Gaussian 09 GINC-KIMIK2072 CBGUSER 000210811 EM64L-G09RevD.01 20-Nov-2017 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 220.24939999999992 0 1 AuxInfo=1/0/N:11,9,10,12,8,7,4,5,6,3,1,2/E:(8,9)/CRV:1.3,3.3,4.3,6.2,8.1,9.1/rA:18SSSOO1O1N2NCC3C3C3HHHHHH/rB:s1;;s2;s2;s2;;;s1;s7s9;s3s10;s3s7s8;s9;s9;s11;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23593.inp" -scrdir="/scratch/" chk=000210811.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 000210811 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 32 32 16 16 16 14 14 12 12 12 12 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 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 (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 2 2 2 3 3 4 7 7 8 8 8 9 9 9 10 11 2 9 4 5 6 11 12 18 10 12 12 16 17 10 13 14 11 15 2.0582 1.8231 1.6772 1.4223 1.4244 1.7371 1.7914 0.9733 1.4182 1.3308 1.3823 1.0163 1.0109 1.4829 1.1147 1.1179 1.3665 1.0821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 4 4 5 11 2 10 12 12 16 1 1 1 10 10 13 7 7 9 3 3 10 3 3 7 1 2 2 2 2 2 2 3 4 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 9 4 5 6 5 6 6 12 18 12 16 17 17 10 13 14 13 14 14 9 11 11 10 15 15 7 8 8 102.8608 99.128 108.9904 109.4065 106.4925 105.0324 124.6533 89.8939 116.8529 110.9277 116.4788 117.6832 113.6978 108.122 112.0517 107.1093 112.0331 111.6092 105.8359 116.7927 116.0156 127.1916 110.2606 121.4965 128.2296 112.8942 120.3833 126.4607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 2 2 2 1 5 6 12 12 11 11 12 12 10 10 16 16 17 17 1 1 13 13 14 14 7 7 9 9 1 1 1 1 1 1 2 2 2 3 3 3 3 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 2 2 2 9 9 9 4 4 4 11 11 12 12 10 10 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 4 5 6 10 13 14 18 18 18 10 15 7 8 9 11 3 8 3 7 3 7 7 11 7 11 7 11 3 15 3 15 -79.5133 31.5486 170.9069 101.4474 -22.5012 -138.1431 -125.0883 121.8764 -12.0339 -0.4066 178.3692 -0.1451 174.3476 178.9137 -0.9968 0.6354 -173.456 173.6796 -12.6317 33.47 -152.8413 112.2565 -67.8445 -123.7838 56.1153 -5.2978 174.6013 0.8756 -177.7955 -179.0242 2.3047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 87 108 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 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 22422 LenC2= 4078 LenP2D= 12922. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.67D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00270 0.00627 0.01001 0.01104 0.01298 0.01581 0.01746 0.01804 0.02306 0.02571 0.04796 0.06017 0.06926 0.07064 0.11500 0.13612 0.14036 0.14754 0.15808 0.16001 0.16042 0.16362 0.17385 0.20210 0.21594 0.23225 0.24223 0.24710 0.24989 0.25192 0.25943 0.27307 0.28414 0.30965 0.31965 0.32356 0.32854 0.35654 0.38341 0.42094 0.45062 0.45887 0.49200 0.50589 0.52503 0.57682 0.59262 1.08206 RFO step: Lambda=-2.04162834D-07. 1 2 3 0.00145761 0.00000159 0.00000000 0.00000130 0.00000032 0.00000032 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 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 4.61062 3.61372 3.49542 3.05337 3.05121 3.40808 3.50513 1.89561 2.66122 2.50443 2.59569 1.92337 1.91858 2.81880 2.08566 2.08584 2.61570 2.05529 1.63623 1.80644 1.87786 1.94304 1.82165 1.86412 2.12150 1.51165 1.85811 1.94677 2.06129 2.13098 2.09048 1.98650 1.84895 1.79684 1.96016 1.95191 1.90975 2.07548 2.03087 2.17681 1.93758 2.10179 2.24353 1.99789 2.10286 2.18240 -1.73326 0.18866 2.55342 1.58195 -0.58031 -2.58509 -1.87243 2.44754 0.18003 -0.00283 3.11526 0.00389 3.13733 -3.13445 0.00152 -0.00380 -3.13681 3.13834 -0.01231 0.02833 -3.12233 1.41280 -1.72266 -2.76957 0.37816 -0.61450 2.53323 0.00150 -3.11418 3.13710 0.02142 -0.00003 -0.00001 -0.00005 0.00009 -0.00002 0.00004 -0.00004 0.00001 -0.00003 0.00000 -0.00004 -0.00002 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00008 0.00000 0.00003 -0.00010 0.00003 -0.00001 0.00004 0.00000 -0.00004 -0.00001 -0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00003 0.00004 0.00000 -0.00003 0.00000 0.00003 -0.00003 -0.00003 0.00004 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00004 0.00000 -0.00002 0.00001 0.00006 0.00001 -0.00006 0.00001 -0.00003 -0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00004 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00001 0.00004 -0.00003 -0.00024 0.00057 0.00008 0.00001 0.00014 -0.00009 0.00000 -0.00012 0.00000 -0.00008 -0.00004 -0.00006 -0.00007 -0.00001 0.00013 -0.00001 0.00001 -0.00005 0.00007 0.00018 -0.00050 -0.00002 0.00007 0.00020 -0.00001 -0.00024 -0.00001 -0.00013 -0.00006 0.00017 0.00016 0.00006 0.00008 0.00041 -0.00008 -0.00068 0.00002 0.00007 -0.00008 -0.00008 0.00019 -0.00016 0.00003 -0.00006 0.00003 0.00164 0.00172 0.00174 -0.00060 -0.00127 -0.00057 -0.00166 -0.00188 -0.00216 0.00050 -0.00155 -0.00048 -0.00031 -0.00086 0.00009 0.00033 0.00014 -0.00292 -0.00272 -0.00218 -0.00198 0.00052 -0.00052 0.00102 -0.00002 0.00037 -0.00066 -0.00046 0.00180 0.00055 0.00281 -0.00052 0.00024 -0.00016 0.00001 -0.00003 0.00005 -0.00002 0.00005 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00003 -0.00005 -0.00005 0.00001 0.00001 -0.00007 0.00003 0.00020 -0.00041 0.00028 -0.00031 0.00022 0.00000 -0.00021 -0.00005 0.00002 0.00001 0.00002 -0.00001 -0.00005 -0.00005 -0.00003 0.00001 0.00014 0.00001 0.00005 -0.00006 -0.00005 0.00003 0.00002 0.00005 0.00001 -0.00006 -0.00002 0.00038 0.00051 -0.00034 -0.00026 -0.00037 0.00152 0.00119 0.00094 0.00006 0.00005 -0.00016 0.00013 -0.00016 -0.00017 0.00021 -0.00010 0.00049 0.00082 -0.00142 -0.00109 -0.00038 -0.00037 -0.00048 -0.00047 -0.00032 -0.00031 0.00004 0.00006 0.00003 0.00005 -0.00055 0.00000 0.00042 0.00008 -0.00002 0.00019 -0.00011 0.00005 -0.00011 -0.00002 -0.00008 -0.00004 -0.00007 -0.00004 -0.00006 0.00008 0.00000 0.00002 -0.00012 0.00010 0.00039 -0.00091 0.00026 -0.00024 0.00042 -0.00001 -0.00045 -0.00006 -0.00011 -0.00004 0.00018 0.00015 0.00001 0.00003 0.00038 -0.00008 -0.00054 0.00003 0.00012 -0.00014 -0.00013 0.00022 -0.00014 0.00007 -0.00004 -0.00002 0.00163 0.00211 0.00225 -0.00095 -0.00153 -0.00094 -0.00013 -0.00069 -0.00122 0.00056 -0.00151 -0.00065 -0.00017 -0.00102 -0.00008 0.00054 0.00004 -0.00242 -0.00190 -0.00360 -0.00307 0.00014 -0.00089 0.00054 -0.00049 0.00005 -0.00098 -0.00042 0.00185 0.00058 0.00285 4.61008 3.61372 3.49583 3.05345 3.05118 3.40827 3.50502 1.89566 2.66111 2.50441 2.59561 1.92333 1.91851 2.81875 2.08560 2.08592 2.61571 2.05531 1.63611 1.80654 1.87825 1.94213 1.82192 1.86388 2.12192 1.51165 1.85766 1.94671 2.06118 2.13094 2.09067 1.98665 1.84896 1.79687 1.96053 1.95183 1.90921 2.07551 2.03100 2.17667 1.93745 2.10201 2.24339 1.99796 2.10281 2.18238 -1.73163 0.19077 2.55567 1.58101 -0.58183 -2.58603 -1.87256 2.44685 0.17882 -0.00227 3.11376 0.00324 3.13716 -3.13547 0.00144 -0.00326 -3.13677 3.13592 -0.01421 0.02473 -3.12540 1.41294 -1.72355 -2.76903 0.37767 -0.61444 2.53226 0.00108 -3.11233 3.13768 0.02428 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000030 0.004828 0.001458 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.472519e-07 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 2 2 2 3 3 4 7 7 8 8 8 9 9 9 10 11 2 9 4 5 6 11 12 18 10 12 12 16 17 10 13 14 11 15 2.4398 1.9123 1.8497 1.6158 1.6146 1.8035 1.8548 1.0031 1.4083 1.3253 1.3736 1.0178 1.0153 1.4916 1.1037 1.1038 1.3842 1.0876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 1 1 1 4 4 5 11 2 10 12 12 16 1 1 1 10 10 13 7 7 9 3 3 10 3 3 7 1 2 2 2 2 2 2 3 4 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 9 4 5 6 5 6 6 12 18 12 16 17 17 10 13 14 13 14 14 9 11 11 10 15 15 7 8 8 93.7492 103.5014 107.5936 111.3281 104.373 106.8065 121.5531 86.6113 106.462 111.5417 118.1033 122.0963 119.7758 113.8181 105.9371 102.9514 112.3086 111.8363 109.4207 118.9164 116.3605 124.7223 111.0152 120.4239 128.5446 114.4709 120.4847 125.0426 -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|-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 9 9 9 2 2 2 1 5 6 12 12 11 11 12 12 10 10 16 16 17 17 1 1 13 13 14 14 7 7 9 1 1 1 1 1 1 2 2 2 3 3 3 3 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 2 2 2 9 9 9 4 4 4 11 11 12 12 10 10 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 4 5 6 10 13 14 18 18 18 10 15 7 8 9 11 3 8 3 7 3 7 7 11 7 11 7 11 3 15 3 -99.3085 10.8093 146.3 90.6392 -33.2491 -148.1147 -107.2822 140.2338 10.3152 -0.1621 178.4914 0.2229 179.7558 -179.5908 0.0869 -0.2178 -179.7261 179.8138 -0.7055 1.6232 -178.8961 80.9477 -98.701 -158.6845 21.6669 -35.208 145.1434 0.086 -178.4294 179.7427 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.24939999999992 AuxInfo=1/0/N:11,9,10,12,8,7,4,5,6,3,1,2/E:(8,9)/CRV:1.3,3.3,4.3,6.2,8.1,9.1/rA:18SSSOO1O1N2NCC3C3C3HHHHHH/rB:s1;;s2;s2;s2;;;s1;s7s9;s3s10;s3s7s8;s9;s9;s11;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.058172 0.000000 4.822832 5.569367 0.000000 2.853828 1.677204 4.596671 0.000000 2.857301 1.422297 5.905206 2.488046 0.000000 2.865844 1.424372 6.689445 2.465984 2.521038 0.000000 3.673966 5.150005 2.614387 4.983901 5.374344 6.316924 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-0.02531 -0.06743 0.04680 -0.01339 -0.01468 0.06683 0.01619 -0.03932 -0.06480 -0.11558 0.11354 -0.05304 0.05449 0.14279 -0.05027 -0.31983 -0.08325 0.22236 -0.13117 -0.04434 0.32234 -0.22253 0.35733 -0.06844 0.32010 -0.65316 -0.16222 -0.06281 -0.53055 -0.43684 0.13745 0.26533 0.52666 0.04555 0.22098 -0.27257 -0.09157 0.12071 0.05352 0.11001 0.33455 0.00059 -0.00661 -0.00834 0.00351 -0.00413 -0.00374 0.00727 0.00533 0.00865 0.00994 -0.00809 -0.00854 0.00117 -0.00101 0.00248 0.00242 -0.00023 -0.00215 -0.00771 -0.00177 -0.01599 0.00182 -0.00165 -0.00162 0.00015 0.00001 0.00004 0.00117 -0.00015 0.00000 0.00001 0.00005 0.00002 -0.00021 -0.00003 -0.00007 0.00220 0.00022 0.00051 -0.00053 0.00083 0.00025 -0.00058 -0.00014 0.00024 0.00003 0.00011 -0.00005 -0.00695 -0.00270 0.00966 -0.00136 0.00164 -0.02529 -0.00248 0.03769 -0.04690 0.06786 0.00448 -0.02439 -0.02137 0.01779 0.00400 -0.00446 -0.00942 0.00019 -0.05805 -0.03312 0.04398 -0.01436 -0.01183 0.00442 0.00305 -0.00262 -0.01469 0.02372 -0.00782 -0.01777 0.00602 0.01722 0.00341 -0.00467 0.17487 0.11584 -0.25559 0.03586 0.04098 -0.36868 -0.13963 0.23781 1.45125 -0.33602 -0.27049 0.01375 -0.25809 -0.03789 -0.16159 -0.03036 0.03875 -0.03992 0.05521 -0.06399 -0.13152 -0.09099 0.10620 -0.02655 0.02952 0.00555 0.13848 -0.02641 -0.14402 -0.11283 -0.11497 -0.18806 0.23272 -0.08168 -0.15030 -0.09111 0.01509 -0.05004 0.05634 -0.09994 -0.12379 0.05502 -0.06526 0.06679 -0.03084 0.03311 0.32159 -0.13223 -0.20002 -0.05586 -0.04920 0.17248 -0.02643 -0.33105 0.86514 -0.53636 -0.17491 -0.92153 1.36329 -0.06945 0.01603 0.15798 -0.07516 0.10798 0.08892 0.14223 0.15103 0.27851 -0.04390 -0.09658 0.11497 0.07434 0.12879 0.04807 -0.00882 -0.10781 0.01643 -0.01364 0.01447 0.02452 -0.04433 0.00986 0.05779 -0.15751 0.02500 -0.04199 0.00535 -0.00189 0.00816 -0.00250 -0.00068 -0.00237 -0.05855 0.00365 -0.01761 -0.03191 0.00609 -0.00840 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74114 1.22720 0.97900 1.00669 1.10668 0.83501 1.79369 1.79496 1.80719 0.21090 0.21112 0.20882 0.64697 0.65724 0.82155 0.43290 0.53439 0.77010 0.74097 1.22749 0.97503 1.00751 1.16472 0.44339 1.80046 1.80036 1.79865 0.20783 0.20771 0.20832 0.75210 0.75529 0.73169 0.44849 0.37712 0.37697 0.74104 1.22736 0.97732 1.00790 1.09245 0.81216 1.79362 1.80198 1.80167 0.21071 0.20991 0.20953 0.64903 0.75037 0.75158 0.34540 0.68538 0.62481 1.13233 0.85950 0.93540 0.93383 1.18367 1.28320 0.99763 0.50860 0.53224 0.26351 1.13255 0.85899 0.96488 1.00350 1.22323 1.09525 1.09231 0.43707 0.33832 0.33807 1.13255 0.85897 0.96491 1.00102 1.05663 1.17005 1.18554 0.30038 0.41706 0.42830 1.15974 0.83038 0.88326 0.73546 0.90464 0.98905 1.03615 -0.02041 0.30525 0.24319 1.15913 0.83127 0.82919 0.73129 0.97177 1.14257 1.02449 0.19975 0.43460 0.20524 1.17424 0.81413 0.71323 0.88476 0.85234 0.93007 0.90880 0.12341 0.26438 0.19096 1.17438 0.81416 0.76592 0.23949 0.84624 0.85016 0.88794 -0.14825 0.11912 -0.01715 1.17427 0.81413 0.74496 0.70190 0.88628 0.89497 0.88491 0.18255 0.25692 0.14872 1.17443 0.81423 0.77498 0.43050 0.87061 0.83454 0.85312 0.03260 0.21729 0.23313 0.49273 0.17899 0.49485 0.18225 0.50040 0.16062 0.49162 0.18364 0.49884 0.18833 0.47039 0.11661 4.1207 -0.6904 2.2067 4.7251 -87.6620 -95.5744 -86.1673 -10.1553 -1.7801 3.4628 2.1393 -5.7731 3.6339 -10.1553 -1.7801 3.4628 215.1531 29.2795 -10.4482 32.5976 -18.2800 36.4790 7.1143 11.8567 -3.9544 -15.3341 -3485.0704 -436.7114 -492.0151 -314.2692 -78.0156 -26.8315 -87.0688 -187.1084 -73.9310 -682.2456 -649.0617 -158.0545 6.3227 -62.2837 -19.0960 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.24939999999992 AuxInfo=1/0/N:9,11,10,12,8,7,1,3;4,5,6,2/E:;(2,3)/CRV:2.3,3.3,4.3,6.2,7.1;2.1,3.1,4.3/rA:18S1S3SOO1O1N2NCC3C3C3HHHHHH/rB:;;s2;s2;s2;;;s1;s7s9;s3s10;s3s7s8;s9;s9;s11;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.439838 0.000000 5.195906 5.557245 0.000000 3.388429 1.849695 5.020129 0.000000 3.308582 1.615776 5.145658 2.741513 0.000000 3.380154 1.614629 7.151127 2.784865 2.819246 0.000000 3.545910 5.039752 2.689483 5.131175 5.031170 6.501653 0.000000 5.753352 7.095270 2.812853 6.710563 7.083153 8.577923 2.394489 0.000000 1.912298 3.196851 4.094266 4.119075 3.092277 4.540355 2.497923 4.877557 0.000000 2.861072 3.874924 2.637974 4.161070 3.658309 5.408633 1.408257 3.584562 1.491643 0.000000 3.778049 3.976763 1.803479 3.890865 3.442424 5.591053 2.372791 3.857811 2.548140 1.384171 0.000000 4.659881 5.827096 1.854837 5.554852 5.723607 7.353671 1.325286 1.373578 3.645200 2.260560 2.509481 0.000000 2.456430 2.893466 4.474067 4.080011 2.332814 4.204889 3.409292 5.715033 1.103682 2.166326 2.731748 4.410820 0.000000 2.412748 4.112266 4.742943 5.156036 4.032947 5.283478 2.679179 5.016244 1.103778 2.160586 3.390659 3.949714 1.801822 0.000000 4.050163 3.591770 2.534167 3.542291 2.743484 5.172232 3.417989 4.908684 2.935705 2.230466 1.087611 3.580226 2.713441 3.890690 0.000000 5.836936 7.471464 3.746685 7.213530 7.577943 8.880804 2.620714 1.017806 5.080960 3.985866 4.543036 2.059070 6.019077 5.030362 5.624727 0.000000 6.614585 7.764193 2.948157 7.200446 7.696102 9.269361 3.306578 1.015269 5.734261 4.354439 4.359643 2.097489 6.500887 5.950291 5.335221 1.758703 0.000000 3.901172 2.340770 5.926134 1.003113 3.480879 2.674500 5.962120 7.482208 4.937554 5.072885 4.874960 6.395185 4.920247 5.920667 4.542129 7.938441 7.961042 0.000000 1.2601226 0.3160877 0.2856624 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= 152 152 152 152 152 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 22422 LenC2= 4054 LenP2D= 12680. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.76D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 150 150 150 150 150 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1683.68310852806 -1683.34574715820 0.337361369855 -1684.09523141464 -0.749484256437 -1684.19884769933 -0.103616284689 -1684.24613703320 -0.047289333873 -1684.27126319421 -0.025126161005 -1684.27294509287 -0.001681898666 -1684.27341315905 -0.000468066177 -1684.27349129901 -0.000078139963 -1684.27349459589 -0.000003296875 -1684.27349541265 -0.000000816764 -1684.27355960243 -0.000064189783 -1684.27355981346 -0.000000211024 -1684.27355960156 0.000000211895 -1684.27355987778 -0.000000276220 -1684.27355987990 -0.000000002115 -1684.27355988027 -0.000000000373 -1684.27355988039 -0.000000000122 -1684.27355988037 0.000000000020 -1684.27355988038 -0.000000000011 -1684.27355988 20 1.681155764610e+03 -6.117554482073e+03 1.686383598066e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016715. IVT= 93466 IEndB= 93466 NGot= 402653184 MDV= 327571338 LenX= 327571338 LenY= 327546561 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.62121912e+00 -2.71631940e-01 8.68194955e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 8 8 8 7 7 6 6 6 6 1 1 1 1 1 1 0.030952633 -0.081418815 -0.015313771 0.102110796 -0.023943691 0.049980190 0.021939775 0.016595009 0.033528592 0.039510012 0.035500601 0.038392734 -0.010576049 0.155178245 -0.151738053 -0.179750623 -0.101738637 0.069846905 0.000757276 -0.000114323 -0.001798390 -0.002301448 -0.008921089 0.000965300 0.010954116 0.014840770 -0.022007185 0.021535230 -0.008136960 -0.017769865 -0.014989513 0.006054699 -0.002991907 -0.004606170 -0.003164083 -0.012963679 -0.004740121 -0.006748257 0.005287011 -0.001560500 0.003049300 0.010568004 -0.002703278 0.000282362 0.002069173 -0.000948196 -0.000471989 -0.007263458 0.005896123 0.004327536 0.007545159 -0.011480061 -0.001170677 0.013663241 0.179750623 0.048150363 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1684.38697303779 -1684.38703502762 -0.000061989836 -1684.38700297049 0.000032057133 -1684.38703709746 -0.000034126969 -1684.38703864727 -0.000001549812 -1684.38723732867 -0.000198681402 -1684.38723516041 0.000002168265 -1684.38723756109 -0.000002400682 -1684.38723744337 0.000000117720 -1684.38723761873 -0.000000175356 -1684.38723763688 -0.000000018157 -1684.38723763741 -0.000000000525 -1684.38723763782 -0.000000000409 -1684.38723763786 -0.000000000039 -1684.38723763784 0.000000000018 -1684.38723763785 -0.000000000011 -1684.38723763786 -0.000000000012 -1684.38723764 17 1.679067464387e+03 -6.007302621460e+03 1.633272870438e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016715. IVT= 93466 IEndB= 93466 NGot= 402653184 MDV= 327571338 LenX= 327571338 LenY= 327546561 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= 12246 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 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 -88.328042 -88.130842 -88.127681 -18.820864 -18.812091 -18.810219 -14.044852 -14.006365 -10.013131 -9.956691 -9.955451 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0.841866 0.861104 0.897985 0.921447 0.944261 0.984637 1.013522 1.063408 1.097068 1.190788 1.257953 1.271977 1.317897 1.353082 1.419505 1.527583 4.966181 5.013226 5.020570 5.078852 5.094458 5.105330 5.110113 5.147814 5.186572 7.079077 7.303572 7.374432 22.359857 22.425479 22.581698 22.655162 31.432366 31.519631 41.322644 41.359175 41.421815 191.269675 191.530600 191.621192 121.098509 121.096432 121.096058 29.119029 29.118465 29.118483 22.046664 22.046321 15.957134 15.956072 15.956391 15.954482 18.407566 18.396095 18.392281 17.469191 17.476265 17.478961 17.455289 17.454532 17.462264 17.459620 17.471265 17.478065 2.616077 2.784394 2.886781 1.868698 1.924852 1.790463 2.174088 2.302673 2.647761 2.236777 1.703584 1.589727 2.199531 1.582104 1.497153 1.926874 2.591852 1.474705 1.349027 1.545520 2.255759 1.601176 1.663404 1.907059 2.277349 1.632047 2.189010 2.315864 2.311690 2.366550 1.777809 1.935680 1.969978 1.672283 2.977204 3.278745 1.909437 3.258018 2.040730 2.122172 2.636090 2.064030 1.702142 1.863691 1.843060 1.480300 1.207758 1.646130 1.334760 1.344889 1.470553 1.366798 1.302097 1.475974 1.513942 1.589688 1.677367 1.685043 1.881507 1.789328 2.100192 2.439510 2.247431 2.189864 2.811724 2.692488 2.435053 2.872490 2.703303 2.495714 2.381344 2.660835 2.580608 2.680432 2.719763 2.417715 2.688682 2.511781 2.521957 2.204012 2.457644 2.638454 2.604302 2.549001 2.653561 2.718834 2.664357 2.843209 2.718224 2.592079 2.805053 2.855939 3.015851 2.785679 3.213108 2.560015 2.942638 3.186911 2.906788 2.507775 2.817036 3.586097 3.105962 3.941359 3.756783 4.234825 4.016055 4.854375 13.814277 13.844813 13.887500 13.839217 13.857676 13.858639 13.870949 13.855595 13.872019 29.590757 29.676152 29.741998 57.403902 57.400764 57.398741 57.389519 80.072615 80.070225 105.862156 105.858326 105.853502 495.020121 495.121106 495.206371 1.679067464387D+03 PT2444.200S 2017-11-20T15:50:57.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S S S O O O N N C C C C H H H H H 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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 -88.32804 -88.13084 -88.12768 -18.82086 -18.81209 -18.81022 -14.04485 -14.00636 -10.01313 -9.95669 -9.95545 -9.93501 -7.91851 -7.72920 -7.72899 -5.93870 -5.93740 -5.93481 -5.75428 -5.75101 -5.74858 -5.74677 -5.73994 -5.73712 -1.02099 -0.93651 -0.92438 -0.91351 -0.84867 -0.74886 -0.73799 -0.68045 -0.64173 -0.59122 -0.56705 -0.53412 -0.49409 -0.49051 -0.46648 -0.45405 -0.43911 -0.42290 -0.39281 -0.38633 -0.38332 -0.37434 -0.35533 -0.33479 -0.29916 -0.29066 -0.28817 -0.28235 -0.27728 -0.27568 -0.25361 -0.24042 -0.23391 -0.19420 -0.18736 -0.10523 -0.06324 -0.05940 -0.03294 -0.02673 -0.00082 0.01956 0.03414 0.04307 0.06316 0.10526 0.11779 0.13248 0.14652 0.14980 0.19433 0.23154 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74120 1.22710 0.98055 1.00655 1.11099 0.88915 1.79615 1.78926 1.80479 0.21213 0.21393 0.21054 0.65523 0.55465 0.77166 0.61012 0.52952 0.79199 0.74115 1.22722 0.97887 1.00562 1.18398 0.56608 1.79645 1.79704 1.79452 0.20891 0.20930 0.21054 0.69223 0.69505 0.65117 0.36040 0.41045 0.47977 0.74107 1.22731 0.97812 1.00753 1.09599 0.82848 1.79486 1.79634 1.80380 0.21093 0.21079 0.20983 0.65905 0.67693 0.77013 0.45533 0.53832 0.74462 1.13268 0.85916 0.96831 0.96436 1.14293 1.27772 0.90982 0.45833 0.53861 0.29371 1.13289 0.85886 0.98586 1.01694 1.20019 0.91145 1.13731 0.47538 0.32419 0.44757 1.13291 0.85883 0.98791 1.01394 0.85032 1.18885 1.20585 0.28993 0.47540 0.49391 1.15970 0.83043 0.88131 0.72689 0.91106 1.06827 0.96489 -0.00264 0.29402 0.22163 1.15902 0.83143 0.81786 0.71477 0.99624 1.03377 1.13128 0.22642 0.25798 0.39363 1.17432 0.81413 0.71490 0.89818 0.87137 0.88995 0.89033 0.17386 0.24283 0.21435 1.17441 0.81420 0.76915 0.24257 0.84742 0.85940 0.86478 -0.15968 -0.00141 0.05825 1.17440 0.81414 0.74702 0.70251 0.84520 0.93168 0.82856 0.20141 0.21037 0.20767 1.17451 0.81420 0.77430 0.43617 0.86312 0.82911 0.83134 0.05293 0.20432 0.20216 0.49757 0.16956 0.50074 0.18518 0.50170 0.19584 0.48541 0.17546 0.49005 0.17748 0.47248 0.14433 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S S S O O O N N C C C C H H H H H H 0.104497 0.991252 0.250575 -0.545628 -0.490657 -0.497852 -0.055569 -0.562412 -0.884203 0.530915 -0.662950 -0.182163 0.332865 0.314079 0.302461 0.339132 0.332469 0.383189 0.00000 1.94995225e+00 -5.69834974e-01 5.04592215e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9563 -1.4484 1.2825 5.3205 -82.8089 -94.6496 -86.4971 -3.4788 -0.4405 -0.6839 5.1763 -6.6644 1.4881 -3.4788 -0.4405 -0.6839 226.0523 10.8611 -6.6870 28.4003 -24.8953 53.0038 -5.7230 -1.6737 -2.3979 1.7076 -3347.0488 -660.2782 -451.0681 -269.8517 37.4946 -103.7132 -92.2292 -96.2533 -105.5041 -700.7625 -601.3888 -202.9331 -48.2658 -21.3970 -15.6044 0 -1684.3872376 4.973E-9 3.684E-5 3.8484614,-4.954847,1.1063856,-2.586428,-0.327493,-0.5084703 C01 [X(C4H6N2O3S3)] 1.9499522 -0.569835 0.5045922 @ -0.000048827 -0.000021164 0.000008092 0.000016912 0.000025490 0.000053473 0.000035116 -0.000061040 0.000031222 -0.000003333 -0.000010685 -0.000033240 0.000016920 0.000066115 -0.000052207 0.000043017 -0.000065744 0.000001644 -0.000027763 -0.000010063 0.000008414 0.000001735 -0.000003282 0.000038369 0.000010934 0.000050065 0.000049028 0.000042837 -0.000050409 0.000062749 -0.000005914 0.000068093 -0.000092140 0.000024745 0.000049536 -0.000005222 -0.000003127 -0.000027899 -0.000037374 0.000005485 0.000012537 -0.000031286 -0.000048303 -0.000039882 0.000036118 -0.000028099 0.000012975 0.000024356 -0.000011407 0.000022957 -0.000044922 -0.000020930 -0.000017600 -0.000017074 220.24939999999992 AuxInfo=1/0/N:9,11,10,12,8,7,1,3;4,5,6,2/E:;(2,3)/CRV:2.3,3.3,4.3,6.2,7.1;2.1,3.1,4.3/rA:18S1S3SOO1O1N2NCC3C3C3HHHHHH/rB:;;s2;s2;s2;;;s1;s7s9;s3s10;s3s7s8;s9;s9;s11;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000210811 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C4H6N2O3S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.24939999999992 0 1 AuxInfo=1/0/N:9,11,10,12,8,7,1,3;4,5,6,2/E:;(2,3)/CRV:2.3,3.3,4.3,6.2,7.1;2.1,3.1,4.3/rA:18S1S3SOO1O1N2NCC3C3C3HHHHHH/rB:;;s2;s2;s2;;;s1;s7s9;s3s10;s3s7s8;s9;s9;s11;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24594.inp" -scrdir="/scratch/" chk=000210811-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 000210811 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 32 32 16 16 16 14 14 12 12 12 12 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 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 (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| 0.000191 0.000073 0.161365 0.039255 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.660972e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1010.5750296470 156 348 156 58 58 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.24939999999992 AuxInfo=1/0/N:9,11,10,12,8,7,1,3;4,5,6,2/E:;(2,3)/CRV:2.3,3.3,4.3,6.2,7.1;2.1,3.1,4.3/rA:18S1S3SOO1O1N2NCC3C3C3HHHHHH/rB:;;s2;s2;s2;;;s1;s7s9;s3s10;s3s7s8;s9;s9;s11;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.439838 0.000000 5.195906 5.557245 0.000000 3.388430 1.849695 5.020130 0.000000 3.308582 1.615775 5.145658 2.741513 0.000000 3.380155 1.614629 7.151127 2.784864 2.819246 0.000000 3.545910 5.039752 2.689483 5.131176 5.031170 6.501654 0.000000 5.753352 7.095270 2.812853 6.710564 7.083152 8.577923 2.394488 0.000000 1.912298 3.196851 4.094266 4.119075 3.092277 4.540356 2.497923 4.877557 0.000000 2.861072 3.874924 2.637974 4.161071 3.658309 5.408634 1.408257 3.584562 1.491643 0.000000 3.778049 3.976763 1.803479 3.890865 3.442423 5.591053 2.372791 3.857811 2.548140 1.384171 0.000000 4.659881 5.827096 1.854838 5.554853 5.723606 7.353672 1.325286 1.373578 3.645200 2.260560 2.509481 0.000000 2.456431 2.893466 4.474066 4.080011 2.332814 4.204889 3.409292 5.715032 1.103683 2.166326 2.731747 4.410820 0.000000 2.412748 4.112266 4.742944 5.156037 4.032946 5.283478 2.679179 5.016244 1.103778 2.160587 3.390659 3.949715 1.801822 0.000000 4.050163 3.591770 2.534167 3.542291 2.743484 5.172232 3.417990 4.908684 2.935706 2.230467 1.087611 3.580227 2.713441 3.890690 0.000000 5.836936 7.471464 3.746685 7.213530 7.577942 8.880805 2.620713 1.017806 5.080959 3.985865 4.543036 2.059070 6.019076 5.030362 5.624728 0.000000 6.614585 7.764193 2.948157 7.200447 7.696102 9.269361 3.306578 1.015269 5.734260 4.354438 4.359643 2.097489 6.500887 5.950291 5.335222 1.758703 0.000000 3.901172 2.340769 5.926135 1.003112 3.480878 2.674499 5.962120 7.482208 4.937554 5.072885 4.874960 6.395185 4.920246 5.920667 4.542129 7.938441 7.961042 0.000000 C4H6N2O3S3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.24939999999992 AuxInfo=1/0/N:9,11,10,12,8,7,1,3;4,5,6,2/E:;(2,3)/CRV:2.3,3.3,4.3,6.2,7.1;2.1,3.1,4.3/rA:18S1S3SOO1O1N2NCC3C3C3HHHHHH/rB:;;s2;s2;s2;;;s1;s7s9;s3s10;s3s7s8;s9;s9;s11;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;; 1.2601225 0.3160877 0.2856624 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 22422 LenC2= 4054 LenP2D= 12680. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.76D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 149 150 150 150 150 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1683.74011741243 -1683.93307272092 -0.192955308490 -1683.70691299628 0.226159724642 -1681.42349035616 2.283422640113 -1681.42348069416 0.000009662001 -1682.24805403119 -0.824573337027 -1681.97453937035 0.273514660842 -1661.80441222048 20.170127149868 -1680.12187687458 -18.317464654100 -1683.08616213078 -2.964285256203 -1683.86781642072 -0.781654289938 -1683.33831374545 0.529502675266 -1684.12345270309 -0.785138957631 -1684.15138022253 -0.027927519442 -1683.73828000154 0.413100220988 -1684.34324506712 -0.604965065582 -1684.38286053077 -0.039615463651 -1684.38468025533 -0.001819724561 -1684.38641020551 -0.001729950173 -1684.38712658599 -0.000716380486 -1684.38718536328 -0.000058777287 -1684.38723668191 -0.000051318635 -1684.38723713015 -0.000000448234 -1684.38723958298 -0.000002452830 -1684.38724008829 -0.000000505315 -1684.38724020108 -0.000000112783 -1684.38724021550 -0.000000014424 -1684.38724022030 -0.000000004800 -1684.38724022084 -0.000000000538 -1684.38724022088 -0.000000000044 -1684.38724022087 0.000000000015 -1684.38724022 31 1.679067456183e+03 -6.007302315493e+03 1.633272589442e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016967. IVT= 93718 IEndB= 93718 NGot= 402653184 MDV= 327571086 LenX= 327571086 LenY= 327546309 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= 12246 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76928885. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.97D-15 1.75D-09 XBig12= 1.62D+04 1.25D+02. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.97D-15 1.75D-09 XBig12= 5.21D+02 4.26D+00. 54 vectors produced by pass 2 Test12= 9.97D-15 1.75D-09 XBig12= 6.74D+00 3.85D-01. 54 vectors produced by pass 3 Test12= 9.97D-15 1.75D-09 XBig12= 1.85D-02 3.08D-02. 51 vectors produced by pass 4 Test12= 9.97D-15 1.75D-09 XBig12= 1.24D-05 3.57D-04. 13 vectors produced by pass 5 Test12= 9.97D-15 1.75D-09 XBig12= 1.81D-09 4.23D-06. 3 vectors produced by pass 6 Test12= 9.97D-15 1.75D-09 XBig12= 2.46D-13 6.89D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 283 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.302 4.859 133.074 -4.887 -3.357 89.078 827.284 34.117 437.479 -15.676 -49.885 219.411 (Enter /mnt/data/applications/G09/g09/l716.exe) PT606S 2017-11-20T15:53:35.000+01:00 -88.32805 -88.13084 -88.12769 -18.82086 -18.81210 -18.81022 -14.04484 -14.00636 -10.01314 -9.95669 -9.95544 -9.93501 -7.91852 -7.72920 -7.72900 -5.93870 -5.93740 -5.93482 -5.75427 -5.75102 -5.74858 -5.74678 -5.73994 -5.73711 -1.02100 -0.93651 -0.92439 -0.91351 -0.84866 -0.74886 -0.73800 -0.68045 -0.64173 -0.59122 -0.56704 -0.53412 -0.49409 -0.49050 -0.46648 -0.45405 -0.43912 -0.42290 -0.39281 -0.38634 -0.38332 -0.37434 -0.35533 -0.33479 -0.29917 -0.29065 -0.28817 -0.28235 -0.27728 -0.27569 -0.25361 -0.24042 -0.23391 -0.19420 -0.18737 -0.10523 -0.06324 -0.05940 -0.03294 -0.02673 -0.00082 0.01957 0.03414 0.04307 0.06317 0.10527 0.11780 0.13248 0.14653 0.14980 0.19433 0.23156 0.25129 0.25697 0.27729 0.28708 0.29794 0.33001 0.34052 0.34549 0.37742 0.38281 0.38931 0.40288 0.41203 0.43705 0.43763 0.46942 0.47175 0.47731 0.50110 0.51692 0.52775 0.53124 0.54889 0.55754 0.58666 0.59031 0.60447 0.61888 0.62550 0.63797 0.64849 0.67355 0.68756 0.71382 0.73133 0.75218 0.76765 0.77727 0.79433 0.82568 0.84189 0.86112 0.89799 0.92145 0.94425 0.98465 1.01354 1.06340 1.09707 1.19080 1.25791 1.27196 1.31789 1.35308 1.41954 1.52757 4.96618 5.01320 5.02056 5.07885 5.09443 5.10530 5.11010 5.14779 5.18654 7.07906 7.30356 7.37441 22.35986 22.42547 22.58170 22.65517 31.43237 31.51963 41.32264 41.35917 41.42181 191.26967 191.53060 191.62118 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S S S O O O N N C C C C H H H H H H 0.104395 0.991211 0.250604 -0.545594 -0.490637 -0.497831 -0.055577 -0.562361 -0.884208 0.531156 -0.662974 -0.182359 0.332839 0.314087 0.302482 0.339129 0.332460 0.383180 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S S S O O O N N C C C C 0.104395 0.991211 0.250604 -0.162414 -0.490637 -0.497831 -0.055577 0.109227 -0.237282 0.531156 -0.360493 -0.182359 0.00000 1.93562969e+00 2.67844990e-01 -7.49581185e-01 2.75301582e+02 4.85886800e+00 1.33073724e+02 -4.88660970e+00 -3.35737464e+00 8.90776961e+01 -30.5496 -4.8542 -0.0032 -0.0032 -0.0010 5.1039 6.2445 26.3704 35.0580 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -30.3521 26.3390 34.8269 56.7262 91.6557 136.1150 157.8343 177.4691 228.5562 238.0679 269.0754 285.8039 300.9606 309.1965 319.6381 365.7589 408.7980 429.8706 516.5304 537.9054 551.5478 565.7093 586.8241 617.2777 693.8754 768.5614 788.9160 833.3520 838.7597 927.5315 933.7351 1074.8183 1082.5476 1132.2229 1162.5869 1254.5322 1265.8825 1341.2187 1401.3245 1524.1718 1571.8653 1627.2590 3016.1501 3090.4950 3245.9970 3462.2212 3556.1556 3707.4486 3.3961 9.3321 7.0747 2.9605 11.4103 6.6025 3.7850 8.6016 13.8625 5.4720 3.3359 3.1403 1.4604 7.2529 2.8788 3.3384 16.9422 1.2308 6.4805 17.8627 7.8739 4.3178 6.4478 6.4854 3.7786 1.4891 3.8047 18.0531 1.9985 3.6404 4.8300 2.1902 1.3621 1.2546 1.2537 1.2103 3.0563 3.9622 1.1302 7.3182 2.3520 1.7770 1.0585 1.1042 1.0970 1.0662 1.0451 1.1047 0.0018 0.0038 0.0051 0.0056 0.0565 0.0721 0.0556 0.1596 0.4267 0.1827 0.1423 0.1511 0.0779 0.4085 0.1733 0.2631 1.6682 0.1340 1.0187 3.0451 1.4113 0.8141 1.3082 1.4560 1.0719 0.5182 1.3952 7.3868 0.8284 1.8453 2.4811 1.4907 0.9405 0.9476 0.9984 1.1223 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