Gaussian 09 GINC-KIMIK2073 CBGUSER 000076764 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 188.1810999999999 0 1 AuxInfo=1/0/N:10,11,8,9,7,3,4,5,6,1,2/E:(1,2)(3,4)(6,7,8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,6.1,7.1,8.1,9.1/rA:19SSO1O1O1O1CC3C3C3C3HHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s1;s2;s8;s9;s7;s7;s8;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27845.inp" -scrdir="/scratch/" chk=000076764.chk nprocshared=4 mem=3GB #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 000076764 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 32 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 2 2 7 7 8 8 9 9 10 10 11 11 3 4 7 8 5 6 7 9 12 13 10 14 11 15 16 17 18 19 1.4506 1.4505 1.7817 1.7306 1.4506 1.4505 1.7817 1.7305 1.0935 1.0934 1.3343 1.0833 1.3344 1.0833 1.0848 1.0847 1.0848 1.0846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 5 5 5 6 6 7 1 1 1 2 2 12 1 1 10 2 2 11 8 8 16 9 9 18 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 7 8 7 8 8 6 7 9 7 9 9 2 12 13 12 13 13 10 14 14 11 15 15 16 17 17 18 19 19 120.7603 107.7579 108.7993 107.7815 108.7258 101.2657 120.7602 107.7647 108.7887 107.7784 108.7439 101.2519 114.0362 108.0101 107.9979 108.0123 108.0002 110.8045 117.617 120.7145 121.6685 117.6183 120.7238 121.6578 120.0555 122.404 117.5405 120.0587 122.3948 117.5465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 8 8 8 3 3 4 4 7 7 5 5 5 6 6 6 9 9 9 5 5 6 6 7 7 1 1 14 14 2 2 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 2 12 13 2 12 13 2 12 13 10 14 10 14 10 14 1 12 13 1 12 13 1 12 13 11 15 11 15 11 15 16 17 16 17 18 19 18 19 -65.9691 54.0984 173.9872 65.8427 -174.0898 -54.201 179.9003 -60.0322 59.8566 66.6538 -113.3496 -66.6495 113.3471 -179.9977 -0.0011 65.9947 -54.0715 -173.9629 -65.8197 174.1141 54.2228 -179.8901 60.0436 -59.8477 -66.6485 113.339 66.6607 -113.3518 -179.9944 -0.0069 179.9963 -0.0031 -0.0002 -179.9996 179.9988 -0.0069 0.0114 -179.9943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 114 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 19 19 19 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= 4095 NPrTT= 19954 LenC2= 3764 LenP2D= 12179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.96D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00612 0.00613 0.01288 0.01290 0.02078 0.02078 0.02956 0.02956 0.02958 0.02958 0.04078 0.04418 0.08172 0.08643 0.08812 0.09980 0.09982 0.10065 0.11401 0.11624 0.12052 0.15519 0.16000 0.16000 0.16000 0.16015 0.16876 0.16958 0.16960 0.22000 0.22418 0.22693 0.25000 0.25957 0.27615 0.28438 0.32452 0.34414 0.34443 0.35417 0.35418 0.35439 0.35529 0.35604 0.35675 0.43573 0.58486 0.64155 0.95676 0.95692 0.95708 RFO step: Lambda=-6.07440936D-06. 1 2 3 0.00296381 0.00000200 0.00000000 0.00000496 0.00000486 0.00000486 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.07453 3.07450 3.71071 3.62435 3.07454 3.07449 3.71072 3.62433 2.07870 2.07871 2.53876 2.06920 2.53876 2.06920 2.07242 2.07082 2.07242 2.07082 2.11634 1.89942 1.89906 1.89930 1.89907 1.70627 2.11634 1.89935 1.89904 1.89937 1.89909 1.70627 1.97567 1.86179 1.86164 1.86169 1.86174 2.04546 2.07062 1.98178 2.23078 2.07062 1.98178 2.23078 2.10359 2.13357 2.04603 2.10359 2.13357 2.04603 -1.16997 0.87216 3.07112 1.16983 -3.07123 -0.87227 3.14152 -1.09954 1.09942 1.16935 -1.97219 -1.16997 1.97168 3.14134 -0.00020 1.17120 -0.87098 -3.06994 -1.16859 3.07241 0.87345 -3.14032 1.10068 -1.09828 -1.16946 1.97208 1.16986 -1.97179 -3.14137 0.00016 3.14158 -0.00006 -0.00008 3.14147 -3.14158 0.00004 0.00008 -3.14149 -0.00056 -0.00056 0.00029 0.00060 -0.00056 -0.00056 0.00029 0.00060 0.00009 0.00009 0.00016 0.00008 0.00016 0.00008 0.00001 0.00004 0.00001 0.00004 -0.00005 0.00005 0.00001 0.00004 0.00001 -0.00006 -0.00005 0.00004 0.00001 0.00005 0.00001 -0.00006 0.00028 -0.00004 -0.00004 -0.00004 -0.00004 -0.00010 -0.00001 0.00031 -0.00029 -0.00001 0.00031 -0.00029 -0.00003 0.00004 0.00000 -0.00003 0.00004 0.00000 0.00000 0.00008 -0.00008 0.00000 0.00008 -0.00008 0.00000 0.00008 -0.00008 -0.00003 -0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00008 0.00008 0.00000 -0.00008 0.00008 0.00000 -0.00008 0.00008 0.00003 0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00192 -0.00192 0.00195 0.00353 -0.00192 -0.00192 0.00195 0.00353 0.00024 0.00024 0.00081 0.00041 0.00081 0.00041 0.00013 0.00042 0.00013 0.00042 -0.00037 0.00000 -0.00003 -0.00004 -0.00004 0.00070 -0.00037 -0.00002 -0.00003 -0.00002 -0.00003 0.00070 0.00126 0.00044 0.00039 0.00041 0.00042 -0.00297 0.00023 0.00253 -0.00277 0.00023 0.00253 -0.00277 0.00037 -0.00019 -0.00018 0.00037 -0.00019 -0.00018 0.00045 0.00199 -0.00106 -0.00006 0.00147 -0.00158 0.00018 0.00172 -0.00133 -0.00038 -0.00040 0.00016 0.00013 -0.00009 -0.00012 -0.00015 -0.00170 0.00136 0.00037 -0.00118 0.00187 0.00011 -0.00144 0.00161 0.00035 0.00036 -0.00019 -0.00018 0.00008 0.00009 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00008 -0.00008 0.00039 0.00105 -0.00008 -0.00008 0.00039 0.00106 0.00010 0.00010 -0.00041 -0.00009 -0.00041 -0.00009 -0.00005 -0.00022 -0.00004 -0.00022 -0.00002 0.00036 -0.00001 0.00032 -0.00002 -0.00080 -0.00002 0.00033 -0.00002 0.00035 -0.00001 -0.00080 0.00060 -0.00003 -0.00007 -0.00007 -0.00003 -0.00035 -0.00059 0.00000 0.00059 -0.00059 0.00000 0.00059 -0.00054 0.00049 0.00005 -0.00054 0.00049 0.00005 0.00002 0.00025 -0.00023 0.00055 0.00078 0.00030 0.00027 0.00050 0.00002 -0.00022 -0.00024 -0.00017 -0.00019 -0.00017 -0.00019 0.00050 0.00025 0.00072 -0.00002 -0.00028 0.00020 0.00023 -0.00002 0.00046 0.00015 0.00016 0.00010 0.00011 0.00013 0.00014 -0.00003 -0.00004 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00200 -0.00200 0.00234 0.00458 -0.00200 -0.00200 0.00234 0.00459 0.00034 0.00034 0.00040 0.00032 0.00040 0.00032 0.00008 0.00020 0.00008 0.00020 -0.00038 0.00036 -0.00004 0.00028 -0.00006 -0.00010 -0.00038 0.00031 -0.00006 0.00033 -0.00005 -0.00010 0.00188 0.00043 0.00034 0.00036 0.00041 -0.00332 -0.00036 0.00253 -0.00217 -0.00036 0.00253 -0.00218 -0.00016 0.00029 -0.00013 -0.00016 0.00029 -0.00013 0.00048 0.00224 -0.00129 0.00048 0.00224 -0.00128 0.00046 0.00222 -0.00130 -0.00060 -0.00064 -0.00001 -0.00006 -0.00026 -0.00031 0.00035 -0.00145 0.00208 0.00035 -0.00145 0.00207 0.00034 -0.00146 0.00207 0.00050 0.00052 -0.00009 -0.00007 0.00021 0.00023 -0.00004 -0.00006 0.00000 -0.00001 0.00003 0.00003 0.00000 0.00000 3.07253 3.07250 3.71306 3.62893 3.07254 3.07249 3.71306 3.62893 2.07904 2.07905 2.53916 2.06951 2.53916 2.06951 2.07250 2.07102 2.07250 2.07102 2.11595 1.89977 1.89902 1.89959 1.89901 1.70618 2.11595 1.89966 1.89898 1.89970 1.89905 1.70618 1.97755 1.86222 1.86198 1.86205 1.86215 2.04214 2.07026 1.98432 2.22861 2.07026 1.98432 2.22861 2.10342 2.13387 2.04590 2.10342 2.13387 2.04590 -1.16949 0.87440 3.06983 1.17031 -3.06898 -0.87355 -3.14121 -1.09732 1.09811 1.16874 -1.97284 -1.16999 1.97162 3.14107 -0.00050 1.17156 -0.87243 -3.06786 -1.16824 3.07095 0.87552 -3.13998 1.09922 -1.09621 -1.16896 1.97260 1.16977 -1.97186 -3.14116 0.00040 3.14153 -0.00011 -0.00008 3.14146 -3.14155 0.00007 0.00008 -3.14148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000604 0.000180 0.006799 0.002962 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.372329e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 2 2 7 7 8 8 9 9 10 10 11 11 3 4 7 8 5 6 7 9 12 13 10 14 11 15 16 17 18 19 1.627 1.627 1.9636 1.9179 1.627 1.627 1.9636 1.9179 1.1 1.1 1.3435 1.095 1.3435 1.095 1.0967 1.0958 1.0967 1.0958 -DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0006|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 3 3 3 4 4 7 5 5 5 6 6 7 1 1 1 2 2 12 1 1 10 2 2 11 8 8 16 9 9 18 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 7 8 7 8 8 6 7 9 7 9 9 2 12 13 12 13 13 10 14 14 11 15 15 16 17 17 18 19 19 121.2572 108.8285 108.8078 108.8221 108.8089 97.7623 121.2572 108.8247 108.8069 108.8259 108.8099 97.7622 113.1973 106.6726 106.6643 106.6669 106.6699 117.196 118.6377 113.5479 127.8144 118.6378 113.5479 127.8143 120.5266 122.2446 117.2288 120.5266 122.2446 117.2288 -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 = -0.0001|-DE/DX = 0.0003|-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 = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-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 3 3 3 4 4 4 8 8 8 3 3 4 4 7 7 5 5 5 6 6 6 9 9 9 5 5 6 6 7 7 1 1 14 14 2 2 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 2 12 13 2 12 13 2 12 13 10 14 10 14 10 14 1 12 13 1 12 13 1 12 13 11 15 11 15 11 15 16 17 16 17 18 19 18 -67.0341 49.9712 175.9621 67.0262 -175.9685 -49.9776 -180.0043 -62.999 62.9919 66.9986 -112.9982 -67.0345 112.9687 179.9854 -0.0114 67.1049 -49.9037 -175.8946 -66.9553 176.036 50.0452 -179.927 63.0643 -62.9265 -67.005 112.9917 67.0281 -112.9751 -179.9873 0.0094 179.999 -0.0033 -0.0047 179.993 -179.9994 0.0022 0.0044 -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 = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.1810999999999 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14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 C 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 H 1S|2S|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 0.74090 1.22758 0.97451 1.00691 1.15284 0.42058 1.79944 1.79989 1.80132 0.20881 0.20819 0.20679 0.74259 0.74830 0.77084 0.50633 0.38901 0.20115 0.74090 1.22758 0.97451 1.00691 1.15285 0.42049 1.79945 1.79989 1.80132 0.20881 0.20819 0.20679 0.74261 0.74831 0.77085 0.50630 0.38898 0.20117 1.13257 0.85902 0.95944 1.02808 1.23873 1.15683 1.00314 0.46975 0.39776 0.29681 1.13257 0.85902 0.95943 1.02810 1.23872 1.16139 0.99866 0.46973 0.40127 0.29325 1.13257 0.85902 0.95944 1.02808 1.23871 1.15694 1.00306 0.46974 0.39781 0.29675 1.13257 0.85902 0.95944 1.02810 1.23872 1.16130 0.99873 0.46973 0.40120 0.29330 1.17403 0.81399 0.71008 0.85073 0.87828 0.92421 0.99512 0.10922 0.13679 0.26643 1.17430 0.81412 0.77405 0.44727 0.92571 0.92174 0.83515 -0.01543 0.08873 0.25864 1.17430 0.81412 0.77405 0.44729 0.92573 0.92175 0.83514 -0.01542 0.08872 0.25866 1.17445 0.81422 0.76607 0.57971 0.94098 0.97960 0.68945 0.08605 0.22608 0.19857 1.17445 0.81422 0.76608 0.57971 0.94094 0.97963 0.68940 0.08607 0.22610 0.19859 0.49802 0.19344 0.49812 0.19358 0.50991 0.22249 0.50990 0.22247 0.51287 0.23891 0.51089 0.21426 0.51287 0.23889 0.51093 0.21420 0.0003 -9.0626 0.0780 9.0630 -54.3251 -78.7348 -96.1851 -0.0015 -0.0045 -0.1596 22.0899 -2.3198 -19.7701 -0.0015 -0.0045 -0.1596 -0.0034 -17.0690 0.3407 -0.0019 -33.6374 0.1531 -0.0022 -13.7075 -0.1176 0.0010 -1863.8969 -358.7950 -334.1643 -0.0293 -0.0338 -0.0070 -0.3596 -0.0054 0.3123 -435.2700 -552.6012 -129.4360 -1.0307 0.0024 -0.0001 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.1810999999999 AuxInfo=1/0/N:10,11,8,9,7,3,4,5,6,1,2/E:(1,2)(3,4)(6,7,8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,6.1,7.1,8.1,9.1/rA:19SSO1O1O1O1CC3C3C3C3HHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s1;s2;s8;s9;s7;s7;s8;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.278607 0.000000 1.626972 3.755238 0.000000 1.626954 3.754997 2.835662 0.000000 3.756000 1.626975 3.494664 4.500688 0.000000 3.754235 1.626952 4.498355 3.492387 2.835663 0.000000 1.963625 1.963627 2.926601 2.926471 2.926536 2.926541 0.000000 1.917923 4.765031 2.887469 2.887473 5.349481 5.348527 2.924307 0.000000 4.765021 1.917915 5.349741 5.348247 2.887448 2.887484 2.924301 5.803398 0.000000 2.820124 5.964882 3.445060 3.445376 6.427683 6.426455 4.213784 1.343451 7.120836 0.000000 5.964875 2.820118 6.427790 6.426334 3.445091 3.445337 4.213780 7.120838 1.343452 8.426349 0.000000 2.511023 2.510943 3.042777 3.818691 3.042119 3.818722 1.100002 3.057154 3.057729 4.345604 4.346104 0.000000 2.510908 2.510990 3.818715 3.042531 3.818686 3.043193 1.100007 3.056960 3.056372 4.345539 4.345030 1.877779 0.000000 2.560354 4.745039 3.589064 3.588863 5.467050 5.466723 2.784706 1.094972 5.426727 2.192631 6.769514 2.722984 2.722651 0.000000 4.745027 2.560347 5.467818 5.465931 3.589000 3.588917 2.784697 5.426724 1.094971 6.769510 2.192631 2.723873 2.721745 4.867904 0.000000 3.854467 6.884243 4.458547 4.458794 7.386175 7.385204 5.038040 2.122330 7.880060 1.096676 9.209946 5.058828 5.058733 2.573062 7.411353 0.000000 2.946094 6.223393 3.298940 3.299572 6.551106 6.549450 4.682390 2.139310 7.600627 1.095832 8.856368 4.922910 4.922957 3.157198 7.388247 1.871704 0.000000 6.884234 3.854461 7.386588 7.384773 4.458563 4.458770 5.038034 7.880059 2.122331 9.209943 1.096676 5.059474 5.058072 7.411354 2.573061 9.923679 9.719153 0.000000 6.223389 2.946090 6.550767 6.549781 3.299030 3.299477 4.682388 7.600632 2.139310 8.856371 1.095831 4.923202 4.922659 7.388254 3.157196 9.719157 9.165825 1.871704 0.000000 1.7765109 0.4110642 0.4032915 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= 140 140 140 140 140 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4095 NPrTT= 19954 LenC2= 3679 LenP2D= 11652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 4.09D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1290.22378475913 -1289.70671276022 0.517071998911 -1290.74596842480 -1.039255664577 -1290.69640181039 0.049566614410 -1290.92073961318 -0.224337802788 -1291.01374167237 -0.093002059188 -1291.01645231575 -0.002710643384 -1291.01794409849 -0.001491782737 -1291.01796591805 -0.000021819567 -1291.01796803210 -0.000002114049 -1291.01796921834 -0.000001186237 -1291.01788969526 0.000079523081 -1291.01788973765 -0.000000042395 -1291.01788983344 -0.000000095782 -1291.01788995955 -0.000000126116 -1291.01788996581 -0.000000006263 -1291.01788996689 -0.000000001075 -1291.01788996695 -0.000000000062 -1291.01788996698 -0.000000000028 -1291.01788996699 -0.000000000012 -1291.01788997 20 1.289917167548e+03 -4.881526785705e+03 1.385107203236e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 402653184 MDV= 351025620 LenX= 351025620 LenY= 351005015 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.21184494e-04 -3.56550809e+00 3.07038889e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 0.015290580 -0.102981821 0.001051376 -0.015329055 -0.102955093 0.001017498 -0.010393645 0.094474308 0.159208736 -0.010218926 0.091658737 -0.161040662 0.010434313 0.094443310 0.159248771 0.010186490 0.091699402 -0.161009439 -0.000032261 -0.064206705 0.000669300 -0.036579529 -0.044596160 0.000431878 0.036796276 -0.044608152 0.000406368 -0.012561221 -0.001909035 0.000008283 0.012387264 -0.002000037 -0.000001527 0.000002592 -0.002173592 0.004248651 0.000002298 -0.002319965 -0.004272864 0.006122652 -0.006122600 0.000064601 -0.006134839 -0.006117853 0.000058196 -0.006214255 -0.003485246 0.000017679 -0.002741210 0.007312145 -0.000064238 0.006210194 -0.003488184 0.000021120 0.002772283 0.007376542 -0.000063728 0.161040662 0.054749148 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1291.16453602262 -1291.16453652318 -0.000000500559 -1291.16448594200 0.000050581182 -1291.16458687205 -0.000100930054 -1291.16458941616 -0.000002544105 -1291.16466375977 -0.000074343618 -1291.16466390919 -0.000000149415 -1291.16466373423 0.000000174960 -1291.16466394641 -0.000000212185 -1291.16466397695 -0.000000030532 -1291.16466397881 -0.000000001864 -1291.16466397893 -0.000000000119 -1291.16466397897 -0.000000000035 -1291.16466397897 -0.000000000006 -1291.16466397896 0.000000000014 -1291.16466398 15 1.286903847183e+03 -4.723346458683e+03 1.308728805182e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 402653184 MDV= 351025620 LenX= 351025620 LenY= 351005015 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= 10153 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.311276 -88.311276 -18.774928 -18.774926 -18.774925 -18.774922 -9.994198 -9.979330 -9.979330 -9.960263 -9.960260 -7.902982 -7.902978 -5.922459 -5.922457 -5.921316 -5.921313 -5.920215 -5.920190 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191.53479 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.31128 -88.31128 -18.77493 -18.77493 -18.77492 -18.77492 -9.99420 -9.97933 -9.97933 -9.96026 -9.96026 -7.90298 -7.90298 -5.92246 -5.92246 -5.92132 -5.92131 -5.92022 -5.92019 -0.98485 -0.97838 -0.88919 -0.88771 -0.77038 -0.76249 -0.73795 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-0.192496 -0.192497 -0.425162 -0.425162 0.296049 0.295954 0.252587 0.252588 0.246652 0.268670 0.246652 0.268670 0.00000 -7.67321879e-05 -3.87544499e+00 3.31397684e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0002 -9.8504 0.0842 9.8508 -52.6745 -80.8943 -97.4776 -0.0009 -0.0122 -0.1420 24.3410 -3.8789 -20.4621 -0.0009 -0.0122 -0.1420 -0.0060 -39.2738 0.5757 0.0004 -53.3164 0.4127 -0.0023 -20.7803 -0.0175 0.0181 -2068.6400 -462.0375 -394.4269 0.0068 -0.1773 0.0207 -0.2067 -0.1476 0.7284 -510.2365 -646.6556 -161.2854 -1.1694 -0.0427 0.0093 0 -1291.164664 5.634E-9 2.723E-4 18.0969352,-2.8838506,-15.2130846,-0.0006673,-0.0090512,-0.1055969 C01 [X(C5H8O4S2)] -0.0000767 -3.875445 0.0331398 @ 0.000004623 0.001077007 -0.000007592 -0.000005749 0.001077976 -0.000008698 0.000010737 -0.000239290 -0.000507057 0.000012284 -0.000236535 0.000506014 -0.000010839 -0.000241883 -0.000504891 -0.000012195 -0.000234067 0.000508387 0.000000151 0.000340043 -0.000001000 0.000082004 -0.000277549 0.000004457 -0.000080478 -0.000278276 0.000002399 -0.000147060 -0.000055099 0.000002492 0.000146409 -0.000055592 0.000002218 0.000000418 -0.000252880 -0.000047053 -0.000000448 -0.000251488 0.000051088 -0.000229137 -0.000194649 -0.000001073 0.000229166 -0.000194715 -0.000000053 0.000001270 -0.000021424 0.000000260 -0.000029704 0.000029763 -0.000000007 -0.000001287 -0.000021406 0.000000329 0.000029834 0.000030064 -0.000000222 188.1810999999999 AuxInfo=1/0/N:10,11,8,9,7,3,4,5,6,1,2/E:(1,2)(3,4)(6,7,8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,6.1,7.1,8.1,9.1/rA:19SSO1O1O1O1CC3C3C3C3HHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s1;s2;s8;s9;s7;s7;s8;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000076764 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H8O4S2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.1810999999999 0 1 AuxInfo=1/0/N:10,11,8,9,7,3,4,5,6,1,2/E:(1,2)(3,4)(6,7,8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,6.1,7.1,8.1,9.1/rA:19SSO1O1O1O1CC3C3C3C3HHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s1;s2;s8;s9;s7;s7;s8;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27101.inp" -scrdir="/scratch/" chk=000076764-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 000076764 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 32 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 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 (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| 0.001078 0.000272 0.011206 0.005158 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.948651e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 836.5491313223 142 320 142 51 51 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.1810999999999 AuxInfo=1/0/N:10,11,8,9,7,3,4,5,6,1,2/E:(1,2)(3,4)(6,7,8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,6.1,7.1,8.1,9.1/rA:19SSO1O1O1O1CC3C3C3C3HHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s1;s2;s8;s9;s7;s7;s8;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.278608 0.000000 1.626972 3.755237 0.000000 1.626954 3.754997 2.835662 0.000000 3.756001 1.626975 3.494664 4.500689 0.000000 3.754236 1.626952 4.498355 3.492388 2.835662 0.000000 1.963624 1.963627 2.926601 2.926470 2.926537 2.926541 0.000000 1.917923 4.765031 2.887469 2.887473 5.349481 5.348527 2.924306 0.000000 4.765022 1.917915 5.349740 5.348246 2.887448 2.887484 2.924301 5.803397 0.000000 2.820124 5.964882 3.445060 3.445376 6.427684 6.426455 4.213784 1.343452 7.120836 0.000000 5.964875 2.820118 6.427789 6.426334 3.445091 3.445337 4.213780 7.120837 1.343453 8.426349 0.000000 2.511023 2.510943 3.042777 3.818691 3.042120 3.818722 1.100002 3.057153 3.057728 4.345605 4.346103 0.000000 2.510908 2.510990 3.818715 3.042532 3.818687 3.043194 1.100007 3.056959 3.056372 4.345539 4.345030 1.877779 0.000000 2.560354 4.745040 3.589064 3.588863 5.467051 5.466724 2.784706 1.094971 5.426727 2.192632 6.769514 2.722984 2.722651 0.000000 4.745027 2.560347 5.467817 5.465931 3.589000 3.588917 2.784697 5.426723 1.094971 6.769510 2.192631 2.723872 2.721744 4.867904 0.000000 3.854466 6.884243 4.458547 4.458793 7.386175 7.385204 5.038039 2.122330 7.880059 1.096676 9.209945 5.058827 5.058733 2.573061 7.411352 0.000000 2.946094 6.223394 3.298940 3.299572 6.551107 6.549451 4.682389 2.139310 7.600627 1.095831 8.856368 4.922911 4.922957 3.157198 7.388247 1.871704 0.000000 6.884234 3.854460 7.386587 7.384773 4.458563 4.458769 5.038034 7.880058 2.122331 9.209943 1.096676 5.059474 5.058072 7.411354 2.573061 9.923678 9.719152 0.000000 6.223390 2.946090 6.550767 6.549781 3.299031 3.299477 4.682388 7.600632 2.139310 8.856371 1.095831 4.923202 4.922660 7.388255 3.157196 9.719157 9.165825 1.871703 0.000000 C5H8O4S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.1810999999999 AuxInfo=1/0/N:10,11,8,9,7,3,4,5,6,1,2/E:(1,2)(3,4)(6,7,8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,6.1,7.1,8.1,9.1/rA:19SSO1O1O1O1CC3C3C3C3HHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s1;s2;s8;s9;s7;s7;s8;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 1.7765110 0.4110641 0.4032915 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= 4095 NPrTT= 19954 LenC2= 3679 LenP2D= 11652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 4.09D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1290.25491600875 -1288.33955238676 1.915363621984 -1290.17107296294 -1.831520576178 -1291.01350113042 -0.842428167482 -1291.12119338921 -0.107692258783 -1291.15668589287 -0.035492503664 -1291.16379792194 -0.007112029068 -1291.16407883298 -0.000280911042 -1291.16457052185 -0.000491688868 -1291.16458329464 -0.000012772794 -1291.16458796021 -0.000004665568 -1291.16458920892 -0.000001248715 -1291.16466365421 -0.000074445282 -1291.16466385608 -0.000000201874 -1291.16466379355 0.000000062530 -1291.16466386248 -0.000000068926 -1291.16466386705 -0.000000004575 -1291.16466386761 -0.000000000560 -1291.16466386773 -0.000000000117 -1291.16466386770 0.000000000030 -1291.16466386774 -0.000000000043 -1291.16466386773 0.000000000015 -1291.16466387 22 1.286903846851e+03 -4.723346439106e+03 1.308728797065e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089829. IVT= 81016 IEndB= 81016 NGot= 402653184 MDV= 351025388 LenX= 351025388 LenY= 351004783 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= 10153 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53014663. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 7.73D-15 1.67D-09 XBig12= 3.41D+02 9.77D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.73D-15 1.67D-09 XBig12= 3.23D+02 3.71D+00. 57 vectors produced by pass 2 Test12= 7.73D-15 1.67D-09 XBig12= 1.39D+00 2.57D-01. 57 vectors produced by pass 3 Test12= 7.73D-15 1.67D-09 XBig12= 9.37D-04 5.48D-03. 52 vectors produced by pass 4 Test12= 7.73D-15 1.67D-09 XBig12= 2.46D-07 8.48D-05. 9 vectors produced by pass 5 Test12= 7.73D-15 1.67D-09 XBig12= 7.29D-12 4.26D-07. 3 vectors produced by pass 6 Test12= 7.73D-15 1.67D-09 XBig12= 1.43D-15 7.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 292 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.044 0.000 99.674 0.007 0.000 88.969 293.276 -0.001 236.939 -0.009 0.036 294.030 (Enter /mnt/data/applications/G09/g09/l716.exe) PT501.300S 2017-06-10T02:31:21.000+02:00 -88.31128 -88.31128 -18.77493 -18.77493 -18.77492 -18.77492 -9.99420 -9.97933 -9.97933 -9.96026 -9.96026 -7.90298 -7.90298 -5.92246 -5.92246 -5.92132 -5.92131 -5.92021 -5.92019 -0.98485 -0.97838 -0.88919 -0.88771 -0.77038 -0.76249 -0.73795 -0.67006 -0.61699 -0.55833 -0.55675 -0.49554 -0.49466 -0.47156 -0.45124 -0.44900 -0.42820 -0.42721 -0.40816 -0.39690 -0.39392 -0.39117 -0.30759 -0.30717 -0.26446 -0.25754 -0.25440 -0.25346 -0.24363 -0.24250 -0.24222 -0.23914 -0.10663 -0.10097 -0.09980 -0.09681 -0.06598 -0.05436 -0.03930 0.00003 0.01827 0.02707 0.05729 0.07772 0.08153 0.09510 0.09994 0.14308 0.16690 0.16759 0.20104 0.20189 0.23440 0.24514 0.25514 0.25865 0.26065 0.26465 0.26550 0.32157 0.32688 0.35393 0.35845 0.36683 0.39869 0.42627 0.48019 0.49350 0.50400 0.51056 0.51521 0.52412 0.58439 0.61060 0.62937 0.62963 0.66470 0.68200 0.68946 0.71987 0.73582 0.74182 0.74493 0.75766 0.76151 0.77416 0.80874 0.86274 0.87112 0.88334 0.90624 0.93812 1.03776 1.03800 1.05820 1.07663 1.13655 1.14441 1.23316 1.26242 1.27729 1.35889 1.42210 1.46712 5.00843 5.04337 5.05878 5.08038 5.08809 5.22639 7.29955 7.30594 22.29864 22.30717 22.47562 22.61947 22.62088 41.37671 41.40132 41.40765 41.42598 191.52611 191.53479 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S O O O O C C C C C H H H H H H H H 0.931023 0.931023 -0.509510 -0.509474 -0.509525 -0.509459 -0.716579 -0.192496 -0.192497 -0.425163 -0.425162 0.296049 0.295953 0.252587 0.252588 0.246652 0.268670 0.246652 0.268670 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S S O O O O C C C C C 0.931023 0.931023 -0.509510 -0.509474 -0.509525 -0.509459 -0.124577 0.060091 0.060091 0.090159 0.090160 0.00000 3.50236395e-06 3.87558620e+00 -2.24356433e-03 1.84044057e+02 -1.40570445e-04 9.96741741e+01 7.33777947e-03 -1.79319467e-04 8.89688220e+01 -123.5395 -118.8827 -31.2864 -4.1572 -2.4403 -0.0011 0.0008 0.0021 7.0359 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -123.5387 -118.8825 -31.2781 55.1732 68.0133 121.0782 134.7009 153.6876 207.0408 213.7077 215.9721 247.3254 249.7295 323.9066 328.3199 414.0691 425.4282 503.4969 528.8271 547.0784 547.3745 555.3498 572.7268 781.5521 792.3830 818.3868 890.7131 892.5558 916.4621 967.9621 968.6564 973.6771 976.8856 977.6218 1090.4725 1143.4225 1203.7879 1211.3147 1297.4036 1393.6495 1393.6894 1610.6254 1610.8798 3054.1930 3097.7600 3097.7657 3162.4570 3162.7415 3189.5143 3207.4722 3207.4856 1.9855 1.9663 9.9204 5.1013 4.9281 6.0376 8.3543 11.3125 3.8532 5.6841 3.5747 4.5865 2.3308 10.0307 9.6644 4.9773 3.9283 4.8136 14.2419 1.9524 1.8956 6.6996 5.5997 1.7446 15.6214 12.2303 1.1164 1.1007 5.1636 1.2280 2.7063 1.2768 1.2786 1.9013 1.1788 1.2051 1.2631 1.2293 1.0800 1.1715 1.1713 4.4211 4.4239 1.0481 1.0589 1.0589 1.1021 1.1024 1.1183 1.1147 1.1147 0.0179 0.0164 0.0057 0.0091 0.0134 0.0521 0.0893 0.1574 0.0973 0.1530 0.0982 0.1653 0.0856 0.6200 0.6138 0.5028 0.4189 0.7190 2.3466 0.3443 0.3346 1.2174 1.0822 0.6279 5.7788 4.8262 0.5218 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