Gaussian 09 GINC-KIMIK2067 CBGUSER 000276653 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 282.70120319999984 0 1 AuxInfo=1/0/N:17,15,16,12,8,10,13,14,9,11,1,4,7,6,5,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.2,15.1,16.1/rA:23ClSS1FO1NN2CC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s2;s5s6s8;;s2s3s6;s7s10;s1s10;s4s10;s13;s14;s15s16;s8;s8;s12;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2953.inp" -scrdir="/scratch/" chk=000276653.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 000276653 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 32 32 19 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 1 0 2 2 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 3 4 5 6 6 6 7 8 8 8 10 10 10 12 13 14 15 15 16 16 17 13 8 11 11 14 9 7 9 11 12 9 18 19 12 13 14 20 15 16 17 21 17 22 23 1.7208 1.8064 1.7708 1.6126 1.3297 1.1944 1.3756 1.4801 1.3929 1.2982 1.5037 1.1124 1.1127 1.4804 1.4053 1.4048 1.1034 1.3948 1.3996 1.4004 1.0905 1.3966 1.0905 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 8 7 7 9 6 2 2 2 9 9 18 5 5 6 12 12 13 2 2 3 7 7 10 1 1 10 4 4 10 13 13 17 14 14 17 15 15 16 2 6 6 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 9 11 11 12 9 18 19 18 19 19 6 8 8 13 14 14 3 6 6 10 20 20 10 15 15 10 16 16 17 21 21 17 22 22 16 23 23 95.026 113.4798 129.2605 117.1974 124.8945 108.1311 110.8628 110.8463 110.6294 110.5755 105.8136 123.1544 126.7895 110.0524 119.7167 123.6756 116.6025 121.0172 109.5843 129.3948 115.9067 130.1051 113.9743 118.5635 119.1985 122.2381 119.0485 118.1785 122.7624 119.1973 120.324 120.4784 118.5537 120.7261 120.7195 120.6448 119.6082 119.747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 11 11 11 8 8 9 11 7 7 11 11 7 7 9 9 6 6 2 2 18 18 19 19 13 13 14 14 12 12 14 14 12 12 13 13 1 1 10 10 4 4 10 10 13 13 21 21 14 14 22 22 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 8 8 11 11 7 7 9 9 9 9 11 11 11 11 12 12 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 9 18 19 3 6 12 12 5 8 5 8 2 3 2 3 10 20 5 6 5 6 5 6 7 20 7 20 1 15 1 15 4 16 4 16 17 21 17 21 17 22 17 22 16 23 16 23 15 23 15 23 -0.8539 -122.2895 120.505 -178.8419 0.5191 170.6656 -12.3246 -3.889 176.7631 178.7137 -0.6341 -176.9322 2.3592 -0.0158 179.2755 -179.7607 -1.2148 -178.3686 0.9497 -56.7887 122.5295 60.1051 -120.5766 119.2958 -59.487 -61.5677 119.6494 -0.5055 179.4419 -179.7018 0.2456 -0.5018 -179.2936 178.6594 -0.1324 179.9053 -0.3011 -0.0417 179.7518 -178.9833 1.329 -0.1816 -179.8692 -0.2888 179.7575 179.918 -0.0357 0.3949 -179.6514 -179.9175 0.0362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 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 23 23 23 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= 8001 NPrTT= 39712 LenC2= 6760 LenP2D= 21333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.82D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00598 0.00758 0.01240 0.01595 0.01733 0.02031 0.02056 0.02088 0.02104 0.02114 0.02117 0.02126 0.02167 0.02532 0.02836 0.04083 0.05143 0.05781 0.07204 0.10897 0.11582 0.15577 0.15967 0.15996 0.16003 0.16962 0.20692 0.21334 0.22999 0.23606 0.24006 0.24063 0.24763 0.24968 0.25096 0.25875 0.26575 0.27394 0.29457 0.31365 0.31557 0.32038 0.32340 0.32440 0.33694 0.34639 0.34750 0.34771 0.35045 0.36460 0.39245 0.42667 0.44042 0.45062 0.45993 0.46570 0.48146 0.51455 0.54274 0.60636 0.68412 1.04169 RFO step: Lambda=-1.13737253D-07. 1 2 0.00090286 0.00000076 0.00000025 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 3.44948 3.56438 3.45958 3.17979 2.63464 2.35534 2.70302 2.71118 2.66795 2.49582 2.88053 2.08018 2.08119 2.77262 2.69936 2.69673 2.07406 2.65430 2.65107 2.67072 2.06462 2.66571 2.06555 2.06737 1.61134 2.00710 2.17925 2.07667 1.99721 1.87937 1.92119 1.91361 1.92102 1.91488 1.91351 2.16358 2.17520 1.94419 2.10341 2.17503 2.00468 2.12728 1.91306 2.24211 2.12049 2.14351 2.01859 2.09479 2.03644 2.15193 2.08679 2.03886 2.15744 2.07715 2.09493 2.11111 2.07483 2.08007 2.12829 2.10032 2.08904 2.09382 -0.00413 -2.09842 2.07841 -3.09131 0.01209 2.42227 -0.93693 -0.21041 2.95311 3.13511 0.01544 -2.93439 0.16578 -0.01840 3.08177 3.08461 -0.09535 -3.12425 -0.00475 -1.02985 2.08965 1.07721 -2.08648 2.97606 -0.12975 -0.17899 2.99838 -0.01576 3.13386 3.13804 0.00448 -0.00514 -3.13153 3.12367 -0.00272 -3.13615 0.00438 -0.00235 3.13818 -3.12789 0.01235 -0.00112 3.13911 -0.00183 3.14104 3.14083 0.00052 0.00349 -3.13939 -3.13671 0.00360 0.00001 0.00003 0.00002 0.00000 -0.00008 -0.00001 0.00017 0.00001 -0.00004 0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00004 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00003 -0.00009 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00003 0.00003 0.00000 -0.00003 0.00002 -0.00002 0.00000 -0.00003 0.00004 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00004 0.00000 0.00004 0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00005 0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00006 -0.00003 -0.00003 0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00004 0.00000 0.00002 -0.00005 -0.00007 -0.00008 -0.00001 -0.00002 0.00009 0.00005 0.00002 -0.00003 0.00003 0.00005 0.00001 0.00002 0.00001 0.00002 0.00003 0.00004 0.00074 0.00072 0.00079 0.00078 0.00007 0.00003 0.00002 -0.00002 0.00003 -0.00002 0.00008 0.00003 -0.00003 -0.00003 0.00000 0.00001 -0.00007 -0.00006 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00004 0.00017 0.00005 -0.00001 -0.00017 0.00003 0.00058 -0.00012 -0.00008 0.00008 0.00006 -0.00002 -0.00002 0.00002 -0.00005 -0.00001 0.00002 0.00000 0.00005 0.00004 0.00000 -0.00003 0.00001 0.00000 -0.00004 0.00011 -0.00026 0.00016 -0.00057 0.00000 -0.00011 -0.00005 0.00002 0.00002 0.00011 0.00005 0.00002 -0.00008 -0.00009 0.00001 0.00008 0.00014 -0.00004 -0.00008 0.00020 -0.00015 -0.00005 -0.00005 0.00009 -0.00004 -0.00006 0.00012 -0.00006 0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00003 0.00001 -0.00002 0.00001 0.00003 0.00007 0.00003 -0.00040 -0.00009 -0.00086 -0.00077 -0.00005 -0.00008 -0.00008 -0.00010 0.00004 0.00038 0.00013 0.00047 -0.00004 0.00007 0.00000 0.00003 -0.00012 -0.00009 0.00005 0.00007 0.00048 0.00037 0.00052 0.00041 0.00001 -0.00007 -0.00003 -0.00010 0.00005 0.00016 0.00009 0.00020 -0.00009 -0.00004 -0.00002 0.00003 -0.00005 0.00000 -0.00016 -0.00011 0.00007 0.00009 0.00002 0.00003 0.00002 0.00000 -0.00003 -0.00005 0.00006 0.00018 0.00006 0.00000 -0.00021 0.00003 0.00062 -0.00009 -0.00007 0.00010 0.00007 -0.00003 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00005 0.00004 0.00000 -0.00004 0.00002 0.00000 -0.00003 0.00006 -0.00022 0.00016 -0.00057 -0.00001 -0.00010 -0.00005 0.00002 0.00001 0.00012 0.00003 0.00004 -0.00007 -0.00012 0.00004 0.00008 0.00012 -0.00005 -0.00006 0.00026 -0.00017 -0.00008 -0.00002 0.00006 -0.00004 -0.00004 0.00011 -0.00007 0.00001 0.00001 -0.00002 0.00002 -0.00006 0.00004 0.00000 -0.00002 0.00001 0.00002 0.00006 0.00000 -0.00036 -0.00009 -0.00084 -0.00082 -0.00012 -0.00016 -0.00009 -0.00013 0.00013 0.00043 0.00014 0.00044 0.00000 0.00013 0.00001 0.00005 -0.00010 -0.00007 0.00007 0.00011 0.00121 0.00109 0.00131 0.00119 0.00007 -0.00004 -0.00001 -0.00012 0.00008 0.00013 0.00017 0.00022 -0.00013 -0.00007 -0.00002 0.00004 -0.00012 -0.00006 -0.00017 -0.00011 0.00008 0.00010 0.00002 0.00003 0.00001 0.00000 -0.00005 -0.00007 3.44954 3.56456 3.45963 3.17979 2.63443 2.35536 2.70363 2.71109 2.66788 2.49591 2.88060 2.08015 2.08117 2.77263 2.69934 2.69674 2.07407 2.65430 2.65112 2.67076 2.06462 2.66567 2.06556 2.06737 1.61131 2.00717 2.17903 2.07683 1.99663 1.87936 1.92109 1.91355 1.92104 1.91489 1.91363 2.16361 2.17524 1.94411 2.10329 2.17507 2.00476 2.12740 1.91301 2.24204 2.12075 2.14334 2.01852 2.09477 2.03650 2.15189 2.08674 2.03897 2.15738 2.07716 2.09494 2.11109 2.07485 2.08000 2.12833 2.10033 2.08902 2.09383 -0.00410 -2.09836 2.07841 -3.09167 0.01200 2.42143 -0.93775 -0.21052 2.95295 3.13502 0.01531 -2.93426 0.16621 -0.01825 3.08221 3.08461 -0.09523 -3.12424 -0.00471 -1.02996 2.08958 1.07728 -2.08636 2.97727 -0.12866 -0.17768 2.99957 -0.01569 3.13383 3.13802 0.00436 -0.00506 -3.13139 3.12384 -0.00249 -3.13628 0.00431 -0.00237 3.13822 -3.12801 0.01229 -0.00130 3.13900 -0.00175 3.14114 3.14085 0.00056 0.00350 -3.13939 -3.13676 0.00353 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000174 0.000024 0.003547 0.000903 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.165865e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 3 4 5 6 6 6 7 8 8 8 10 10 10 12 13 14 15 15 16 16 17 13 8 11 11 14 9 7 9 11 12 9 18 19 12 13 14 20 15 16 17 21 17 22 23 1.8254 1.8862 1.8307 1.6827 1.3942 1.2464 1.4304 1.4347 1.4118 1.3207 1.5243 1.1008 1.1013 1.4672 1.4284 1.427 1.0975 1.4046 1.4029 1.4133 1.0926 1.4106 1.093 1.094 -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 = 0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 8 7 7 9 6 2 2 2 9 9 18 5 5 6 12 12 13 2 2 3 7 7 10 1 1 10 4 4 10 13 13 17 14 14 17 15 15 16 2 6 6 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 9 11 11 12 9 18 19 18 19 19 6 8 8 13 14 14 3 6 6 10 20 20 10 15 15 10 16 16 17 21 21 17 22 22 16 23 23 92.3231 114.9985 124.8616 118.9846 114.4316 107.6799 110.076 109.6415 110.0664 109.7145 109.636 123.9637 124.6298 111.3936 120.5164 124.6198 114.8597 121.8839 109.6102 128.4632 121.4953 122.8142 115.6569 120.0225 116.6793 123.2968 119.5642 116.818 123.6125 119.012 120.0306 120.9574 118.8787 119.179 121.9423 120.3398 119.6932 119.967 -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 = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 11 11 11 8 8 9 11 7 7 11 11 7 7 9 9 6 6 2 2 18 18 19 19 13 13 14 14 12 12 14 14 12 12 13 13 1 1 10 10 4 4 10 10 13 13 21 21 14 14 22 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 8 8 8 11 11 7 7 9 9 9 9 11 11 11 11 12 12 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 9 18 19 3 6 12 12 5 8 5 8 2 3 2 3 10 20 5 6 5 6 5 6 7 20 7 20 1 15 1 15 4 16 4 16 17 21 17 21 17 22 17 22 16 23 16 23 15 23 15 -0.2364 -120.2305 119.084 -177.119 0.6925 138.7859 -53.6823 -12.0554 169.2005 179.6288 0.8846 -168.1283 9.4983 -1.0541 176.5725 176.7353 -5.4633 -179.0065 -0.2724 -59.0063 119.7279 61.7196 -119.5463 170.5158 -7.4343 -10.2554 171.7944 -0.9032 179.557 179.7963 0.2565 -0.2948 -179.4233 178.9729 -0.1556 -179.6884 0.2507 -0.1344 179.8047 -179.2151 0.7073 -0.0644 179.858 -0.1051 179.9685 179.9564 0.03 0.2001 -179.8738 -179.7201 -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|-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 0 0 0 0 0 0 0 0 0 282.70120319999984 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2.800269 4.030179 4.317146 2.537889 2.126034 4.772483 3.766283 2.179858 2.814573 1.097547 2.682468 3.498253 4.084789 4.671161 4.896737 5.219988 5.654151 0.000000 2.854423 9.203883 6.881490 5.288009 8.141407 6.990196 5.862532 9.350865 8.074646 3.473060 7.432773 4.682738 2.168542 3.894546 1.092552 3.444669 2.186229 9.780956 10.128314 4.750808 0.000000 5.724296 8.955314 7.210754 2.581151 6.937803 6.441420 5.022592 8.632855 7.199035 3.467170 7.281610 4.720336 3.899708 2.158243 3.451937 1.093040 2.194568 9.335782 8.985648 5.621826 4.366428 0.000000 4.931802 10.078326 7.900938 4.554549 8.421517 7.619872 6.252842 9.983005 8.568463 3.968518 8.285679 5.435052 3.420154 3.417161 2.173935 2.174497 1.094006 10.559044 10.552062 5.969179 2.517250 2.535462 0.000000 0.5908508 0.1965025 0.1687734 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= 199 199 199 199 199 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 8001 NPrTT= 39712 LenC2= 6731 LenP2D= 21203. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.93D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 197 198 198 198 198 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1924.00362707850 -1923.65724944507 0.346377633427 -1924.20762691250 -0.550377467424 -1924.24483521341 -0.037208300912 -1924.28522844011 -0.040393226702 -1924.28817960852 -0.002951168409 -1924.28849803481 -0.000318426295 -1924.28855971111 -0.000061676292 -1924.28856972238 -0.000010011276 -1924.28857117103 -0.000001448645 -1924.28857455121 -0.000003380186 -1924.28857472212 -0.000000170910 -1924.28857462826 0.000000093861 -1924.28857497076 -0.000000342501 -1924.28857500581 -0.000000035041 -1924.28857500707 -0.000000001262 -1924.28857500734 -0.000000000269 -1924.28857500739 -0.000000000052 -1924.28857500740 -0.000000000011 -1924.28857501 19 1.919068224808e+03 -7.533364081788e+03 2.197362566747e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886325. IVT= 148376 IEndB= 148376 NGot= 402653184 MDV= 175201628 LenX= 175201628 LenY= 175158751 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.50268262e-01 -5.94445537e-03 3.34331960e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 16 16 9 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.014270922 0.044855440 -0.008471628 0.034881041 0.006780255 -0.020192087 -0.016790231 0.010256477 -0.054284221 0.036234061 -0.044457901 -0.002859933 -0.030001039 -0.014927114 0.061778586 0.007888231 -0.001249759 0.008391002 -0.001520380 -0.005307565 0.010903977 0.015197767 -0.005085568 0.026391105 0.014078496 0.012540685 -0.057548689 0.000154038 0.000291987 0.001421266 0.001588142 -0.006258052 0.032702370 -0.011641210 0.002188275 -0.011108166 -0.011558933 -0.028735061 0.002892655 -0.028003080 0.030906373 0.004391078 -0.008886820 0.005686051 0.001010944 -0.001836475 -0.006103713 0.001437942 -0.009853544 -0.000168983 0.002193765 -0.005312871 -0.002569639 -0.003203067 -0.005659507 0.003102492 -0.001980040 0.007632946 -0.000881907 0.005944471 -0.000695603 0.002069235 0.000052526 0.001742907 -0.002774394 -0.000227666 -0.001908857 -0.000157613 0.000363808 0.061778586 0.019033777 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1924.31439707739 -1924.31454673219 -0.000149654799 -1924.31454689987 -0.000000167683 -1924.31454763290 -0.000000733024 -1924.31465100188 -0.000103368980 -1924.31465117873 -0.000000176849 -1924.31465095201 0.000000226719 -1924.31465129921 -0.000000347208 -1924.31465132458 -0.000000025368 -1924.31465132649 -0.000000001909 -1924.31465132663 -0.000000000144 -1924.31465132669 -0.000000000058 -1924.31465132672 -0.000000000023 -1924.31465133 13 1.917907492542e+03 -7.488423245924e+03 2.175593053358e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886325. IVT= 148376 IEndB= 148376 NGot= 402653184 MDV= 175201628 LenX= 175201628 LenY= 175158751 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.730672 -88.133625 -88.073489 -24.293923 -18.783362 -14.114095 -14.066396 -10.046666 -10.028767 -10.024821 -10.003088 -9.981015 -9.969684 -9.967937 -9.952336 -9.946557 -9.944280 -9.209650 -7.734587 -7.675339 -7.035503 -7.021614 -7.021280 -5.757468 -5.752968 -5.744100 -5.698628 -5.692278 -5.685890 -1.127577 -1.007273 -0.957382 -0.857206 -0.838990 -0.791618 -0.764420 -0.737471 -0.724681 -0.701867 -0.646098 -0.634673 -0.595354 -0.584949 -0.573948 -0.529568 -0.496295 -0.478026 -0.469404 -0.457430 -0.450371 -0.436481 -0.427417 -0.420852 -0.418808 -0.400610 -0.392053 -0.377851 -0.369676 -0.366127 -0.361007 -0.345551 -0.344868 -0.334513 -0.328434 -0.311341 -0.298970 -0.280476 -0.257549 -0.247526 -0.247113 -0.232465 -0.223122 -0.206675 -0.121206 -0.107735 -0.071441 -0.050785 -0.047065 -0.043112 -0.026683 -0.007263 0.046119 0.047829 0.068864 0.075602 0.095628 0.106112 0.112950 0.122223 0.126429 0.132356 0.148771 0.162109 0.181992 0.185187 0.208894 0.220961 0.228823 0.233718 0.234776 0.239596 0.244463 0.263564 0.276438 0.290777 0.300772 0.306574 0.309663 0.317819 0.322225 0.331893 0.333279 0.344186 0.354224 0.359244 0.360629 0.367346 0.372974 0.381518 0.390135 0.394970 0.409862 0.416018 0.446153 0.466129 0.473133 0.483358 0.502003 0.507572 0.511780 0.522370 0.538415 0.548664 0.552588 0.569856 0.573011 0.582621 0.607168 0.615315 0.632758 0.643896 0.645956 0.661827 0.672324 0.693362 0.713658 0.720571 0.756019 0.759401 0.774681 0.804132 0.813542 0.850756 0.866429 0.878103 0.898285 0.910421 0.929350 0.930837 0.950978 0.962507 1.000318 1.021168 1.030967 1.063129 1.072251 1.103763 1.141878 1.164649 1.188377 1.210398 1.267279 1.324566 1.396932 1.470034 1.629669 1.934977 5.078552 5.084595 5.109872 5.149236 5.172352 5.184760 5.854326 5.886146 5.909477 7.298587 7.453718 8.812015 22.225510 22.348896 22.394162 22.494294 22.519780 22.559179 22.560468 22.610159 22.644358 22.731930 31.406462 31.483384 41.504596 52.975740 191.528857 191.711948 217.715838 137.016836 121.095967 121.096027 37.167210 29.116868 22.045508 22.046757 15.957167 15.958226 15.956479 15.955750 15.953433 15.953679 15.954520 15.955988 15.954530 15.954101 21.398174 18.392698 18.391394 20.479106 20.497721 20.497522 17.453890 17.459904 17.472979 17.450343 17.462862 17.470024 3.654010 2.307207 2.338819 1.875165 1.929423 2.338523 1.919831 1.930375 1.884258 2.086812 2.257650 1.754579 1.908937 1.820337 1.728376 1.712750 1.550948 1.911443 1.479819 1.457035 1.689482 1.559831 1.551598 1.799295 1.781989 2.325386 1.519682 1.921104 1.827016 1.708500 2.029695 2.043173 1.766804 2.593543 1.397044 1.922983 2.336952 1.973895 1.749738 2.360960 1.776136 1.979035 1.938628 1.989316 1.750221 2.014986 1.660153 2.119994 2.750403 2.124321 1.915640 2.486487 2.512706 2.661776 2.144944 1.999355 1.692576 1.630852 1.481807 1.318980 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57.393052 57.382441 80.082589 80.057423 105.845303 135.434570 495.081835 495.276028 561.957540 1.917907492542D+03 PT3554.100S 2018-03-21T10:01:42.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl S S F O N N C C C C C C C C C C H H H H H H 0.018027 0.369514 0.190658 -0.145752 -0.099355 -0.179530 0.092248 -0.827561 0.321407 0.280976 -0.533328 -0.325688 -0.292215 0.252997 -0.243467 -0.397283 -0.161985 0.309921 0.311286 0.295958 0.259592 0.262189 0.241388 0.00000 -14.11409 -14.06640 -10.04667 -10.02877 -10.02482 -10.00309 -9.98102 -9.96968 -9.96794 -9.95234 -9.94656 -9.94428 -9.20965 -7.73459 -7.67534 -7.03550 -7.02161 -7.02128 -5.75747 -5.75297 -5.74410 -5.69863 -5.69228 -5.68589 -1.12758 -1.00727 -0.95738 -0.85721 -0.83899 -0.79162 -0.76442 -0.73747 -0.72468 -0.70187 -0.64610 -0.63467 -0.59535 -0.58495 -0.57395 -0.52957 -0.49630 -0.47803 -0.46940 -0.45743 -0.45037 -0.43648 -0.42742 -0.42085 -0.41881 -0.40061 -0.39205 -0.37785 -0.36968 -0.36613 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0.09628 0.15629 0.03826 -0.15464 -0.28677 -0.49713 -0.30132 -0.58298 0.72060 1.81025 1.82569 0.53403 0.50454 0.25027 -0.37422 -0.02759 -0.26279 -0.90960 0.03037 0.20429 0.31411 -0.35914 0.15074 0.04424 -0.54849 -0.28670 -0.68767 1.14798 -1.42152 -1.34547 0.29784 0.21810 -0.19284 -0.59466 1.85237 -1.27450 -0.25131 -1.07562 -0.82982 -0.16011 -0.58379 -0.33954 0.19597 -0.92065 -0.74412 -0.14082 0.11352 -0.29369 0.40498 -0.18866 -0.25047 0.09255 -0.42049 -0.54795 0.41244 -0.15945 0.37173 -0.06902 0.35586 -0.03476 0.23138 1.05102 -0.86418 0.30470 -0.53488 -2.23917 2.66021 0.24138 -0.04201 0.73287 -0.27223 -0.99605 3.02599 0.13512 0.00656 -0.34744 0.00248 -0.00503 -0.00223 -0.01462 0.00610 -0.00104 0.00256 -0.06219 -0.02514 -0.01965 -0.00365 -0.11564 -0.06841 0.00117 0.00148 -0.10786 -0.01093 -0.02836 -0.00468 -0.01976 0.07358 -0.03502 -0.00839 0.00366 0.00061 -0.03926 -0.00369 -0.00053 -0.02630 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74384 1.22400 0.97488 1.00987 1.09129 0.93398 1.80194 1.78413 1.80123 0.22711 0.22877 0.22772 0.91546 0.68627 0.90068 0.92567 0.60979 0.94289 0.74112 1.22722 0.97919 1.00671 1.09950 0.85484 1.79209 1.80882 1.79272 0.21153 0.20915 0.21153 0.62142 0.83325 0.63023 0.40335 0.84941 0.41366 0.74107 1.22732 0.97797 1.00850 1.08108 0.86050 1.80490 1.79741 1.79305 0.21015 0.21207 0.21252 0.77898 0.66949 0.62176 0.73251 0.71554 0.40089 1.13100 0.86127 1.03009 0.91644 1.31224 1.22895 1.37110 0.42550 0.39464 0.48668 1.13257 0.85909 0.98453 0.84971 1.29318 1.00109 1.06771 0.39991 0.33660 0.23666 1.15934 0.83090 0.84137 0.68346 0.93182 1.11057 0.99288 0.15735 0.37143 0.06076 1.16007 0.82989 0.91380 0.83747 0.78967 1.07016 0.95339 -0.06066 0.23223 0.24461 1.17427 0.81416 0.71838 0.82957 0.90211 0.96008 0.81851 0.14668 0.29320 0.12029 1.17456 0.81414 0.79687 0.19196 0.88218 0.75121 0.84225 0.07309 0.13042 0.03700 1.17428 0.81395 0.75051 0.42654 0.90825 0.88766 0.83596 -0.10123 -0.24453 0.18646 1.17461 0.81414 0.77947 0.63749 0.86610 0.76391 0.87999 0.20381 0.28055 0.11284 1.17444 0.81396 0.77845 0.50948 0.89295 0.92034 0.76233 -0.01774 0.24144 0.20017 1.17451 0.81382 0.74584 0.71799 0.94044 0.76751 0.81651 0.07791 -0.03869 0.23440 1.17452 0.81380 0.78205 0.34092 0.86658 0.79591 0.81899 -0.00438 -0.00347 0.16722 1.17436 0.81411 0.75309 0.52125 0.90665 0.92662 0.79168 0.03053 0.10686 0.21730 1.17433 0.81414 0.75214 0.54159 0.89787 0.94338 0.79557 0.04695 0.16674 0.23938 1.17443 0.81415 0.76058 0.51723 0.95019 0.89595 0.75098 0.13428 -0.03334 0.21002 0.50185 0.19141 0.50084 0.19002 0.50530 0.21334 0.51003 0.22341 0.50769 0.22434 0.51287 0.23955 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl S S F O N N C C C C C C C C C C H H H H H H -0.029500 0.314254 0.154303 -0.157921 -0.161060 -0.139891 0.029376 -0.777234 0.306313 0.362158 -0.512911 -0.275814 -0.250238 0.247853 -0.242458 -0.372098 -0.174488 0.306741 0.309146 0.281360 0.266554 0.267973 0.247581 0.00000 -9.28467950e-01 3.00281618e-01 1.92561488e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3599 0.7632 0.4894 2.5281 -82.8957 -119.1738 -133.0334 3.1498 6.0071 4.0686 28.8053 -7.4729 -21.3324 3.1498 6.0071 4.0686 -126.6791 -118.1442 70.2838 -39.9185 -55.7590 64.4632 -52.7587 -34.3348 29.3430 15.4014 -5138.6713 -1174.8505 -1180.0439 -0.3903 259.0697 9.4156 250.6143 31.0798 281.8658 -1166.4181 -1298.7374 -384.6021 88.1266 25.1067 9.8684 0 -1924.3146513 5.792E-9 4.256E-5 21.416019,-5.5558864,-15.8601327,2.3418141,4.4661011,3.0248794 C01 [X(C10H6Cl1F1N2O1S2)] -0.9284679 0.3002816 0.1925615 @ 0.000021197 0.000001130 -0.000003532 0.000027772 0.000013323 -0.000016593 -0.000017257 0.000007014 0.000007326 -0.000040230 0.000074440 -0.000019613 0.000003551 0.000001376 -0.000003452 0.000198975 0.000080633 -0.000077412 -0.000158891 -0.000091708 0.000044695 0.000014763 -0.000008674 0.000031781 -0.000025466 -0.000005803 0.000039443 -0.000065084 -0.000000750 -0.000011340 -0.000032918 -0.000025834 0.000017445 0.000010691 0.000025531 -0.000007901 0.000021899 0.000000915 0.000002250 0.000074827 -0.000079673 0.000033502 0.000001749 0.000002217 -0.000001458 -0.000037088 0.000023023 -0.000014621 0.000002592 -0.000023193 0.000008294 -0.000006030 0.000002328 -0.000008250 -0.000005678 0.000000849 -0.000003861 0.000010129 0.000006195 -0.000012365 -0.000000234 -0.000000391 -0.000002106 0.000002284 -0.000004391 0.000001854 -0.000001553 0.000001444 -0.000004087 282.70120319999984 AuxInfo=1/0/N:17,15,16,12,8,10,13,14,9,11,1,4,7,6,5,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.2,15.1,16.1/rA:23ClSS1FO1NN2CC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s2;s5s6s8;;s2s3s6;s7s10;s1s10;s4s10;s13;s14;s15s16;s8;s8;s12;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000276653 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H6ClFN2OS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.70120319999984 0 1 AuxInfo=1/0/N:17,15,16,12,8,10,13,14,9,11,1,4,7,6,5,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.2,15.1,16.1/rA:23ClSS1FO1NN2CC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s2;s5s6s8;;s2s3s6;s7s10;s1s10;s4s10;s13;s14;s15s16;s8;s8;s12;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3813.inp" -scrdir="/scratch/" chk=000276653-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 000276653 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 32 32 19 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 1 0 2 2 0 0 0 0 0 0 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 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| 0.000193 0.000046 0.020091 0.007246 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.334839e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1470.6080285881 206 468 206 73 73 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.70120319999984 AuxInfo=1/0/N:17,15,16,12,8,10,13,14,9,11,1,4,7,6,5,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.2,15.1,16.1/rA:23ClSS1FO1NN2CC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s2;s5s6s8;;s2s3s6;s7s10;s1s10;s4s10;s13;s14;s15s16;s8;s8;s12;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.899187 0.000000 4.779259 3.072003 0.000000 5.262761 6.537109 5.279580 0.000000 6.555344 3.979625 5.147821 4.570192 0.000000 5.079112 2.660775 2.789256 4.059345 2.368512 0.000000 4.406278 4.049755 3.285673 2.713268 2.758794 1.430375 0.000000 7.246474 1.886187 4.334680 6.125160 2.456890 2.444855 3.747614 0.000000 6.212089 2.761805 4.069120 4.734794 1.246392 1.434694 2.416356 1.524308 0.000000 2.825192 6.144634 4.299915 2.437937 4.894270 3.700079 2.433459 6.100042 4.768459 0.000000 5.278243 1.830729 1.682670 4.997275 3.615543 1.411819 2.519485 2.681271 2.452473 4.380569 0.000000 3.103043 4.709477 3.181270 2.948511 3.850417 2.313660 1.320729 4.719195 3.487204 1.467205 2.981019 0.000000 1.825385 7.089678 4.963432 3.696895 6.083657 4.822514 3.718247 7.196294 5.931450 1.428443 5.320170 2.514278 0.000000 4.113485 6.923798 5.226031 1.394191 5.205638 4.392481 2.975440 6.694481 5.284020 1.427047 5.215520 2.562854 2.406416 0.000000 2.758135 8.454036 6.226467 4.195462 7.232707 6.131402 4.920227 8.517353 7.195642 2.493241 6.664991 3.822841 1.404596 2.802069 0.000000 4.631348 8.311878 6.440416 2.382578 6.498031 5.792751 4.375906 8.089470 6.662013 2.494200 6.579419 3.855989 2.807071 1.402884 2.449758 0.000000 4.084780 8.990634 6.867702 3.675407 7.404415 6.533170 5.177213 8.904797 7.503242 2.874516 7.202002 4.341134 2.428120 2.422699 1.413283 1.410633 0.000000 7.548534 2.488946 5.048212 6.896215 2.800424 3.178931 4.446582 1.100781 2.164870 6.680084 3.433197 5.293084 7.670859 7.369094 9.007998 8.747309 9.482298 0.000000 8.173456 2.483363 5.008756 6.420281 2.810789 3.174519 4.341892 1.101317 2.160789 6.767277 3.420250 5.460006 7.964313 7.179767 9.237209 8.556819 9.493246 1.799832 0.000000 2.556958 4.490775 2.800269 4.030179 4.317146 2.537889 2.126033 4.772483 3.766283 2.179859 2.814572 1.097546 2.682469 3.498253 4.084789 4.671161 4.896738 5.219988 5.654151 0.000000 2.854424 9.203883 6.881490 5.288009 8.141407 6.990196 5.862532 9.350865 8.074647 3.473060 7.432773 4.682738 2.168542 3.894545 1.092553 3.444669 2.186229 9.780956 10.128314 4.750809 0.000000 5.724296 8.955314 7.210754 2.581151 6.937803 6.441420 5.022592 8.632855 7.199036 3.467170 7.281610 4.720336 3.899708 2.158244 3.451937 1.093040 2.194568 9.335782 8.985649 5.621827 4.366428 0.000000 4.931802 10.078326 7.900938 4.554549 8.421517 7.619873 6.252843 9.983005 8.568464 3.968518 8.285679 5.435052 3.420154 3.417161 2.173936 2.174497 1.094006 10.559044 10.552062 5.969180 2.517250 2.535462 0.000000 C10H6ClFN2OS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.70120319999984 AuxInfo=1/0/N:17,15,16,12,8,10,13,14,9,11,1,4,7,6,5,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.2,15.1,16.1/rA:23ClSS1FO1NN2CC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s6;s2;s5s6s8;;s2s3s6;s7s10;s1s10;s4s10;s13;s14;s15s16;s8;s8;s12;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.5908508 0.1965025 0.1687734 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= 8001 NPrTT= 39712 LenC2= 6731 LenP2D= 21203. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.93D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 199 199 199 199 199 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1924.03129770985 -1923.25684927501 0.774448434837 -1923.80703725918 -0.550187984167 -1924.21605852057 -0.409021261390 -1924.25428459068 -0.038226070114 -1924.30561799276 -0.051333402079 -1924.31224124882 -0.006623256055 -1924.31436683823 -0.002125589415 -1924.31462919028 -0.000262352044 -1924.31465352938 -0.000024339106 -1924.31465600114 -0.000002471759 -1924.31468467455 -0.000028673404 -1924.31468433991 0.000000334630 -1924.31468471218 -0.000000372267 -1924.31468489142 -0.000000179235 -1924.31468494828 -0.000000056866 -1924.31468495019 -0.000000001906 -1924.31468495030 -0.000000000108 -1924.31468495035 -0.000000000054 -1924.31468495038 -0.000000000026 -1924.31468495 20 1.917907278938e+03 -7.488422538025e+03 2.175592545549e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886657. IVT= 148708 IEndB= 148708 NGot= 402653184 MDV= 175201296 LenX= 175201296 LenY= 175158419 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= 21321 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231745175. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.35D-14 1.39D-09 XBig12= 7.41D+02 1.29D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.35D-14 1.39D-09 XBig12= 2.39D+02 3.64D+00. 69 vectors produced by pass 2 Test12= 1.35D-14 1.39D-09 XBig12= 2.92D+00 2.95D-01. 69 vectors produced by pass 3 Test12= 1.35D-14 1.39D-09 XBig12= 4.26D-03 1.07D-02. 68 vectors produced by pass 4 Test12= 1.35D-14 1.39D-09 XBig12= 3.51D-06 1.57D-04. 23 vectors produced by pass 5 Test12= 1.35D-14 1.39D-09 XBig12= 4.48D-10 2.43D-06. 3 vectors produced by pass 6 Test12= 1.35D-14 1.39D-09 XBig12= 1.10D-13 5.80D-08. 2 vectors produced by pass 7 Test12= 1.35D-14 1.39D-09 XBig12= 2.08D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 372 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.418 -2.102 173.289 -13.520 11.038 107.571 517.782 -40.501 427.725 -45.645 62.725 225.484 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1244.700S 2018-03-21T10:07:00.000+01:00 -100.73067 -88.13364 -88.07351 -24.29392 -18.78337 -14.11410 -14.06639 -10.04667 -10.02877 -10.02482 -10.00309 -9.98102 -9.96968 -9.96794 -9.95233 -9.94656 -9.94428 -9.20965 -7.73460 -7.67536 -7.03550 -7.02162 -7.02128 -5.75748 -5.75298 -5.74411 -5.69864 -5.69229 -5.68591 -1.12758 -1.00728 -0.95738 -0.85721 -0.83899 -0.79162 -0.76442 -0.73748 -0.72468 -0.70187 -0.64610 -0.63467 -0.59536 -0.58495 -0.57395 -0.52957 -0.49629 -0.47803 -0.46941 -0.45743 -0.45037 -0.43648 -0.42742 -0.42085 -0.41881 -0.40061 -0.39206 -0.37785 -0.36967 -0.36613 -0.36101 -0.34556 -0.34487 -0.33451 -0.32844 -0.31134 -0.29897 -0.28048 -0.25755 -0.24753 -0.24712 -0.23247 -0.22313 -0.20669 -0.12121 -0.10774 -0.07144 -0.05079 -0.04706 -0.04311 -0.02669 -0.00727 0.04612 0.04783 0.06886 0.07560 0.09562 0.10611 0.11296 0.12222 0.12642 0.13236 0.14877 0.16211 0.18199 0.18518 0.20888 0.22095 0.22881 0.23368 0.23474 0.23957 0.24444 0.26353 0.27643 0.29077 0.30074 0.30655 0.30964 0.31782 0.32221 0.33190 0.33328 0.34420 0.35421 0.35923 0.36066 0.36733 0.37296 0.38153 0.39013 0.39498 0.40987 0.41601 0.44617 0.46612 0.47310 0.48333 0.50200 0.50755 0.51176 0.52237 0.53841 0.54864 0.55257 0.56982 0.57300 0.58261 0.60717 0.61535 0.63272 0.64390 0.64594 0.66187 0.67234 0.69337 0.71363 0.72057 0.75602 0.75938 0.77468 0.80413 0.81355 0.85080 0.86644 0.87810 0.89827 0.91041 0.92935 0.93085 0.95098 0.96250 1.00033 1.02117 1.03096 1.06312 1.07225 1.10372 1.14182 1.16466 1.18838 1.21037 1.26725 1.32454 1.39691 1.47003 1.62961 1.93500 5.07852 5.08459 5.10982 5.14921 5.17232 5.18474 5.85436 5.88614 5.90951 7.29857 7.45371 8.81201 22.22551 22.34889 22.39416 22.49429 22.51978 22.55918 22.56046 22.61016 22.64436 22.73193 31.40646 31.48339 41.50459 52.97574 191.52884 191.71193 217.71584 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl S S F O N N C C C C C C C C C C H H H H H H -0.029502 0.314322 0.154272 -0.157916 -0.161057 -0.139839 0.029497 -0.777333 0.306348 0.362149 -0.512912 -0.275981 -0.250307 0.247786 -0.242431 -0.372064 -0.174439 0.306765 0.309164 0.281386 0.266559 0.267965 0.247569 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl S S F O N N C C C C C C C C C C -0.029502 0.314322 0.154272 -0.157916 -0.161057 -0.139839 0.029497 -0.161404 0.306348 0.362149 -0.512912 0.005405 -0.250307 0.247786 0.024128 -0.104100 0.073130 0.00000 9.32227063e-01 -9.71693441e-02 3.32738007e-01 2.78417517e+02 -2.10185258e+00 1.73288767e+02 -1.35195604e+01 1.10376609e+01 1.07571253e+02 -4.0932 -0.0029 -0.0021 -0.0015 2.4173 4.4060 15.8399 39.7657 43.4322 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3088 39.7488 43.4218 76.9776 84.7322 112.9847 143.1152 169.0913 197.1711 221.1677 239.3524 283.5468 292.6176 365.2732 368.0023 382.0801 393.8356 456.1426 498.7181 501.4139 505.5863 520.7662 539.2880 557.4643 585.9113 614.0438 682.1599 725.7089 728.2468 788.9599 805.3543 834.2643 888.1808 890.3786 894.1198 945.7824 970.1091 971.9594 1034.4303 1065.4599 1118.8416 1137.7913 1180.1562 1187.3329 1213.5014 1215.7722 1236.0543 1248.7983 1349.5211 1387.1181 1422.6043 1423.6422 1450.0325 1549.5360 1573.9751 1604.8959 1656.4525 3050.2190 3111.1705 3123.2819 3159.4953 3180.9803 3191.0628 14.8138 8.2915 9.6028 14.5299 15.2519 3.0917 6.5801 8.1372 7.7908 5.1758 9.0167 7.6273 12.7163 7.2493 9.2003 10.7325 18.3301 7.5835 8.8195 7.9678 10.5872 4.0457 6.9458 4.8967 4.3545 7.0658 6.8691 5.0725 3.1759 1.6012 5.6287 7.6195 2.4893 1.3782 2.8744 1.7437 1.3562 5.0957 10.0475 1.9389 1.1602 2.4359 2.0614 2.5071 4.7510 3.0602 1.5310 2.2663 2.4918 2.6749 1.0802 2.5481 3.4670 6.3942 5.8037 8.1479 12.7835 1.0569 1.0900 1.1068 1.0881 1.0930 1.0996 0.0020 0.0077 0.0107 0.0507 0.0645 0.0233 0.0794 0.1371 0.1785 0.1492 0.3044 0.3613 0.6415 0.5699 0.7341 0.9231 1.6751 0.9296 1.2924 1.1803 1.5945 0.6464 1.1902 0.8966 0.8808 1.5697 1.8833 1.5740 0.9924 0.5872 2.1510 3.1245 1.1570 0.6437 1.3539 0.9190 0.7520 2.8363 6.3345 1.2968 0.8557 1.8580 1.6916 2.0824 4.1221 2.6650 1.3781 2.0824 2.6738 3.0324 1.2880 3.0427 4.2950 9.0456 8.4713 12.3648 20.6661 5.7935 6.2159 6.3611 6.3997 6.5164 6.5969 0.0940 1.7951 4.0175 0.6311 2.1477 8.6654 3.9651 5.1787 0.4832 5.1768 2.8734 12.3249 1.8228 7.5615 1.1370 14.8510 1.9641 29.0684 8.1011 10.5720 5.8789 1.0834 2.4755 1.2498 0.3234 15.3477 2.0730 2.8489 23.4869 62.3161 36.2911 32.4685 8.6136 0.2665 48.5638 19.4861 1.5927 8.0970 21.4847 1.6015 3.1175 1.7353 119.0708 145.4565 311.8084 153.8456 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