Gaussian 09 GINC-KIMIK2030 CBGUSER 000099451 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 200.3241999999999 0 1 AuxInfo=1/0/N:7,8,9,10,5,6,1,2,3,4/E:(1,2,3,4)(5,6)(7,8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14SSSSC3C3C3C3C3C3HHHH/rB:;;;s1s2;s3s4s5;s1;s2s7;s3;s4s9;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7882.inp" -scrdir="/scratch/" chk=000099451.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000099451 1 2 3 4 5 6 7 8 9 10 11 12 13 14 32 32 32 32 12 12 12 12 12 12 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 7 7 8 9 9 10 5 7 5 8 6 9 6 10 6 8 11 12 10 13 14 1.7434 1.7307 1.7434 1.7307 1.7433 1.7306 1.7434 1.7306 1.3392 1.3362 1.083 1.0831 1.3362 1.0831 1.083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 1 1 2 3 3 4 1 1 8 2 2 7 3 3 10 4 4 9 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 7 8 9 10 2 6 6 4 5 5 8 11 11 7 12 12 10 13 13 9 14 14 92.8355 92.8327 92.8401 92.8311 117.559 121.235 121.206 117.5573 121.2367 121.206 118.3866 119.7226 121.8907 118.3862 119.7198 121.894 118.3794 119.7328 121.8877 118.392 119.7228 121.8852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 5 5 8 8 5 5 9 9 6 6 10 10 6 6 1 1 2 2 1 1 11 11 3 3 13 13 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 5 5 7 7 5 5 8 8 6 6 9 9 6 6 10 10 6 6 6 6 8 8 8 8 10 10 10 10 2 6 8 11 1 6 7 12 4 5 10 13 3 5 9 14 3 4 3 4 2 12 2 12 4 14 4 14 0.0381 -179.9372 -0.0102 179.9781 -0.0465 179.9289 0.0397 -179.9693 0.0325 -179.9254 -0.0069 179.9814 -0.0409 179.9171 0.0364 -179.9726 -179.9962 0.0475 0.0294 -179.927 -0.0211 179.988 179.9908 0.0 -0.0212 179.988 179.9908 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 75 100 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 14 14 14 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= 3570 NPrTT= 16508 LenC2= 3179 LenP2D= 9991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.14D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01164 0.01165 0.01952 0.01953 0.02153 0.02153 0.02306 0.02306 0.02580 0.02580 0.02893 0.10949 0.16000 0.16000 0.16000 0.22331 0.22331 0.24506 0.24702 0.25000 0.25000 0.29573 0.30251 0.30866 0.30870 0.31359 0.31978 0.31985 0.32264 0.35615 0.35627 0.35629 0.35633 0.55902 0.56141 0.61010 RFO step: Lambda=-1.54882221D-05 EMin= 1.16416107D-02 1 2 3 0.00207390 0.00000392 0.00000000 0.00000390 0.00000044 0.00000044 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 3.48326 3.42765 3.48330 3.42766 3.48325 3.42765 3.48331 3.42764 2.56974 2.56371 2.06146 2.06146 2.56372 2.06146 2.06146 1.64689 1.64688 1.64689 1.64688 1.99108 2.14606 2.14605 1.99108 2.14607 2.14604 2.06997 2.03205 2.18117 2.06996 2.03206 2.18117 2.06996 2.03206 2.18117 2.06997 2.03207 2.18115 0.00091 -3.14067 -0.00053 3.14115 -0.00093 3.14065 0.00060 -3.14114 0.00093 -3.14068 -0.00054 3.14113 -0.00095 3.14066 0.00062 -3.14112 -3.14157 0.00001 0.00004 -3.14156 -0.00005 -3.14148 3.14145 0.00002 -0.00005 -3.14148 3.14145 0.00002 -0.00028 -0.00012 -0.00029 -0.00012 -0.00028 -0.00012 -0.00029 -0.00012 -0.00101 -0.00088 -0.00007 -0.00007 -0.00088 -0.00007 -0.00007 -0.00021 -0.00020 -0.00021 -0.00020 0.00015 -0.00007 -0.00007 0.00015 -0.00007 -0.00007 0.00013 -0.00056 0.00043 0.00013 -0.00056 0.00043 0.00013 -0.00056 0.00043 0.00013 -0.00056 0.00043 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00102 0.00105 0.00102 0.00104 0.00103 0.00105 0.00102 0.00105 -0.00069 -0.00175 -0.00005 -0.00005 -0.00175 -0.00005 -0.00005 0.00049 0.00049 0.00049 0.00049 -0.00110 0.00055 0.00055 -0.00111 0.00055 0.00056 0.00006 -0.00138 0.00132 0.00006 -0.00138 0.00132 0.00006 -0.00138 0.00132 0.00006 -0.00138 0.00132 -0.00002 0.00002 0.00005 0.00000 0.00000 -0.00005 0.00003 0.00002 -0.00003 0.00002 0.00005 0.00000 0.00000 -0.00005 0.00003 0.00002 -0.00005 0.00000 0.00000 0.00005 -0.00006 -0.00004 -0.00001 0.00001 -0.00006 -0.00004 0.00000 0.00001 -0.00101 -0.00064 -0.00103 -0.00065 -0.00101 -0.00064 -0.00103 -0.00064 -0.00109 -0.00036 -0.00014 -0.00014 -0.00037 -0.00014 -0.00014 -0.00089 -0.00089 -0.00089 -0.00089 0.00124 -0.00062 -0.00062 0.00124 -0.00062 -0.00062 0.00027 -0.00284 0.00257 0.00027 -0.00284 0.00257 0.00027 -0.00284 0.00257 0.00027 -0.00284 0.00258 0.00009 0.00000 -0.00014 -0.00003 -0.00004 0.00005 -0.00005 -0.00001 0.00008 0.00001 -0.00013 -0.00002 -0.00003 0.00004 -0.00006 -0.00002 0.00005 -0.00003 -0.00005 -0.00013 0.00013 0.00009 0.00002 -0.00003 0.00013 0.00009 0.00001 -0.00003 0.00001 0.00040 -0.00001 0.00039 0.00002 0.00040 -0.00001 0.00040 -0.00178 -0.00211 -0.00019 -0.00019 -0.00212 -0.00019 -0.00019 -0.00040 -0.00040 -0.00040 -0.00040 0.00013 -0.00007 -0.00006 0.00013 -0.00007 -0.00006 0.00033 -0.00422 0.00389 0.00033 -0.00422 0.00389 0.00033 -0.00422 0.00389 0.00033 -0.00423 0.00389 0.00007 0.00002 -0.00009 -0.00003 -0.00004 0.00001 -0.00002 0.00001 0.00006 0.00003 -0.00008 -0.00002 -0.00003 0.00000 -0.00003 0.00000 0.00000 -0.00003 -0.00005 -0.00008 0.00008 0.00005 0.00001 -0.00002 0.00008 0.00005 0.00001 -0.00002 3.48328 3.42805 3.48329 3.42805 3.48327 3.42805 3.48330 3.42805 2.56796 2.56160 2.06127 2.06127 2.56160 2.06127 2.06127 1.64649 1.64648 1.64649 1.64648 1.99122 2.14599 2.14598 1.99121 2.14599 2.14598 2.07030 2.02784 2.18505 2.07029 2.02784 2.18505 2.07029 2.02784 2.18506 2.07030 2.02784 2.18505 0.00098 -3.14065 -0.00062 3.14112 -0.00097 3.14066 0.00059 -3.14113 0.00098 -3.14065 -0.00062 3.14111 -0.00097 3.14066 0.00059 -3.14112 -3.14156 -0.00001 -0.00001 3.14155 0.00002 -3.14143 3.14146 0.00000 0.00002 -3.14144 3.14146 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001008 0.000285 0.006048 0.002075 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.110513e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 3 3 4 4 5 7 7 8 9 9 10 5 7 5 8 6 9 6 10 6 8 11 12 10 13 14 1.8433 1.8138 1.8433 1.8138 1.8433 1.8138 1.8433 1.8138 1.3598 1.3567 1.0909 1.0909 1.3567 1.0909 1.0909 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.001|-DE/DX = -0.0009|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0009|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 5 5 6 6 1 1 2 3 3 4 1 1 8 2 2 7 3 3 10 4 4 9 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 7 8 9 10 2 6 6 4 5 5 8 11 11 7 12 12 10 13 13 9 14 14 94.3597 94.3593 94.3598 94.3592 114.0805 122.9601 122.9593 114.0805 122.9606 122.9589 118.6003 116.428 124.9717 118.6001 116.4282 124.9717 118.6001 116.4282 124.9716 118.6003 116.4288 124.9709 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0004 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 7 7 5 5 8 8 5 5 9 9 6 6 10 10 6 6 1 1 2 2 1 1 11 11 3 3 13 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 5 5 7 7 5 5 8 8 6 6 9 9 6 6 10 10 6 6 6 6 8 8 8 8 10 10 10 2 6 8 11 1 6 7 12 4 5 10 13 3 5 9 14 3 4 3 4 2 12 2 12 4 14 4 0.052 -179.9471 -0.0305 179.9744 -0.0531 179.946 0.0347 -179.9738 0.0531 -179.9475 -0.0312 179.9737 -0.0542 179.9463 0.0353 -179.9731 -179.9986 0.0008 0.0024 180.0018 -0.0029 -179.9937 179.9917 0.001 -0.0029 -179.9937 179.9918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.3241999999999 AuxInfo=1/0/N:7,8,9,10,5,6,1,2,3,4/E:(1,2,3,4)(5,6)(7,8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14SSSSC3C3C3C3C3C3HHHH/rB:;;;s1s2;s3s4s5;s1;s2s7;s3;s4s9;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;; 0.000000 2.981800 0.000000 4.335076 3.146500 0.000000 3.146500 4.334709 2.981700 0.000000 1.743370 1.743386 2.693294 2.692989 0.000000 2.693349 2.692989 1.743285 1.743386 1.339200 0.000000 1.730657 2.641925 5.144199 4.740963 2.516550 3.824311 0.000000 2.641860 1.730738 4.741108 5.143962 2.516561 3.824213 1.336200 0.000000 5.144241 4.740963 1.730610 2.641925 3.824311 2.516551 6.334294 6.191700 0.000000 4.741027 5.143871 2.641720 1.730650 3.824114 2.516465 6.191600 6.334085 1.336200 0.000000 2.454946 3.663834 6.220420 5.594225 3.568285 4.846470 1.083034 2.118362 7.362938 7.134160 0.000000 3.663801 2.455005 5.594304 6.220191 3.568307 4.846328 2.118413 1.083056 7.134208 7.362707 2.480600 0.000000 6.220510 5.594329 2.455046 3.663827 4.846541 3.568344 7.363009 7.134351 1.083066 2.118359 8.405324 8.030900 0.000000 5.594213 6.220057 3.663586 2.454916 4.846206 3.568179 7.134100 7.362681 2.118279 1.083003 8.030700 8.404986 2.480400 0.000000 1.6204030 0.5929340 0.4340922 -9.94421 -9.93663 -9.93662 -9.93600 -9.93600 -7.72399 -7.72397 -7.72396 -7.72391 -5.74663 -5.74662 -5.74661 -5.74660 -5.74130 -5.74130 -5.74129 -5.74128 -5.73324 -5.73323 -5.73322 -5.73321 -0.85908 -0.83439 -0.73867 -0.73376 -0.72222 -0.66728 -0.59171 -0.55308 -0.51262 -0.49097 -0.47274 -0.44493 -0.39946 -0.39163 -0.38210 -0.36473 -0.34835 -0.34682 -0.34191 -0.32330 -0.29865 -0.27895 -0.26633 -0.25458 -0.21139 -0.13845 -0.04829 -0.03455 -0.02648 -0.00756 0.00720 0.00875 0.03948 0.06700 0.06896 0.08031 0.12050 0.12816 0.15568 0.17565 0.21834 0.22982 0.26297 0.27240 0.27344 0.27796 0.29700 0.31270 0.31370 0.31751 0.32839 0.35714 0.35989 0.36114 0.37944 0.40877 0.42124 0.42140 0.45200 0.48970 0.48999 0.49363 0.51405 0.52498 0.55346 0.56780 0.59565 0.59770 0.62505 0.63332 0.63998 0.64143 0.68619 0.68773 0.77617 0.82980 0.83209 0.84600 0.88971 0.89725 0.91900 0.93053 1.05696 1.10198 1.11411 1.17725 1.28127 1.30636 5.05342 5.07614 5.08079 5.10731 5.10732 5.11772 5.13465 5.15165 5.19670 5.20975 5.26363 5.36826 7.25592 7.48724 7.50923 7.65066 22.33514 22.37178 22.40074 22.65135 22.65136 22.75904 191.48720 191.76581 191.78433 191.96234 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 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-0.06834 -0.13616 0.03711 0.59675 0.89308 0.53461 -0.07142 -0.04848 -0.85649 -0.10487 -0.00072 0.08716 -0.00166 1.00275 -0.01058 -1.44503 0.95036 -0.41129 -0.00146 -0.00194 0.87115 1.97476 -2.52219 0.01986 0.22719 0.58192 0.77231 0.14504 1.18557 -0.00078 -0.12730 0.42469 0.00024 0.02915 1.58650 -0.00785 -1.37478 0.44474 0.84002 -0.56085 0.73670 0.05812 0.13522 -0.84582 -0.63067 -0.64684 -0.71803 0.35505 0.30598 0.55321 1.70120 2.21075 -1.36769 2.74330 2.68520 -0.00014 0.09462 0.00004 0.04135 0.00083 -0.00013 -0.04284 -0.04093 -0.22551 0.13103 0.07602 0.08907 -0.07844 0.29788 -0.14202 -0.27905 -0.06836 -0.01706 -0.06175 0.00480 -0.01820 0.06268 -0.01465 0.06152 -0.02890 0.05735 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74102 1.22738 0.97735 1.00699 1.09575 0.81053 1.79079 1.79704 1.81014 0.21113 0.21025 0.20872 0.61495 0.69436 0.85485 0.25238 0.45469 0.87965 0.74102 1.22738 0.97735 1.00699 1.09574 0.81064 1.79079 1.79703 1.81014 0.21113 0.21025 0.20872 0.61495 0.69433 0.85484 0.25251 0.45467 0.87968 0.74102 1.22738 0.97735 1.00699 1.09575 0.81051 1.79079 1.79704 1.81014 0.21113 0.21025 0.20872 0.61497 0.69439 0.85485 0.25235 0.45467 0.87962 0.74102 1.22738 0.97735 1.00699 1.09574 0.81061 1.79079 1.79703 1.81014 0.21113 0.21025 0.20872 0.61496 0.69435 0.85484 0.25247 0.45465 0.87965 1.17410 0.81408 0.71618 0.79425 0.93276 0.82122 0.94799 -0.16596 0.09006 0.30416 1.17410 0.81408 0.71619 0.79420 0.93278 0.82124 0.94799 -0.16597 0.09006 0.30417 1.17430 0.81423 0.76078 0.52529 0.89997 0.91984 0.84515 0.12239 0.07671 0.27543 1.17430 0.81423 0.76077 0.52531 0.89993 0.91984 0.84512 0.12239 0.07672 0.27542 1.17430 0.81423 0.76078 0.52530 0.89998 0.91983 0.84517 0.12237 0.07670 0.27542 1.17430 0.81423 0.76078 0.52526 0.89998 0.91986 0.84513 0.12243 0.07673 0.27542 0.50824 0.22523 0.50824 0.22526 0.50823 0.22525 0.50826 0.22521 0.0002 -0.0001 -0.0056 0.0056 -64.0865 -86.4677 -92.7704 0.0003 -0.0003 0.0000 17.0217 -5.3595 -11.6622 0.0003 -0.0003 0.0000 0.0037 0.0024 -0.0432 -0.0010 0.0036 -0.1319 0.0016 0.0012 -0.0327 0.0153 -1890.6417 -856.7742 -114.3913 0.0122 -0.0029 -0.0208 0.0000 -0.0019 0.0000 -457.8527 -456.4573 -172.3004 0.0000 -0.0018 -0.0010 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.3241999999999 AuxInfo=1/0/N:7,8,9,10,5,6,1,2,3,4/E:(1,2,3,4)(5,6)(7,8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14SSSSC3C3C3C3C3C3HHHH/rB:;;;s1s2;s3s4s5;s1;s2s7;s3;s4s9;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;; 0.000000 3.093208 0.000000 4.571049 3.365521 0.000000 3.365504 4.571074 3.093206 0.000000 1.843264 1.843281 2.823868 2.823872 0.000000 2.823868 2.823873 1.843258 1.843286 1.359849 0.000000 1.813833 2.736135 5.434363 5.033474 2.682523 4.012938 0.000000 2.736133 1.813838 5.033486 5.434371 2.682530 4.012943 1.356659 0.000000 5.434354 5.033488 1.813833 2.736132 4.012938 2.682520 6.689543 6.550542 0.000000 5.033466 5.434375 2.736131 1.813831 4.012938 2.682527 6.550529 6.689551 1.356660 0.000000 2.498262 3.782312 6.509118 5.856963 3.724804 5.021261 1.090878 2.174182 7.703738 7.470640 0.000000 3.782309 2.498268 5.856984 6.509127 3.724814 5.021267 2.174182 1.090877 7.470661 7.703750 2.607178 0.000000 6.509109 5.856981 2.498264 3.782308 5.021262 3.724802 7.703741 7.470658 1.090877 2.174182 8.736431 8.338354 0.000000 5.856968 6.509133 3.782305 2.498269 5.021266 3.724815 7.470650 7.703752 2.174176 1.090878 8.338338 8.736447 2.607168 0.000000 1.5092994 0.5274151 0.3908390 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= 136 136 136 136 136 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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= 3570 NPrTT= 16508 LenC2= 3139 LenP2D= 9727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.70D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 135 135 135 135 135 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1822.31126752522 -1822.34574604572 -0.034478520504 -1822.52372283584 -0.177976790124 -1822.53148005690 -0.007757221056 -1822.53496005346 -0.003479996557 -1822.53525499070 -0.000294937247 -1822.53525586405 -0.000000873344 -1822.53547697231 -0.000221108260 -1822.53547706817 -0.000000095864 -1822.53547684412 0.000000224051 -1822.53547712851 -0.000000284392 -1822.53547713182 -0.000000003306 -1822.53547713210 -0.000000000277 -1822.53547713206 0.000000000031 -1822.53547713210 -0.000000000037 -1822.53547713 15 1.818679949918e+03 -6.071452612553e+03 1.554312736646e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193983. IVT= 79058 IEndB= 79058 NGot= 939524096 MDV= 890731654 LenX= 890731654 LenY= 890711613 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.04487006e-05 -5.76370142e-05 -2.20274296e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 16 16 6 6 6 6 6 6 1 1 1 1 0.004139966 -0.049727692 0.000060149 0.004070553 0.049699059 0.000026384 -0.004143560 0.049798124 0.000063766 -0.004102640 -0.049717464 0.000029980 0.025461961 0.000062869 0.000017825 -0.025480890 -0.000093380 0.000000178 -0.035646114 -0.008026653 -0.000063520 -0.035627824 0.008077547 -0.000039482 0.035667755 0.008012343 -0.000063949 0.035659405 -0.008052246 -0.000039898 -0.002025305 -0.005268764 -0.000000350 -0.002014836 0.005256549 0.000004576 0.001997895 0.005264112 -0.000000257 0.002043633 -0.005284404 0.000004595 0.049798124 0.019958102 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1822.56795991498 -1822.56800095709 -0.000041042118 -1822.56798624180 0.000014715295 -1822.56801872668 -0.000032484880 -1822.56801903481 -0.000000308136 -1822.56801908043 -0.000000045617 -1822.56801908160 -0.000000001173 -1822.56801908163 -0.000000000026 -1822.56801908160 0.000000000029 -1822.56801908 9 1.817231202112e+03 -5.989722617344e+03 1.514372417118e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193983. IVT= 79058 IEndB= 79058 NGot= 939524096 MDV= 890731654 LenX= 890731654 LenY= 890711613 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74107 1.22730 0.97836 1.00688 1.09858 0.84143 1.78904 1.79503 1.81059 0.21175 0.21104 0.20904 0.58666 0.66078 0.85487 0.29449 0.49881 0.90974 0.74107 1.22730 0.97836 1.00688 1.09858 0.84144 1.78904 1.79502 1.81059 0.21175 0.21104 0.20904 0.58666 0.66076 0.85487 0.29451 0.49880 0.90974 0.74107 1.22730 0.97836 1.00688 1.09858 0.84143 1.78904 1.79503 1.81059 0.21175 0.21104 0.20904 0.58666 0.66078 0.85487 0.29449 0.49881 0.90974 0.74107 1.22730 0.97836 1.00688 1.09858 0.84144 1.78904 1.79502 1.81059 0.21175 0.21104 0.20904 0.58666 0.66076 0.85487 0.29451 0.49880 0.90974 1.17436 0.81412 0.71428 0.81132 0.89588 0.76905 0.91207 -0.15877 0.10097 0.30021 1.17436 0.81412 0.71428 0.81131 0.89588 0.76905 0.91207 -0.15877 0.10096 0.30021 1.17443 0.81427 0.75834 0.55484 0.86333 0.90673 0.82950 0.12129 0.06493 0.28012 1.17443 0.81427 0.75834 0.55484 0.86332 0.90674 0.82950 0.12128 0.06493 0.28012 1.17443 0.81427 0.75834 0.55484 0.86333 0.90672 0.82950 0.12129 0.06493 0.28012 1.17443 0.81427 0.75834 0.55484 0.86333 0.90674 0.82950 0.12128 0.06494 0.28012 0.50388 0.23613 0.50388 0.23613 0.50388 0.23613 0.50388 0.23613 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S S S S C C C C C C H H H H 0.274542 0.274530 0.274543 0.274533 -0.333494 -0.333494 -0.367778 -0.367775 -0.367778 -0.367778 0.259987 0.259987 0.259987 0.259987 0.00000 -1.92890122e-06 -5.43493831e-06 -1.39877200e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -0.0036 0.0036 -61.2877 -86.2643 -94.2768 -0.0011 0.0000 0.0000 19.3219 -5.6547 -13.6672 -0.0011 0.0000 0.0000 0.0013 0.0012 0.0035 0.0005 0.0002 -0.0996 0.0007 0.0005 -0.0100 0.0011 -2068.2703 -912.1643 -117.5614 0.0301 -0.0026 0.0312 0.0000 -0.0023 0.0000 -498.5822 -512.9618 -184.2706 0.0000 -0.0006 0.0170 0 -1822.5680191 5.658E-9 4.734E-4 14.3653379,-4.2041281,-10.1612098,-0.0008316,-0.0000094,0.0000001 C01 [X(C6H4S4)] -0.0000019 -0.0000054 -0.0013988 @ 0.000023433 -0.000000510 0.000001916 0.000023931 -0.000003949 0.000000353 -0.000023033 0.000002324 0.000001526 -0.000026038 0.000003874 -0.000000033 0.000493183 0.000004886 -0.000002304 -0.000493281 -0.000007378 -0.000000725 -0.000101652 0.001407592 -0.000003333 -0.000099610 -0.001407170 0.000001859 0.000101181 -0.001408937 -0.000003354 0.000102590 0.001409453 0.000001830 0.000334437 -0.000354265 0.000000315 0.000334306 0.000354519 0.000000769 -0.000334370 0.000354531 0.000000363 -0.000335076 -0.000354970 0.000000817 200.3241999999999 AuxInfo=1/0/N:7,8,9,10,5,6,1,2,3,4/E:(1,2,3,4)(5,6)(7,8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14SSSSC3C3C3C3C3C3HHHH/rB:;;;s1s2;s3s4s5;s1;s2s7;s3;s4s9;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000099451 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C6H4S4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.3241999999999 0 1 AuxInfo=1/0/N:7,8,9,10,5,6,1,2,3,4/E:(1,2,3,4)(5,6)(7,8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14SSSSC3C3C3C3C3C3HHHH/rB:;;;s1s2;s3s4s5;s1;s2s7;s3;s4s9;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7177.inp" -scrdir="/scratch/" chk=000099451-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000099451 1 2 3 4 5 6 7 8 9 10 11 12 13 14 32 32 32 32 12 12 12 12 12 12 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001409 0.000473 0.008285 0.004501 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.415319e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 835.5509410331 140 304 140 52 52 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.3241999999999 AuxInfo=1/0/N:7,8,9,10,5,6,1,2,3,4/E:(1,2,3,4)(5,6)(7,8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14SSSSC3C3C3C3C3C3HHHH/rB:;;;s1s2;s3s4s5;s1;s2s7;s3;s4s9;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;; 0.000000 3.093208 0.000000 4.571050 3.365521 0.000000 3.365504 4.571074 3.093206 0.000000 1.843264 1.843281 2.823868 2.823873 0.000000 2.823868 2.823873 1.843257 1.843287 1.359850 0.000000 1.813833 2.736135 5.434363 5.033474 2.682522 4.012939 0.000000 2.736133 1.813839 5.033486 5.434371 2.682529 4.012943 1.356659 0.000000 5.434354 5.033488 1.813834 2.736132 4.012939 2.682520 6.689543 6.550542 0.000000 5.033466 5.434375 2.736132 1.813832 4.012938 2.682527 6.550529 6.689551 1.356660 0.000000 2.498262 3.782312 6.509118 5.856963 3.724804 5.021262 1.090878 2.174181 7.703738 7.470641 0.000000 3.782309 2.498269 5.856984 6.509127 3.724813 5.021267 2.174182 1.090877 7.470661 7.703751 2.607178 0.000000 6.509110 5.856981 2.498264 3.782308 5.021262 3.724801 7.703741 7.470658 1.090877 2.174182 8.736432 8.338354 0.000000 5.856968 6.509133 3.782305 2.498270 5.021267 3.724815 7.470651 7.703753 2.174176 1.090878 8.338339 8.736447 2.607168 0.000000 C6H4S4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.3241999999999 AuxInfo=1/0/N:7,8,9,10,5,6,1,2,3,4/E:(1,2,3,4)(5,6)(7,8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14SSSSC3C3C3C3C3C3HHHH/rB:;;;s1s2;s3s4s5;s1;s2s7;s3;s4s9;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;; 1.5092992 0.5274150 0.3908389 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= 3570 NPrTT= 16508 LenC2= 3139 LenP2D= 9727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.70D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 135 135 135 135 135 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1822.37646858249 -1822.38967481661 -0.013206234119 -1822.54995766971 -0.160282853107 -1822.56050315793 -0.010545488219 -1822.56728971824 -0.006786560305 -1822.56781923782 -0.000529519583 -1822.56782114923 -0.000001911411 -1822.56801896940 -0.000197820173 -1822.56801907133 -0.000000101929 -1822.56801904675 0.000000024583 -1822.56801907962 -0.000000032867 -1822.56801908184 -0.000000002224 -1822.56801908203 -0.000000000188 -1822.56801908204 -0.000000000014 -1822.56801908206 -0.000000000020 -1822.56801908 15 1.817231200109e+03 -5.989722546157e+03 1.514372385933e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194207. IVT= 79282 IEndB= 79282 NGot= 939524096 MDV= 890731430 LenX= 890731430 LenY= 890711389 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= 9870 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50119449. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.02D-14 2.22D-09 XBig12= 4.09D+02 1.44D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.02D-14 2.22D-09 XBig12= 1.18D+02 3.09D+00. 42 vectors produced by pass 2 Test12= 1.02D-14 2.22D-09 XBig12= 1.76D+00 3.74D-01. 42 vectors produced by pass 3 Test12= 1.02D-14 2.22D-09 XBig12= 5.02D-03 1.29D-02. 42 vectors produced by pass 4 Test12= 1.02D-14 2.22D-09 XBig12= 1.62D-06 2.55D-04. 15 vectors produced by pass 5 Test12= 1.02D-14 2.22D-09 XBig12= 4.43D-10 4.23D-06. 2 vectors produced by pass 6 Test12= 1.02D-14 2.22D-09 XBig12= 4.77D-14 4.71D-08. InvSVY: IOpt=1 It= 1 EMax= 5.10D-15 Solved reduced A of dimension 227 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.304 0.000 134.484 0.000 0.000 42.409 361.390 0.001 347.598 0.000 0.000 60.031 (Enter /mnt/data/applications/G09/g09/l716.exe) PT340.500S 2017-06-28T07:21:21.000+02:00 -88.12426 -88.12426 -88.12426 -88.12425 -9.96665 -9.96617 -9.94982 -9.94981 -9.94930 -9.94930 -7.72518 -7.72517 -7.72516 -7.72512 -5.74841 -5.74840 -5.74839 -5.74839 -5.74333 -5.74332 -5.74332 -5.74331 -5.73444 -5.73444 -5.73444 -5.73443 -0.82096 -0.79979 -0.72220 -0.71245 -0.70114 -0.66081 -0.59475 -0.53935 -0.51401 -0.48163 -0.46363 -0.44155 -0.39642 -0.39025 -0.36307 -0.35996 -0.34845 -0.34214 -0.33097 -0.31411 -0.29390 -0.27604 -0.25703 -0.24866 -0.21326 -0.15268 -0.06676 -0.04303 -0.03824 -0.03091 -0.02948 -0.02075 0.01322 0.02054 0.02640 0.05326 0.11590 0.12101 0.12412 0.16281 0.19183 0.23118 0.25791 0.25988 0.27493 0.27785 0.29045 0.29689 0.30449 0.31108 0.32677 0.35543 0.35784 0.36315 0.37029 0.39570 0.40112 0.41722 0.44294 0.48030 0.48158 0.50528 0.50582 0.52111 0.55009 0.57052 0.59256 0.59369 0.61039 0.61740 0.62576 0.62797 0.67006 0.69432 0.76321 0.78672 0.78764 0.84001 0.86633 0.89724 0.90907 0.91730 1.01870 1.08446 1.10975 1.16648 1.26098 1.27813 5.05713 5.07476 5.07542 5.07940 5.10249 5.11112 5.11933 5.12973 5.15934 5.17136 5.24764 5.33764 7.23674 7.43017 7.47124 7.55135 22.31097 22.34673 22.36764 22.62783 22.62823 22.72528 191.45940 191.68853 191.72913 191.83704 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S S S S C C C C C C H H H H 0.274543 0.274529 0.274544 0.274532 -0.333494 -0.333494 -0.367778 -0.367775 -0.367777 -0.367778 0.259987 0.259987 0.259987 0.259987 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S S S S C C C C C C 0.274543 0.274529 0.274544 0.274532 -0.333494 -0.333494 -0.107791 -0.107788 -0.107790 -0.107791 0.00000 1.38840827e-06 -4.89619755e-06 1.39863158e-03 1.96303895e+02 1.64466292e-04 1.34483844e+02 7.85707046e-05 -2.18566877e-07 4.24094440e+01 -0.0023 0.0019 0.0026 7.8890 10.0622 10.0936 10.6567 75.7279 79.4838 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 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 10.0622 75.6781 79.4838 101.4980 235.2547 242.7916 293.9878 395.6025 398.5266 420.5789 443.3350 471.3147 582.0152 591.7220 645.8507 647.2022 677.0438 679.9829 714.6805 756.6975 761.4263 777.0793 832.7000 833.2392 905.2081 1102.9421 1103.1455 1235.5686 1236.9318 1557.7405 1561.0318 1607.3026 3195.5227 3195.7341 3223.3643 3223.4340 5.0100 7.3891 20.3671 9.9522 15.1683 13.2347 18.4397 4.1907 4.2539 23.6560 25.8529 11.8349 9.5524 9.5406 1.1902 1.1815 9.9546 9.3540 11.8698 4.2803 4.2973 11.5960 1.2234 1.2208 9.9217 1.0351 1.0356 1.2787 1.2940 8.3310 7.7191 10.6165 1.0854 1.0856 1.1041 1.1042 0.0003 0.0249 0.0758 0.0604 0.4946 0.4597 0.9390 0.3864 0.3981 2.4654 2.9938 1.5489 1.9065 1.9682 0.2925 0.2916 2.6885 2.5483 3.5720 1.4440 1.4679 4.1256 0.4998 0.4994 4.7900 0.7419 0.7425 1.1501 1.1664 11.9107 11.0826 16.1594 6.5304 6.5323 6.7587 6.7595 4.0685 0.0001 0.0000 0.7477 0.0004 5.4323 0.0000 0.0000 0.0000 15.6121 0.0000 0.0001 0.0000 3.4182 0.0001 225.9353 23.2351 0.0000 28.0777 53.1560 0.0000 2.4451 0.0000 0.0000 0.0000 11.4536 0.0001 1.4106 0.0000 0.0000 53.6771 0.0000 0.0001 7.4659 0.4645 0.0000 16 16 16 16 6 6 6 6 6 6 1 1 1 1 0.00 0.00 0.09 0.00 0.00 0.09 0.00 0.00 0.09 0.00 0.00 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