0.99339 0.78222 3.03345 -1.24640 1.00483 0.35064 -2.79952 2.68050 -0.46967 -1.61386 1.51916 -0.78474 1.36780 -2.81708 -2.99232 -0.83979 1.25851 2.90507 -1.28369 0.87095 -1.16910 0.92532 3.07996 -2.12387 1.82534 1.30306 -1.03091 -3.06637 0.06546 -0.19697 2.93487 -0.06606 3.08478 3.08490 -0.04745 -3.09400 0.08031 0.03886 -3.07001 -3.11004 0.01400 0.02240 -3.13673 -3.14082 -0.00392 -0.03262 3.10429 0.00943 3.13545 -3.11382 0.01220 3.11749 -0.00852 -0.01941 3.13776 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000509 0.000081 0.007370 0.002003 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.014608e-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 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 2 2 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 12 13 13 14 15 14 3 4 5 8 11 12 7 9 25 26 27 9 10 13 14 16 17 18 19 20 21 22 15 23 15 24 1.8229 1.6404 1.6219 1.8941 1.8951 1.4825 1.4819 1.4087 1.3928 1.0368 1.0232 1.0254 1.4303 1.4102 1.4306 1.402 1.095 1.1023 1.1127 1.1051 1.1049 1.113 1.1019 1.4037 1.093 1.4135 1.0942 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-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 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 3 3 3 4 4 5 2 2 11 7 7 9 6 6 26 2 2 9 6 6 8 8 8 14 5 5 5 17 17 18 5 5 5 20 20 21 9 9 15 1 1 10 13 13 14 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 4 5 8 5 8 8 11 12 12 9 25 25 26 27 27 9 10 10 8 13 13 14 16 16 17 18 19 18 19 19 20 21 22 21 22 22 15 23 23 10 15 15 14 24 24 121.9981 104.2686 107.2248 104.9113 108.4806 109.4671 110.9018 110.7545 115.2347 119.6032 121.584 116.9136 113.5454 114.1813 114.5991 121.9755 114.496 123.525 122.5407 121.5643 115.8924 118.0622 119.9761 121.9353 108.899 114.0542 106.9891 110.0258 107.9643 108.7025 106.9578 114.0519 109.1571 108.5541 107.9464 109.9643 121.5109 116.9473 121.5338 119.5687 119.5812 120.8497 120.1054 119.9437 119.9451 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 3 3 4 4 8 8 3 3 4 4 5 5 2 2 2 12 12 12 2 2 2 11 11 11 9 9 25 25 7 7 25 25 2 2 10 10 2 2 9 9 6 6 8 8 8 8 16 16 9 9 23 23 1 1 10 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 11 12 11 12 11 12 9 10 9 10 9 10 17 18 19 17 18 19 20 21 22 20 21 22 26 27 26 27 8 13 8 13 6 13 6 13 14 16 14 16 15 23 15 23 1 15 1 15 14 24 14 24 13 24 13 174.0892 -56.6574 44.7779 174.0313 -71.4565 57.7968 20.1584 -160.4948 153.6741 -26.979 -92.3782 86.9687 -44.8441 78.4675 -161.2976 -171.6664 -48.3548 71.88 166.2741 -73.7004 49.726 -66.8288 53.1967 176.6232 -121.5038 104.5955 74.6666 -59.2342 -175.6832 3.7102 -11.113 168.2804 -4.0273 176.5472 176.6857 -2.7398 -177.116 4.7193 2.2194 -175.9453 -178.1253 0.8596 1.3063 -179.7088 -179.9219 -0.1891 -1.7953 177.9376 0.5448 179.6704 -178.3935 0.732 178.5856 -0.54 -1.1473 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-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 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 0 237.6224999999999 AuxInfo=1/0/N:11,12,15,13,10,14,9,8,1,7,6,5,3,4,2/E:(1,2)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1/rA:27ClSO1O1NNNC3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s2;s6s8;s8;s5;s5;s9;s1s10;s13s14;s10;s11;s11;s11;s12;s12;s12;s13;s15;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.350049 0.000000 6.495963 1.466859 0.000000 5.292351 1.446329 2.522453 0.000000 5.967534 1.721377 2.560058 2.546051 0.000000 5.928952 3.064174 2.640965 4.396586 3.746767 0.000000 6.689671 4.472046 3.882590 5.758210 5.148651 1.435058 0.000000 4.001418 1.728165 2.578101 2.592692 2.762062 2.436241 3.696104 0.000000 4.513252 2.771365 2.994216 3.873826 3.640453 1.421015 2.403143 1.409484 0.000000 2.692067 2.674012 3.823714 2.899040 3.507262 3.722664 4.834785 1.407337 2.434054 0.000000 5.520292 2.707060 3.898115 2.954963 1.481440 4.868323 6.254166 3.348842 4.420397 3.514933 0.000000 6.593198 2.712815 3.007933 3.887063 1.480856 3.337196 4.557965 3.280241 3.614127 4.237524 2.485201 0.000000 3.981737 4.075722 4.405472 5.002648 4.854844 2.482874 2.789975 2.449785 1.426325 2.806475 5.380242 4.753373 0.000000 1.720683 3.973258 4.967667 4.264019 4.715069 4.208979 5.010731 2.416352 2.792604 1.384689 4.630892 5.199838 2.408576 0.000000 2.700898 4.545453 5.217270 5.161782 5.295190 3.736748 4.169049 2.819302 2.435437 2.437150 5.469592 5.433937 1.379981 1.410931 0.000000 2.843676 2.796331 4.136920 2.493910 3.520412 4.608705 5.815862 2.175661 3.430920 1.098322 3.222688 4.551069 3.904296 2.156270 3.430510 0.000000 5.471264 2.830744 4.125161 2.502839 2.124560 5.474182 6.894247 3.637688 4.906359 3.575017 1.108332 3.428567 5.864894 4.777656 5.814951 2.965893 0.000000 4.710909 3.117704 4.392714 3.455648 2.179932 4.805366 6.111366 3.157127 4.138047 3.045235 1.101632 2.833459 4.847136 3.926213 4.761991 2.866990 1.800997 0.000000 6.444850 3.647268 4.659776 3.901631 2.122580 5.637746 6.983537 4.383398 5.343341 4.586523 1.105017 2.731717 6.295014 5.631961 6.419822 4.285698 1.771577 1.783862 0.000000 7.355211 3.659252 3.963487 4.661620 2.124234 4.370336 5.500029 4.317195 4.677887 5.142118 2.707653 1.104407 5.739097 6.080457 6.357180 5.343486 3.697166 3.131497 2.485997 0.000000 6.036123 3.090800 3.488651 4.336302 2.179538 2.971417 4.072329 3.037432 3.104053 3.909977 2.862101 1.102397 4.015024 4.625607 4.685843 4.418271 3.875041 2.775304 3.217625 1.785500 0.000000 7.257323 2.862026 2.580135 4.150415 2.120784 2.983189 4.090937 3.573475 3.666218 4.764055 3.423127 1.107032 4.912526 5.733662 5.810878 5.166372 4.229246 3.862696 3.691446 1.772466 1.797107 0.000000 4.848684 4.949964 5.042250 5.971970 5.680965 2.719194 2.433603 3.435347 2.180889 3.898407 6.307636 5.363802 1.092371 3.404665 2.148022 4.995919 6.866443 5.783370 7.162530 6.316369 4.565745 5.386338 0.000000 2.839295 5.637201 6.286263 6.210234 6.342261 4.633085 4.823756 3.911766 3.433940 3.418893 6.432989 6.414088 2.155946 2.171480 1.092660 4.320095 6.779622 5.640644 7.345944 7.293566 5.589280 6.803082 2.491066 0.000000 6.468262 2.672499 1.804957 3.967942 3.524411 1.062321 2.093211 2.641351 2.098571 4.029651 4.827170 3.293001 3.356175 4.769317 4.513712 4.748464 5.322821 4.995685 5.581422 4.324325 3.282592 2.714312 3.674657 5.472883 0.000000 7.050328 5.014640 4.511317 6.376956 5.383772 1.997885 1.028715 4.225206 2.933416 5.315464 6.425440 4.540743 3.149725 5.409445 4.490663 6.311961 7.192484 6.216453 7.042522 5.354553 3.921499 4.117796 2.656423 5.053318 2.764283 0.000000 7.562389 4.833829 3.948567 6.095545 5.570714 2.023984 1.025373 4.349565 3.193346 5.578315 6.812392 4.980016 3.729596 5.872422 5.095007 6.495402 7.413543 6.806757 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4.068771 4.875631 2.090924 4.724968 5.702479 4.501119 4.852365 5.293927 2.781223 1.104870 5.877083 6.233345 6.486442 5.471045 3.783779 3.115550 2.650738 0.000000 6.098157 3.155062 3.710396 4.489502 2.186134 3.454419 4.428344 3.143041 3.309222 3.922322 2.791198 1.112954 4.156283 4.649241 4.746950 4.368409 3.763401 2.583022 3.234146 1.800546 0.000000 7.309701 2.856689 2.619857 4.332315 2.117083 3.180741 4.162887 3.583165 3.651415 4.738907 3.434718 1.101908 4.863610 5.698834 5.751985 5.125889 4.220423 3.768124 3.795851 1.784715 1.813924 0.000000 4.988056 5.071535 5.216735 6.222841 5.932664 2.663490 2.451345 3.408420 2.158352 3.929389 6.509031 5.465011 1.093005 3.441857 2.183976 5.023182 6.956445 5.972238 7.415724 6.425914 4.720760 5.319515 0.000000 2.929789 5.774862 6.533086 6.430254 6.598964 4.629675 4.879738 3.884637 3.460681 3.435920 6.634021 6.488868 2.168173 2.177056 1.094235 4.354036 6.878219 5.847203 7.584766 7.405674 5.632142 6.728193 2.521583 0.000000 6.605591 2.724606 1.856260 4.191639 3.721941 1.036817 2.142241 2.654287 2.078946 4.054200 4.961181 3.429792 3.371107 4.807072 4.543425 4.743857 5.360299 5.093871 5.761369 4.431147 3.505773 2.738434 3.680124 5.500366 0.000000 7.575950 5.104582 4.403412 6.640538 5.621333 2.045204 1.023214 4.404448 3.132177 5.606518 6.730554 4.717212 3.541847 5.802620 4.929125 6.551341 7.381116 6.569394 7.405262 5.498022 4.363182 4.028343 3.073912 5.523194 2.606434 0.000000 7.361539 5.092754 4.287932 6.416281 6.142937 2.054011 1.025351 4.303364 3.040699 5.450980 7.256513 5.606615 3.405337 5.617821 4.754871 6.385116 7.686307 7.151166 8.085589 6.544401 5.351726 4.906737 2.958111 5.340394 2.536688 1.723881 0.000000 0.5634915 0.3647979 0.2650800 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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7503 NPrTT= 36934 LenC2= 6776 LenP2D= 21746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.26D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1483.10961287247 -1483.08414346008 0.025469412386 -1483.45491643556 -0.370772975477 -1483.54983815008 -0.094921714516 -1483.62338909093 -0.073550940849 -1483.62918245946 -0.005793368529 -1483.63048820750 -0.001305748039 -1483.63074646851 -0.000258261020 -1483.63075556992 -0.000009101409 -1483.63048869320 0.000266876724 -1483.63048804779 0.000000645409 -1483.63048959336 -0.000001545568 -1483.63048978774 -0.000000194381 -1483.63048984346 -0.000000055720 -1483.63048984725 -0.000000003786 -1483.63048984791 -0.000000000662 -1483.63048984798 -0.000000000076 -1483.63048984801 -0.000000000023 -1483.63048984799 0.000000000015 -1483.63048985 19 1.480071078752e+03 -6.161999142379e+03 1.866678578683e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 402653184 MDV= 237894416 LenX= 237894416 LenY= 237857875 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.34679334e-02 1.46661909e+00 -1.86445797e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 17 16 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.034385037 -0.033765750 -0.004735909 -0.026368848 0.020186199 -0.099294215 0.084283134 0.121846119 0.065121152 -0.016902705 -0.155294977 0.092485170 0.020956831 -0.012256203 -0.049093129 -0.000237863 -0.004780625 0.024026655 0.001471815 0.015509709 -0.011060142 -0.060447288 0.008795002 -0.013110346 0.018320204 0.018758819 -0.005247954 0.008154277 -0.011143413 0.002846083 0.005955405 -0.010521034 0.007556362 0.010759964 0.006150642 0.004436277 0.010643568 0.012900201 0.001342324 0.013158974 0.025172890 0.000484517 -0.007859516 -0.009037997 -0.000523691 0.000222285 0.002231089 0.000818209 -0.000783864 0.003559697 -0.001401148 -0.005872733 0.003108463 -0.002508558 0.001310959 0.003353883 0.001374378 -0.000521682 -0.003933858 0.002026275 -0.005525960 0.000642115 -0.001484742 -0.002918193 -0.001858195 -0.001125635 0.003521939 0.000517929 0.001063263 -0.001066187 0.000521546 -0.000066953 -0.011862002 -0.004956969 -0.017380913 -0.003053984 0.003288655 -0.004336921 -0.000953493 0.001006064 0.007789590 0.155294977 0.032122613 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1483.71051934025 -1483.71065101952 -0.000131679267 -1483.71058284045 0.000068179063 -1483.71065945600 -0.000076615549 -1483.71066324856 -0.000003792554 -1483.71089169104 -0.000228442481 -1483.71089198709 -0.000000296057 -1483.71089176280 0.000000224299 -1483.71089218294 -0.000000420141 -1483.71089219619 -0.000000013253 -1483.71089219892 -0.000000002727 -1483.71089219930 -0.000000000381 -1483.71089219934 -0.000000000040 -1483.71089219936 -0.000000000019 -1483.71089219937 -0.000000000014 -1483.71089220 15 1.478425568643e+03 -6.054891171812e+03 1.814539147044e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 402653184 MDV= 237894416 LenX= 237894416 LenY= 237857875 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.707835 -88.305338 -18.773861 -18.773404 -14.052932 -14.048604 -14.034927 -9.984076 -9.973524 -9.964362 -9.942563 -9.939954 -9.936295 -9.935949 -9.925538 -9.186786 -7.896399 -7.012679 -6.998652 -6.998513 -5.916486 -5.914130 -5.913765 -0.982805 -0.925011 -0.890418 -0.853062 -0.825016 -0.786082 -0.742166 -0.720527 -0.671275 -0.667651 -0.645002 -0.591476 -0.569575 -0.548096 -0.503476 -0.501032 -0.485269 -0.476021 -0.453106 -0.441280 -0.430385 -0.425040 -0.415960 -0.409576 -0.395888 -0.379578 -0.373870 -0.366128 -0.362142 -0.351560 -0.345041 -0.321772 -0.275545 -0.269039 -0.268045 -0.261228 -0.256453 -0.249299 -0.246901 -0.221087 -0.216437 -0.194695 -0.098066 -0.081952 -0.049938 -0.028926 -0.022188 -0.008833 0.010512 0.038208 0.067847 0.080281 0.084824 0.092716 0.103101 0.120543 0.123333 0.130349 0.140587 0.142599 0.156569 0.164535 0.166545 0.171913 0.176895 0.201319 0.208799 0.223888 0.236445 0.241853 0.245642 0.271505 0.273829 0.276679 0.300669 0.319682 0.322351 0.329138 0.337886 0.341130 0.352458 0.357688 0.366168 0.382254 0.388219 0.394120 0.403696 0.426848 0.434308 0.451582 0.463737 0.485073 0.498373 0.508027 0.512006 0.525320 0.542977 0.555434 0.568309 0.583255 0.593898 0.594507 0.610546 0.616370 0.637279 0.657296 0.677355 0.684131 0.699655 0.721545 0.728173 0.751199 0.785621 0.798204 0.816313 0.840988 0.877606 0.888301 0.893981 0.901145 0.913211 0.924622 0.936154 0.956238 0.963649 0.985882 1.018984 1.022239 1.063619 1.078326 1.089845 1.107574 1.125056 1.154264 1.186744 1.193226 1.222862 1.265022 1.322140 1.365213 1.401326 1.437499 1.493354 1.544788 5.071170 5.103637 5.148860 5.871397 5.902362 5.905631 7.386534 8.814684 22.249729 22.497045 22.517903 22.561974 22.564819 22.653244 22.669898 22.756921 31.395538 31.441840 31.502580 41.433754 41.445988 191.629874 217.717013 137.016900 121.098197 29.118592 29.118775 22.047290 22.048704 22.050920 15.955991 15.956304 15.953465 15.953843 15.957221 15.957227 15.955013 15.954521 21.398197 18.407317 20.479045 20.497816 20.497610 17.468698 17.475841 17.477455 2.546679 1.973741 2.825918 1.925042 1.766830 2.282559 2.172486 1.824454 2.186839 1.498313 2.224392 1.529152 1.609326 1.937639 1.532550 1.497718 1.323903 1.612936 2.007874 1.683141 1.520341 1.378172 1.338896 1.292840 2.295940 1.176602 1.120577 1.332092 1.850597 1.224866 1.533968 1.532358 2.381301 1.723419 2.099616 1.774174 2.110214 2.313555 2.025280 1.911260 1.746056 1.724225 2.994808 2.121453 1.744662 2.729061 2.595840 2.766616 2.822777 1.563283 1.268226 1.869520 1.626841 1.312010 1.902837 1.442720 1.347969 1.185048 1.537711 1.244384 1.295677 1.265087 1.408765 1.557201 1.461605 1.493680 1.207053 1.154662 1.212523 1.514341 2.069963 1.425563 1.411896 1.386704 1.232390 2.041025 1.811491 1.660513 2.354808 1.964281 1.760444 1.792683 1.924677 1.947074 1.943062 1.937675 2.431498 2.112789 2.279612 2.383271 1.917659 1.900371 2.156394 2.442612 2.175650 2.148735 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 Cl 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74383 1.22402 0.97463 1.01026 1.08839 0.92868 1.79179 1.79306 1.80265 0.22819 0.22805 0.22784 0.78363 0.80014 0.91654 0.75458 0.77852 0.97973 0.74106 1.22734 0.97832 1.00488 1.13502 0.61505 1.79653 1.79629 1.79747 0.20939 0.20816 0.20982 0.69312 0.70144 0.69645 0.45716 0.28170 0.48131 1.13281 0.85896 0.97341 1.01521 1.14218 0.96240 1.17199 0.46276 0.35203 0.48905 1.13287 0.85888 0.98089 1.01987 1.23618 0.91549 1.11005 0.49481 0.33705 0.43553 1.15982 0.83043 0.86065 0.83290 1.07942 0.91342 0.89025 0.40058 0.07690 0.18703 1.15908 0.83125 0.81339 0.74368 1.02886 0.86516 1.20649 0.24798 0.09080 0.44289 1.15924 0.83132 0.83123 0.75559 1.23465 0.82607 1.01376 0.53649 0.13478 0.24596 1.17436 0.81392 0.73170 0.64821 0.78994 0.90511 0.89208 0.05421 0.02695 0.26071 1.17443 0.81393 0.77103 0.32125 0.89134 0.87623 0.79461 -0.12442 -0.13980 0.14860 1.17436 0.81400 0.75267 0.53555 0.88718 0.95610 0.78019 -0.09262 0.19419 0.19536 1.17426 0.81439 0.73446 0.69968 0.92800 0.82354 0.93503 0.19871 0.10397 0.20429 1.17426 0.81439 0.73448 0.69760 0.94975 0.85909 0.87747 0.20838 0.13504 0.16332 1.17434 0.81409 0.75195 0.53483 0.87372 0.95507 0.79764 0.02776 0.16446 0.23246 1.17443 0.81402 0.74102 0.66992 0.83297 0.85208 0.86578 -0.01862 -0.02595 0.23881 1.17441 0.81407 0.75653 0.52562 0.94249 0.89608 0.76924 0.15693 -0.07523 0.21904 0.50328 0.19290 0.50495 0.21486 0.50881 0.27408 0.50629 0.24215 0.50642 0.24461 0.50785 0.27227 0.50771 0.22775 0.50571 0.20316 0.51087 0.23350 0.46882 0.17257 0.49804 0.19767 0.49668 0.20009 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 Cl S O O N N N C C C C C C C C H H H H H H H H H H H H -0.054535 0.969496 -0.560803 -0.521610 -0.231401 -0.429578 -0.569092 -0.297204 0.472817 -0.196974 -0.616336 -0.613775 -0.326309 -0.144467 -0.179175 0.303823 0.280190 0.217107 0.251551 0.248970 0.219876 0.264541 0.291124 0.255636 0.358615 0.304290 0.303224 0.00000 -4.92332832e-02 1.69977497e+00 -1.77805001e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1251 4.3204 -4.5194 6.2535 -113.1909 -89.7320 -106.5549 0.1282 -11.3346 7.4051 -10.0317 13.4273 -3.3956 0.1282 -11.3346 7.4051 6.6812 116.9234 -8.7844 27.2259 40.5636 -32.0225 11.4032 25.1627 -4.9357 12.2119 -3046.1265 -1559.2978 -611.3627 -102.9936 -92.0421 20.9638 22.9440 -84.0145 -23.6809 -802.4742 -591.6725 -402.5706 -17.5217 -49.1225 -20.3516 0 -1483.7108922 4.399E-9 1.316E-4 -7.4582867,9.98284,-2.5245533,0.0953191,-8.4269841,5.5054819 C01 [X(C8H12Cl1N3O2S1)] -0.0492333 1.699775 -1.77805 @ 0.000136674 0.000129620 0.000007651 -0.000312086 0.000319070 0.000127043 0.000111786 0.000088764 0.000096863 -0.000052613 -0.000259395 0.000190109 0.000436782 -0.000166916 -0.000336195 0.000200353 -0.000302974 -0.000084054 -0.000378338 0.000106942 -0.000246204 -0.000127239 0.000156914 -0.000154837 -0.000038430 -0.000118080 0.000119710 0.000162432 -0.000151302 0.000058954 -0.000108204 0.000033122 0.000006092 -0.000080598 0.000046764 0.000053044 0.000000673 0.000037176 0.000077338 -0.000162854 -0.000037539 -0.000030114 -0.000011050 -0.000028117 -0.000028851 -0.000048112 0.000033249 -0.000006230 0.000017461 -0.000014414 -0.000003452 0.000025291 0.000002787 -0.000019879 0.000001191 -0.000027052 -0.000018314 0.000009757 0.000009246 -0.000045739 0.000018209 -0.000019460 -0.000028192 0.000000059 -0.000007166 0.000003569 -0.000025922 -0.000022533 -0.000035739 -0.000000144 -0.000010331 0.000029510 0.000048109 -0.000052271 0.000018002 0.000121146 0.000059755 0.000049429 0.000055669 0.000194143 0.000200486 237.6224999999999 AuxInfo=1/0/N:11,12,15,13,10,14,9,8,1,7,6,5,3,4,2/E:(1,2)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1/rA:27ClSO1O1NNNC3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s2;s6s8;s8;s5;s5;s9;s1s10;s13s14;s10;s11;s11;s11;s12;s12;s12;s13;s15;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000292310 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H12ClN3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 237.6224999999999 0 1 AuxInfo=1/0/N:11,12,15,13,10,14,9,8,1,7,6,5,3,4,2/E:(1,2)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1/rA:27ClSO1O1NNNC3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s2;s6s8;s8;s5;s5;s9;s1s10;s13s14;s10;s11;s11;s11;s12;s12;s12;s13;s15;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4630.inp" -scrdir="/scratch/" chk=000292310-Freq.chk nprocshared=4 mem=3GB #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 000292310 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 35 32 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000472 0.000158 0.079715 0.032380 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.523743e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1278.2155630576 190 432 190 65 65 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 27 27 27 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 0 237.6224999999999 AuxInfo=1/0/N:11,12,15,13,10,14,9,8,1,7,6,5,3,4,2/E:(1,2)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1/rA:27ClSO1O1NNNC3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s2;s6s8;s8;s5;s5;s9;s1s10;s13s14;s10;s11;s11;s11;s12;s12;s12;s13;s15;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.561864 0.000000 6.864658 1.640373 0.000000 5.496349 1.621906 2.853242 0.000000 6.295616 1.894056 2.794602 2.792672 0.000000 6.075087 3.213821 2.768507 4.665682 4.143848 0.000000 6.876470 4.618577 3.996858 6.054388 5.447542 1.408658 0.000000 4.098726 1.895069 2.850117 2.858398 3.093729 2.475583 3.750608 0.000000 4.683141 2.916801 3.194746 4.148643 3.952672 1.392751 2.421240 1.430288 0.000000 2.794840 2.792141 4.084903 3.075399 3.777793 3.777302 4.920954 1.410192 2.502464 0.000000 5.781956 2.790876 4.101122 3.059476 1.482540 5.205607 6.511434 3.587037 4.669661 3.719540 0.000000 6.756922 2.787983 3.161971 4.091819 1.481927 3.702778 4.783805 3.432326 3.778284 4.333183 2.503463 0.000000 4.116090 4.210171 4.618475 5.251748 5.131855 2.464206 2.838578 2.424747 1.430601 2.836656 5.598651 4.871085 0.000000 1.822938 4.113394 5.243383 4.457060 4.992176 4.252700 5.097505 2.411320 2.860429 1.402015 4.848595 5.297944 2.441064 0.000000 2.804503 4.681390 5.466282 5.381080 5.562504 3.748348 4.240786 2.790422 2.473057 2.448707 5.676082 5.525099 1.403671 1.413526 0.000000 2.954821 2.852624 4.354205 2.569011 3.731465 4.647582 5.882938 2.174983 3.482066 1.094957 3.389017 4.607395 3.930802 2.188297 3.451471 0.000000 5.638592 2.815755 4.260458 2.465128 2.114606 5.667082 7.037819 3.755977 5.035461 3.668707 1.102278 3.429063 5.966764 4.889161 5.910769 3.044675 0.000000 5.003094 3.204038 4.600933 3.592768 2.186484 5.113727 6.340377 3.372197 4.373816 3.267097 1.112675 2.759168 5.058627 4.164905 4.974505 3.065673 1.814679 0.000000 6.718017 3.734481 4.851742 3.971119 2.091997 6.050190 7.304148 4.643498 5.633594 4.801336 1.105056 2.823587 6.558650 5.871305 6.662335 4.450933 1.785367 1.802145 0.000000 7.582025 3.744060 4.068772 4.875631 2.090923 4.724968 5.702480 4.501119 4.852365 5.293927 2.781223 1.104871 5.877083 6.233345 6.486441 5.471045 3.783779 3.115550 2.650738 0.000000 6.098157 3.155063 3.710396 4.489502 2.186134 3.454419 4.428344 3.143041 3.309223 3.922323 2.791199 1.112954 4.156283 4.649241 4.746950 4.368410 3.763402 2.583023 3.234146 1.800546 0.000000 7.309702 2.856690 2.619858 4.332315 2.117083 3.180741 4.162887 3.583165 3.651415 4.738907 3.434719 1.101908 4.863611 5.698834 5.751985 5.125889 4.220424 3.768125 3.795851 1.784715 1.813925 0.000000 4.988056 5.071535 5.216736 6.222841 5.932665 2.663490 2.451345 3.408420 2.158352 3.929389 6.509031 5.465011 1.093005 3.441857 2.183976 5.023182 6.956446 5.972239 7.415724 6.425914 4.720761 5.319516 0.000000 2.929789 5.774863 6.533086 6.430254 6.598964 4.629675 4.879739 3.884637 3.460681 3.435920 6.634021 6.488868 2.168173 2.177056 1.094236 4.354036 6.878219 5.847204 7.584766 7.405674 5.632142 6.728194 2.521584 0.000000 6.605591 2.724606 1.856260 4.191639 3.721941 1.036817 2.142241 2.654288 2.078947 4.054200 4.961181 3.429791 3.371108 4.807073 4.543425 4.743857 5.360299 5.093871 5.761368 4.431147 3.505773 2.738434 3.680125 5.500367 0.000000 7.575950 5.104582 4.403412 6.640537 5.621333 2.045204 1.023214 4.404448 3.132177 5.606518 6.730554 4.717211 3.541847 5.802620 4.929125 6.551340 7.381116 6.569394 7.405261 5.498022 4.363181 4.028342 3.073912 5.523194 2.606433 0.000000 7.361539 5.092754 4.287931 6.416280 6.142936 2.054011 1.025351 4.303364 3.040699 5.450979 7.256513 5.606614 3.405336 5.617820 4.754871 6.385116 7.686307 7.151166 8.085588 6.544401 5.351725 4.906737 2.958111 5.340395 2.536687 1.723882 0.000000 C8H12ClN3O2S 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 0 237.6224999999999 AuxInfo=1/0/N:11,12,15,13,10,14,9,8,1,7,6,5,3,4,2/E:(1,2)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1/rA:27ClSO1O1NNNC3C3C3CCC3C3C3HHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s2;s6s8;s8;s5;s5;s9;s1s10;s13s14;s10;s11;s11;s11;s12;s12;s12;s13;s15;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5634915 0.3647979 0.2650800 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= 7503 NPrTT= 36934 LenC2= 6776 LenP2D= 21746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.26D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 185 185 185 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1483.13879231421 -1482.62686552305 0.511926791163 -1483.00014335092 -0.373277827875 -1482.48652460779 0.513618743132 -1483.60156679521 -1.115042187415 -1483.52734154272 0.074225252484 -1483.68124534133 -0.153903798606 -1483.70884875464 -0.027603413312 -1483.70984913904 -0.001000384397 -1483.71073496150 -0.000885822456 -1483.71080217532 -0.000067213822 -1483.71081054135 -0.000008366032 -1483.71081195512 -0.000001413768 -1483.71089764270 -0.000085687579 -1483.71089800763 -0.000000364927 -1483.71089759846 0.000000409168 -1483.71089807460 -0.000000476141 -1483.71089810561 -0.000000031013 -1483.71089810701 -0.000000001402 -1483.71089810736 -0.000000000349 -1483.71089810742 -0.000000000055 -1483.71089810743 -0.000000000014 -1483.71089811 22 1.478425784585e+03 -6.054891467835e+03 1.814539222085e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 402653184 MDV= 237894104 LenX= 237894104 LenY= 237857563 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121573. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.67D-15 1.19D-09 XBig12= 4.32D+02 1.05D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.67D-15 1.19D-09 XBig12= 1.40D+02 1.98D+00. 81 vectors produced by pass 2 Test12= 9.67D-15 1.19D-09 XBig12= 7.32D-01 1.01D-01. 81 vectors produced by pass 3 Test12= 9.67D-15 1.19D-09 XBig12= 6.06D-04 2.60D-03. 61 vectors produced by pass 4 Test12= 9.67D-15 1.19D-09 XBig12= 7.79D-08 2.83D-05. 9 vectors produced by pass 5 Test12= 9.67D-15 1.19D-09 XBig12= 8.26D-12 2.32D-07. 3 vectors produced by pass 6 Test12= 9.67D-15 1.19D-09 XBig12= 2.12D-15 4.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 397 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.426 -9.344 177.194 -0.735 3.505 104.559 366.315 -52.957 382.610 4.791 23.667 208.930 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1437.600S 2018-04-10T04:45:55.000+02:00 -100.70783 -88.30534 -18.77386 -18.77339 -14.05295 -14.04861 -14.03493 -9.98407 -9.97352 -9.96434 -9.94255 -9.93996 -9.93629 -9.93594 -9.92553 -9.18678 -7.89640 -7.01267 -6.99865 -6.99851 -5.91648 -5.91413 -5.91376 -0.98280 -0.92502 -0.89041 -0.85307 -0.82501 -0.78608 -0.74217 -0.72052 -0.67127 -0.66765 -0.64500 -0.59148 -0.56957 -0.54810 -0.50348 -0.50103 -0.48527 -0.47602 -0.45310 -0.44128 -0.43039 -0.42504 -0.41596 -0.40957 -0.39588 -0.37957 -0.37387 -0.36612 -0.36214 -0.35156 -0.34504 -0.32178 -0.27556 -0.26904 -0.26804 -0.26123 -0.25645 -0.24929 -0.24690 -0.22109 -0.21644 -0.19470 -0.09807 -0.08195 -0.04993 -0.02892 -0.02219 -0.00881 0.01052 0.03821 0.06785 0.08027 0.08481 0.09272 0.10311 0.12054 0.12333 0.13036 0.14059 0.14260 0.15657 0.16452 0.16656 0.17191 0.17689 0.20133 0.20882 0.22385 0.23643 0.24186 0.24566 0.27147 0.27392 0.27670 0.30066 0.31970 0.32238 0.32912 0.33790 0.34112 0.35239 0.35771 0.36616 0.38233 0.38818 0.39416 0.40372 0.42685 0.43431 0.45158 0.46368 0.48506 0.49832 0.50802 0.51200 0.52532 0.54302 0.55542 0.56836 0.58326 0.59390 0.59448 0.61050 0.61633 0.63727 0.65724 0.67730 0.68414 0.69962 0.72153 0.72814 0.75119 0.78559 0.79816 0.81632 0.84102 0.87762 0.88830 0.89399 0.90114 0.91322 0.92462 0.93615 0.95623 0.96365 0.98586 1.01897 1.02226 1.06361 1.07834 1.08987 1.10756 1.12509 1.15426 1.18676 1.19323 1.22282 1.26501 1.32216 1.36522 1.40132 1.43748 1.49333 1.54480 5.07118 5.10364 5.14885 5.87136 5.90230 5.90562 7.38653 8.81469 22.24974 22.49704 22.51791 22.56198 22.56482 22.65325 22.66991 22.75693 31.39554 31.44183 31.50256 41.43376 41.44600 191.62988 217.71702 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 Cl S O O N N N C C C C C C C C H H H H H H H H H H H H -0.054450 0.969610 -0.560873 -0.521603 -0.231522 -0.429515 -0.569054 -0.297443 0.472563 -0.196646 -0.616171 -0.613813 -0.326174 -0.144639 -0.179113 0.303738 0.280157 0.217074 0.251534 0.248990 0.219864 0.264559 0.291123 0.255631 0.358650 0.304285 0.303237 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 Cl S O O N N N C C C C C C C C -0.054450 0.969610 -0.560873 -0.521603 -0.231522 -0.070865 0.038468 -0.297443 0.472563 0.107092 0.132594 0.119602 -0.035051 -0.144639 0.076518 0.00000 -9.80816080e-02 1.56830297e+00 1.89327926e+00 1.87425929e+02 -9.34389849e+00 1.77193776e+02 -7.34970824e-01 3.50521070e+00 1.04559201e+02 -8.8187 -4.8924 -3.8995 0.0008 0.0021 0.0021 34.0784 50.2400 59.0379 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.0673 50.0846 59.0118 89.9980 129.9567 137.3645 168.2677 189.4452 206.8083 221.9702 233.5029 240.0674 245.6311 263.8162 297.4362 304.5628 319.6608 337.2964 357.4989 376.0598 393.1530 433.0164 446.4191 492.5011 544.1888 549.4935 581.3364 644.1592 674.0392 707.9439 750.1769 789.9658 826.2336 841.0400 856.6783 880.8608 934.6319 973.8873 986.5700 1012.8587 1076.2365 1080.1993 1110.7883 1111.4803 1156.3988 1169.6819 1206.3405 1229.7287 1239.1634 1311.4255 1342.7011 1405.1937 1407.4147 1419.5389 1453.8618 1456.7758 1462.4691 1469.6116 1478.0383 1507.0952 1575.5512 1605.0707 1668.9961 2925.7861 2928.4087 3044.9866 3046.5981 3101.5131 3105.1754 3155.9671 3160.2322 3180.4609 3269.9667 3443.3932 3575.1045 3.6999 3.8135 3.9613 4.5160 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