Gaussian 09 GINC-KIMIK2072 CBGUSER 000288010 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 167.13710319999996 0 1 AuxInfo=1/0/N:11,10,9,8,7,6,5,2,3,4,1/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:18SFO1O1C3C3C3C3C3C3CHHHHHHH/rB:s1;s1;s1;s1;;s5s6;s5;s6;s8s9;s6;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18576.inp" -scrdir="/scratch/" chk=000288010.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 000288010 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 19 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 5 5 6 6 6 7 8 8 9 9 10 11 11 11 2 3 4 5 7 8 7 9 11 12 10 13 10 14 15 16 17 18 1.5833 1.4319 1.4317 1.7209 1.3974 1.3983 1.4041 1.4053 1.4922 1.096 1.3979 1.0955 1.3974 1.091 1.0902 1.0998 1.1014 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 7 7 7 9 5 5 6 5 5 10 6 6 10 8 8 9 6 6 6 16 16 17 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 3 4 5 4 5 5 7 8 8 9 11 11 6 12 12 10 13 13 10 14 14 9 15 15 16 17 18 17 18 18 103.3424 103.3708 101.8287 122.8091 111.3028 111.2572 119.6003 119.8315 120.5672 119.2038 120.1342 120.6587 120.0546 120.2058 119.738 119.5756 120.4662 119.9566 120.4611 119.8341 119.7047 120.1366 119.9007 119.9627 112.3119 110.9031 112.6488 106.9419 106.6721 107.0165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 4 4 1 1 8 8 1 1 7 7 9 9 11 11 7 7 11 11 7 7 7 9 9 9 5 5 13 13 6 6 14 14 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 5 5 5 5 5 5 7 7 7 7 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 7 8 7 8 7 8 6 12 6 12 10 13 10 13 5 12 5 12 10 14 10 14 16 17 18 16 17 18 9 15 9 15 8 15 8 15 -90.2538 90.1084 19.3026 -160.3352 160.1741 -19.4636 -179.9061 -0.3661 -0.2711 179.2689 179.9645 0.4382 0.3303 -179.196 -0.0203 -179.5625 -179.3572 1.1006 0.2516 -179.8258 179.5849 -0.4925 -35.6286 83.9692 -156.1099 145.0442 -95.3579 24.5629 -0.0978 179.9579 179.4309 -0.5134 -0.1932 179.751 179.884 -0.1717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 94 108 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= 3570 NPrTT= 18017 LenC2= 3348 LenP2D= 11612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 8.17D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00868 0.01408 0.01568 0.01858 0.02018 0.02069 0.02085 0.02106 0.02116 0.02123 0.02274 0.07168 0.07307 0.09387 0.13941 0.14470 0.15997 0.15999 0.16000 0.16001 0.16021 0.16153 0.17298 0.21217 0.22067 0.23881 0.24996 0.24999 0.25006 0.25193 0.25519 0.28131 0.33479 0.33687 0.33818 0.34065 0.34171 0.34243 0.34785 0.34873 0.41743 0.41793 0.45346 0.45959 0.46416 0.49546 0.85571 1.04551 RFO step: Lambda=-8.98559281D-06. 1 2 3 0.00186605 0.00000244 0.00000000 0.00000340 0.00000286 0.00000286 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 3.50317 3.03753 3.03685 3.54978 2.64829 2.64988 2.68262 2.68363 2.86508 2.06951 2.67058 2.06701 2.67160 2.07078 2.06825 2.08547 2.09123 2.08446 1.84240 1.84399 1.70334 2.13789 1.93873 1.93881 2.04718 2.04943 2.18640 2.06426 2.10046 2.11830 2.05892 2.10942 2.11481 2.02820 2.12271 2.13222 2.12611 2.07595 2.08112 2.10248 2.08492 2.09578 1.94839 1.93288 1.94663 1.87147 1.88588 1.87523 -1.57708 1.58386 0.34218 -2.78007 2.78505 -0.33719 -3.12527 0.00751 -0.00471 3.12806 3.12224 -0.00842 0.00171 -3.12895 0.00419 -3.12856 -3.11779 0.03265 -0.00108 3.13631 3.12069 -0.02511 -0.62003 1.46393 -2.73172 2.54179 -1.65744 0.43010 0.00167 -3.13749 3.13227 -0.00689 -0.00196 3.13719 -3.13933 -0.00019 0.00141 -0.00034 -0.00035 -0.00064 0.00040 0.00057 -0.00007 0.00024 0.00029 0.00009 -0.00006 0.00003 0.00012 0.00013 0.00005 0.00006 0.00010 0.00009 0.00020 0.00022 0.00002 -0.00023 -0.00004 -0.00006 0.00025 0.00025 -0.00050 -0.00011 0.00005 0.00005 0.00034 -0.00029 -0.00005 0.00019 -0.00023 0.00003 0.00004 -0.00005 0.00001 0.00003 -0.00004 0.00001 -0.00009 -0.00004 -0.00012 0.00005 0.00016 0.00006 0.00002 0.00001 0.00025 0.00024 -0.00021 -0.00022 0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00003 -0.00002 -0.00002 0.00001 -0.00003 0.00000 0.00002 0.00000 0.00003 0.00002 0.00004 0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00530 0.00080 0.00078 -0.00506 0.00050 0.00070 0.00040 0.00033 -0.00017 -0.00010 0.00040 -0.00011 0.00020 0.00028 0.00011 0.00042 0.00021 0.00047 -0.00004 0.00017 -0.00042 0.00039 -0.00012 -0.00017 0.00036 0.00045 -0.00079 0.00000 0.00005 -0.00005 0.00042 -0.00031 -0.00009 0.00049 -0.00035 -0.00011 -0.00004 -0.00004 0.00008 -0.00008 0.00018 -0.00010 0.00026 -0.00019 0.00013 -0.00023 0.00016 -0.00015 0.00103 0.00049 0.00076 0.00022 0.00109 0.00055 -0.00279 -0.00100 -0.00218 -0.00040 0.00258 -0.00042 0.00198 -0.00103 0.00201 0.00022 0.00142 -0.00037 -0.00189 -0.00084 -0.00129 -0.00024 0.00085 0.00061 0.00038 0.00024 0.00000 -0.00022 -0.00168 -0.00214 0.00135 0.00089 0.00175 0.00222 0.00070 0.00116 0.00258 -0.00033 -0.00034 -0.00166 0.00061 0.00063 -0.00069 0.00006 0.00072 0.00028 -0.00070 0.00018 0.00000 0.00003 -0.00001 -0.00023 0.00010 -0.00020 0.00101 0.00113 0.00034 -0.00159 -0.00011 -0.00011 0.00080 0.00072 -0.00151 -0.00049 0.00020 0.00028 0.00122 -0.00109 -0.00017 0.00062 -0.00091 0.00024 0.00006 -0.00021 0.00014 0.00011 -0.00031 0.00021 -0.00038 -0.00016 -0.00052 0.00015 0.00081 0.00016 0.00141 0.00105 0.00265 0.00230 0.00003 -0.00033 0.00398 -0.00004 0.00440 0.00038 -0.00416 0.00063 -0.00458 0.00022 -0.00323 0.00081 -0.00264 0.00140 0.00276 0.00043 0.00216 -0.00017 0.00062 0.00045 0.00021 0.00124 0.00107 0.00083 0.00373 0.00353 -0.00110 -0.00129 -0.00307 -0.00288 -0.00074 -0.00055 0.00787 0.00047 0.00044 -0.00672 0.00111 0.00133 -0.00029 0.00038 0.00055 0.00017 -0.00030 0.00007 0.00019 0.00031 0.00010 0.00019 0.00031 0.00027 0.00097 0.00130 -0.00008 -0.00119 -0.00022 -0.00027 0.00115 0.00117 -0.00230 -0.00049 0.00026 0.00023 0.00164 -0.00139 -0.00026 0.00111 -0.00125 0.00012 0.00002 -0.00025 0.00022 0.00002 -0.00013 0.00011 -0.00012 -0.00034 -0.00039 -0.00008 0.00096 0.00001 0.00244 0.00155 0.00342 0.00252 0.00111 0.00022 0.00119 -0.00104 0.00221 -0.00002 -0.00158 0.00021 -0.00260 -0.00081 -0.00122 0.00102 -0.00122 0.00103 0.00087 -0.00041 0.00086 -0.00041 0.00147 0.00106 0.00059 0.00149 0.00108 0.00061 0.00205 0.00140 0.00025 -0.00041 -0.00132 -0.00066 -0.00004 0.00062 3.51104 3.03800 3.03729 3.54307 2.64940 2.65121 2.68232 2.68401 2.86563 2.06969 2.67028 2.06708 2.67180 2.07109 2.06835 2.08566 2.09153 2.08473 1.84337 1.84529 1.70326 2.13670 1.93851 1.93854 2.04833 2.05060 2.18409 2.06377 2.10072 2.11853 2.06055 2.10803 2.11455 2.02931 2.12146 2.13235 2.12613 2.07570 2.08133 2.10251 2.08479 2.09589 1.94827 1.93254 1.94624 1.87139 1.88684 1.87524 -1.57464 1.58540 0.34560 -2.77754 2.78616 -0.33697 -3.12407 0.00647 -0.00250 3.12805 3.12067 -0.00821 -0.00088 -3.12976 0.00297 -3.12754 -3.11901 0.03368 -0.00021 3.13590 3.12155 -0.02552 -0.61856 1.46499 -2.73113 2.54328 -1.65636 0.43071 0.00373 -3.13609 3.13252 -0.00730 -0.00328 3.13652 -3.13938 0.00043 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001411 0.000230 0.008659 0.001867 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.836857e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 5 5 6 6 6 7 8 8 9 9 10 11 11 11 2 3 4 5 7 8 7 9 11 12 10 13 10 14 15 16 17 18 1.8538 1.6074 1.607 1.8785 1.4014 1.4023 1.4196 1.4201 1.5161 1.0951 1.4132 1.0938 1.4138 1.0958 1.0945 1.1036 1.1066 1.103 -DE/DX = 0.0014|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 2 2 2 3 3 4 1 1 7 7 7 9 5 5 6 5 5 10 6 6 10 8 8 9 6 6 6 16 16 17 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 3 4 5 4 5 5 7 8 8 9 11 11 6 12 12 10 13 13 10 14 14 9 15 15 16 17 18 17 18 18 105.5615 105.6527 97.5943 122.4921 111.081 111.0859 117.2945 117.4238 125.2714 118.2733 120.3475 121.3694 117.9672 120.861 121.1698 116.2071 121.6223 122.1674 121.8171 118.9432 119.2393 120.4634 119.4574 120.0791 111.6345 110.7461 111.5335 107.2273 108.0529 107.4427 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001 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 2 2 3 3 4 4 1 1 8 8 1 1 7 7 9 9 11 11 7 7 11 11 7 7 7 9 9 9 5 5 13 13 6 6 14 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 5 5 5 5 5 5 7 7 7 7 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 7 8 7 8 7 8 6 12 6 12 10 13 10 13 5 12 5 12 10 14 10 14 16 17 18 16 17 18 9 15 9 15 8 15 8 -90.3603 90.7484 19.6052 -159.2861 159.5716 -19.3197 -179.0646 0.4303 -0.27 179.2249 178.8913 -0.4824 0.0981 -179.2756 0.24 -179.2532 -178.6362 1.8706 -0.0618 179.6971 178.8023 -1.4388 -35.5254 83.8767 -156.516 145.6338 -94.964 24.6432 0.0959 -179.7647 179.4659 -0.3947 -0.1123 179.7475 -179.8706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-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|-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 0 167.13710319999996 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74093 1.22755 0.97467 1.00633 1.18659 0.27522 1.80168 1.80192 1.79669 0.20730 0.20660 0.20817 0.78095 0.77920 0.71191 0.43579 0.20585 0.40467 1.13100 0.86130 1.01597 0.95640 1.37876 1.40149 1.15419 0.51712 0.51260 0.40005 1.13253 0.85900 0.96334 1.00664 1.24847 0.98752 1.18020 0.45224 0.27494 0.42335 1.13253 0.85900 0.96347 1.00669 1.16937 1.06348 1.18312 0.39384 0.33011 0.42526 1.17418 0.81390 0.75047 0.54954 0.85311 0.96316 0.87717 -0.06902 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AuxInfo=1/0/N:11,10,9,8,7,6,5,2,3,4,1/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:18SFO1O1C3C3C3C3C3C3CHHHHHHH/rB:s1;s1;s1;s1;;s5s6;s5;s6;s8s9;s6;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.853796 0.000000 1.607392 2.760263 0.000000 1.607033 2.761644 2.818066 0.000000 1.878464 2.808133 2.878270 2.878068 0.000000 4.137685 4.753121 4.546812 5.271133 2.417668 0.000000 2.811928 3.550717 3.144316 4.111511 1.401415 1.419581 0.000000 2.814480 3.557314 4.112920 3.146477 1.402255 2.878950 2.489944 0.000000 4.627796 5.223625 5.408383 5.418281 2.749509 1.420114 2.437574 2.453916 0.000000 4.120206 4.742383 5.243520 4.544104 2.390350 2.476359 2.838301 1.413210 1.413751 0.000000 5.353548 5.866856 5.421409 6.627602 3.816218 1.516136 2.547298 4.394906 2.560662 3.867646 0.000000 2.917202 3.594880 2.683302 4.411496 2.176650 2.196321 1.095138 3.469250 3.443349 3.932954 2.777589 0.000000 2.934722 3.617503 4.426855 2.700795 2.184298 3.972473 3.473335 1.093816 3.457655 2.199896 5.488457 4.358348 0.000000 5.723559 6.264421 6.468267 6.476552 3.845297 2.173412 3.429242 3.439833 1.095810 2.170929 2.760272 4.352084 4.358753 0.000000 4.985693 5.541549 6.217466 5.148429 3.390786 3.462418 3.932699 2.171708 2.178893 1.094473 4.738752 5.027399 2.533942 2.497570 0.000000 5.377840 6.042400 5.123539 6.722063 4.101757 2.179522 2.734673 4.918394 3.415214 4.611250 1.103582 2.576184 5.988382 3.724035 5.550363 0.000000 5.730775 5.903051 5.807315 7.095437 4.279994 2.170702 3.032136 4.886367 3.125219 4.384870 1.106630 3.140301 5.959397 3.259437 5.227703 1.779299 0.000000 6.232290 6.831149 6.371711 7.385421 4.576339 2.177857 3.437971 4.910704 2.708937 4.109163 1.103050 3.795998 5.988555 2.482992 4.800211 1.785801 1.781332 0.000000 1.7195516 0.6069613 0.5130884 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= 131 131 131 131 131 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 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= 18017 LenC2= 3315 LenP2D= 11405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 9.56D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -917.841272350462 -917.782321754917 0.058950595545 -918.195757057520 -0.413435302603 -918.255287179551 -0.059530122031 -918.338158150099 -0.082870970548 -918.344475428405 -0.006317278305 -918.344916717545 -0.000441289141 -918.344979689997 -0.000062972452 -918.344985637403 -0.000005947406 -918.344986879050 -0.000001241647 -918.344938834733 0.000048044317 -918.344938960881 -0.000000126148 -918.344938900079 0.000000060802 -918.344938995428 -0.000000095349 -918.344938998356 -0.000000002929 -918.344938998675 -0.000000000318 -918.344938998700 -0.000000000025 -918.344938998705 -0.000000000005 -918.344938999 18 9.168203848375e+02 -3.633121034383e+03 1.063443623738e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 402653184 MDV= 364049712 LenX= 364049712 LenY= 364031847 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.66801922e+00 3.52828116e-01 1.80159399e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 9 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.097131240 0.022475006 -0.001031091 0.028104429 -0.008151054 0.139751682 0.027564721 -0.182759448 -0.073279963 0.103754205 0.155056299 -0.069121161 -0.057788490 0.012580103 0.003620226 -0.002402169 -0.002005204 -0.001669399 0.003418825 -0.011399494 0.000034796 0.012059101 0.014486920 0.000366150 -0.004741462 0.001550275 0.000613795 -0.001519474 0.008139828 0.000265442 -0.008497005 -0.010750976 -0.000610811 0.000594066 -0.000096894 -0.000408207 0.000918900 -0.000721421 -0.000293206 -0.003288359 -0.000145653 -0.000222942 0.000044480 0.003011637 -0.000048468 0.002216822 -0.002313243 -0.000975311 -0.000705818 -0.001691009 0.003423753 -0.002601534 0.002734328 -0.000415282 0.182759448 0.045908248 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -918.439151888137 -918.439172490151 -0.000020602014 -918.439110958022 0.000061532129 -918.439195132203 -0.000084174181 -918.439202805292 -0.000007673089 -918.439202883523 -0.000000078232 -918.439202896385 -0.000000012862 -918.439202924489 -0.000000028104 -918.439202924984 -0.000000000495 -918.439202924992 -0.000000000008 -918.439202924990 0.000000000001 -918.439202925 11 9.149468889635e+02 -3.553408329387e+03 1.025320155744e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 402653184 MDV= 364049712 LenX= 364049712 LenY= 364031847 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -88.338921 -24.256803 -18.809757 -18.809676 -9.990693 -9.962061 -9.957449 -9.955907 -9.951154 -9.947367 -9.921393 -7.929629 -5.949515 -5.948097 -5.946657 -1.059906 -0.995156 -0.928011 -0.832894 -0.753083 -0.733757 -0.665909 -0.655587 -0.585578 -0.561316 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121.098312 37.171874 29.117857 29.117881 15.952945 15.956616 15.954650 15.953709 15.955818 15.955099 15.955846 18.407583 17.469271 17.476837 17.477259 3.351867 3.174874 2.881983 1.544909 1.732674 1.688716 2.004123 2.022553 1.549027 1.945039 1.393181 2.096733 1.568141 2.069099 2.188842 1.633798 1.266633 0.944415 1.199997 1.133958 1.486987 1.399248 2.968888 2.932104 2.584190 2.150929 2.348256 2.504316 1.449363 1.237043 3.511872 2.480970 1.432115 2.347296 2.951157 3.032523 1.722663 1.088030 1.236383 1.184321 1.234195 1.360502 1.202111 1.204472 1.015749 1.070218 1.140920 1.386984 1.300202 1.325349 1.328249 1.237308 1.612906 1.697881 1.585404 1.824413 1.514518 2.253570 1.981784 2.027152 2.399131 1.793472 2.037399 1.729201 2.416192 1.593286 2.091041 2.471800 2.403878 2.562762 2.448396 3.009510 2.610814 2.598006 2.088689 2.302807 2.719874 2.557424 2.550273 2.708500 2.736444 2.694016 2.730274 3.140003 3.140792 3.242471 3.349554 3.010273 3.117307 3.124613 2.969624 3.045488 2.649405 2.688555 2.593643 2.634154 2.631084 2.692308 5.085147 4.847355 2.979689 5.698198 13.792853 13.872917 13.883116 29.688201 57.408676 57.410890 57.408261 57.399790 57.387895 57.394765 57.383291 105.854588 105.854543 135.458418 495.274115 9.149468889635D+02 PT497.500S 2018-04-14T23:48:55.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S F O O C C C C C C C H H H H H H H 1.247990 -0.328893 -0.528241 -0.526877 -0.157745 0.506027 -0.374078 -0.234597 -0.395477 -0.182420 -0.811655 0.283592 0.282981 0.251548 0.248073 0.239336 0.248128 0.232307 0.00000 -9.96206 -9.95745 -9.95591 -9.95115 -9.94737 -9.92139 -7.92963 -5.94951 -5.94810 -5.94666 -1.05991 -0.99516 -0.92801 -0.83289 -0.75308 -0.73376 -0.66591 -0.65559 -0.58558 -0.56132 -0.50875 -0.47459 -0.46568 -0.46042 -0.43310 -0.42655 -0.41095 -0.40605 -0.37474 -0.36308 -0.35833 -0.34589 -0.32712 -0.32030 -0.30890 -0.28650 -0.28128 -0.27425 -0.27325 -0.26152 -0.15096 -0.10615 -0.08034 -0.06001 -0.01470 0.00097 0.05394 0.07610 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117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 -88.33892 -24.25680 -18.80976 -18.80968 -9.99069 -9.96206 -9.95745 -9.95591 -9.95115 -9.94737 -9.92139 -7.92963 -5.94951 -5.94810 -5.94666 -1.05991 -0.99516 -0.92801 -0.83289 -0.75308 -0.73376 -0.66591 -0.65559 -0.58558 -0.56132 -0.50875 -0.47459 -0.46568 -0.46042 -0.43310 -0.42655 -0.41095 -0.40605 -0.37474 -0.36308 -0.35833 -0.34589 -0.32712 -0.32030 -0.30890 -0.28650 -0.28128 -0.27425 -0.27325 -0.26152 -0.15096 -0.10615 -0.08034 -0.06001 -0.01470 0.00097 0.05394 0.07610 0.07669 0.10471 0.11803 0.13194 0.13350 0.13993 0.15504 0.18147 0.19837 0.21837 0.22197 0.24496 0.25666 0.26982 0.29435 0.31128 0.32212 0.32938 0.33264 0.34510 0.35651 0.36960 0.37662 0.37853 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74109 1.22729 0.97835 1.00463 1.17676 0.52858 1.79818 1.79651 1.79489 0.20863 0.20752 0.20991 0.71948 0.71181 0.65943 0.45313 0.22972 0.46991 1.13116 0.86131 1.02602 0.95781 1.38697 1.38995 1.07127 0.54835 0.54471 0.42885 1.13290 0.85880 0.98922 1.01210 1.25052 0.87758 1.12259 0.49182 0.30586 0.43969 1.13290 0.85880 0.98939 1.01215 1.14861 0.96910 1.13270 0.43708 0.35451 0.44449 1.17447 0.81386 0.75602 0.59462 0.75810 0.95285 0.85954 -0.05233 -0.05375 0.26661 1.17445 0.81404 0.76309 0.37919 0.90206 0.91641 0.74325 -0.19620 -0.16730 0.20632 1.17436 0.81398 0.75219 0.57652 0.90882 0.95006 0.76236 0.01118 0.20331 0.20964 1.17438 0.81408 0.75540 0.55328 0.94016 0.91973 0.75693 0.06470 0.05791 0.20937 1.17442 0.81406 0.75718 0.55454 0.94576 0.91093 0.74504 0.20004 0.04363 0.23274 1.17442 0.81414 0.75939 0.51850 0.90436 0.94844 0.74838 -0.04832 0.13242 0.23420 1.17418 0.81434 0.72351 0.73510 0.90389 0.90053 0.93351 0.19227 0.18524 0.22909 0.50627 0.20471 0.50598 0.20329 0.51412 0.24014 0.51305 0.23870 0.50822 0.25345 0.50497 0.24568 0.50922 0.25951 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S F O O C C C C C C C H H H H H H H 1.084159 -0.346398 -0.481089 -0.479737 -0.070003 0.464685 -0.362425 -0.245932 -0.378351 -0.185934 -0.791660 0.289022 0.290738 0.245742 0.248242 0.238323 0.249345 0.231273 0.00000 -2.87427873e+00 3.90183814e-01 -1.21682284e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.3057 0.9917 -0.3093 7.3792 -76.4040 -66.7790 -77.5889 2.1937 -0.6948 0.0319 -2.8134 6.8116 -3.9983 2.1937 -0.6948 0.0319 -106.7717 23.7594 1.7007 -35.2542 1.7039 5.2889 -17.6068 1.1873 7.0535 0.6878 -1946.2195 -601.2327 -210.2569 -29.7842 32.6357 -7.0155 -4.6463 6.1276 -4.1691 -443.3495 -392.3955 -150.2242 0.8943 17.3374 4.6708 0 -918.4392029 4.727E-9 4.219E-4 -2.0916806,5.0642869,-2.9726063,1.6309747,-0.5165531,0.023692 C01 [X(C7H7F1O2S1)] -2.8742787 0.3901838 -0.1216823 @ -0.000604776 0.000161773 -0.000938286 0.000206457 -0.000098236 0.001396144 -0.000021532 0.000414683 -0.000141863 -0.000204360 -0.000378091 -0.000143796 0.001846480 -0.000588704 -0.000347798 0.000191307 -0.000239529 -0.000009482 -0.000816641 0.000280174 0.000167959 -0.000743058 0.000475866 0.000106613 0.000083294 0.000170986 0.000047258 0.000138948 0.000058967 -0.000091973 -0.000288005 -0.000335619 -0.000155502 0.000130941 -0.000044368 -0.000023210 0.000118108 -0.000066699 -0.000000413 -0.000131738 0.000003925 0.000008093 0.000012982 0.000052508 0.000002669 0.000128416 -0.000029361 0.000006424 0.000013316 0.000002989 0.000109297 -0.000060141 0.000158733 0.000007866 167.13710319999996 AuxInfo=1/0/N:11,10,9,8,7,6,5,2,3,4,1/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:18SFO1O1C3C3C3C3C3C3CHHHHHHH/rB:s1;s1;s1;s1;;s5s6;s5;s6;s8s9;s6;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000288010 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H7FO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 167.13710319999996 0 1 AuxInfo=1/0/N:11,10,9,8,7,6,5,2,3,4,1/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:18SFO1O1C3C3C3C3C3C3CHHHHHHH/rB:s1;s1;s1;s1;;s5s6;s5;s6;s8s9;s6;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18989.inp" -scrdir="/scratch/" chk=000288010-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 000288010 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 19 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001926 0.000434 0.083268 0.027343 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.202090e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 694.7020756003 132 304 132 45 45 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 0 167.13710319999996 AuxInfo=1/0/N:11,10,9,8,7,6,5,2,3,4,1/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:18SFO1O1C3C3C3C3C3C3CHHHHHHH/rB:s1;s1;s1;s1;;s5s6;s5;s6;s8s9;s6;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.853796 0.000000 1.607391 2.760262 0.000000 1.607034 2.761645 2.818066 0.000000 1.878464 2.808133 2.878269 2.878068 0.000000 4.137684 4.753120 4.546812 5.271134 2.417668 0.000000 2.811928 3.550717 3.144317 4.111512 1.401415 1.419581 0.000000 2.814480 3.557314 4.112920 3.146478 1.402255 2.878950 2.489944 0.000000 4.627796 5.223625 5.408383 5.418281 2.749510 1.420113 2.437575 2.453916 0.000000 4.120205 4.742384 5.243520 4.544104 2.390350 2.476359 2.838301 1.413210 1.413751 0.000000 5.353548 5.866856 5.421410 6.627603 3.816219 1.516137 2.547298 4.394907 2.560662 3.867647 0.000000 2.917202 3.594880 2.683302 4.411496 2.176650 2.196321 1.095139 3.469250 3.443349 3.932954 2.777589 0.000000 2.934722 3.617503 4.426855 2.700796 2.184298 3.972472 3.473335 1.093816 3.457656 2.199896 5.488457 4.358348 0.000000 5.723559 6.264421 6.468267 6.476553 3.845297 2.173412 3.429242 3.439833 1.095810 2.170929 2.760272 4.352084 4.358753 0.000000 4.985693 5.541550 6.217466 5.148430 3.390786 3.462417 3.932699 2.171708 2.178893 1.094473 4.738752 5.027399 2.533942 2.497570 0.000000 5.377840 6.042400 5.123539 6.722064 4.101757 2.179523 2.734673 4.918394 3.415214 4.611250 1.103582 2.576184 5.988382 3.724035 5.550362 0.000000 5.730774 5.903051 5.807315 7.095437 4.279994 2.170702 3.032135 4.886367 3.125219 4.384870 1.106629 3.140301 5.959397 3.259437 5.227703 1.779299 0.000000 6.232290 6.831149 6.371711 7.385422 4.576339 2.177858 3.437971 4.910704 2.708937 4.109164 1.103050 3.795998 5.988555 2.482992 4.800211 1.785801 1.781331 0.000000 C7H7FO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.13710319999996 AuxInfo=1/0/N:11,10,9,8,7,6,5,2,3,4,1/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1/rA:18SFO1O1C3C3C3C3C3C3CHHHHHHH/rB:s1;s1;s1;s1;;s5s6;s5;s6;s8s9;s6;s7;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 1.7195516 0.6069612 0.5130884 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= 18017 LenC2= 3315 LenP2D= 11405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 9.56D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -917.881683379225 -918.029586407973 -0.147903028747 -917.515660815075 0.513925592898 -917.842577719219 -0.326916904144 -918.400622061368 -0.558044342149 -918.410598653267 -0.009976591899 -918.436928774440 -0.026330121173 -918.438157769889 -0.001228995448 -918.439119124602 -0.000961354713 -918.439251740046 -0.000132615444 -918.439255966354 -0.000004226309 -918.439257048295 -0.000001081941 -918.439215791615 0.000041256680 -918.439215893416 -0.000000101801 -918.439215833317 0.000000060098 -918.439215938132 -0.000000104815 -918.439215946921 -0.000000008788 -918.439215947767 -0.000000000846 -918.439215947847 -0.000000000080 -918.439215947899 -0.000000000052 -918.439215947907 -0.000000000008 -918.439215948 21 9.149467826518e+02 -3.553408132589e+03 1.025320058389e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 402653184 MDV= 364049496 LenX= 364049496 LenY= 364031631 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= 8778 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= 402652868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712815. 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= 8778 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= 6.87D-15 1.75D-09 XBig12= 3.31D+02 8.77D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.87D-15 1.75D-09 XBig12= 2.18D+02 3.57D+00. 54 vectors produced by pass 2 Test12= 6.87D-15 1.75D-09 XBig12= 1.40D+00 2.98D-01. 54 vectors produced by pass 3 Test12= 6.87D-15 1.75D-09 XBig12= 1.21D-03 9.10D-03. 44 vectors produced by pass 4 Test12= 6.87D-15 1.75D-09 XBig12= 2.62D-07 7.31D-05. 7 vectors produced by pass 5 Test12= 6.87D-15 1.75D-09 XBig12= 2.43D-11 5.28D-07. 3 vectors produced by pass 6 Test12= 6.87D-15 1.75D-09 XBig12= 3.33D-15 7.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 270 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.254 1.884 114.439 -4.348 0.862 60.267 259.909 16.121 299.211 -15.262 4.542 136.118 (Enter /mnt/data/applications/G09/g09/l716.exe) PT468.300S 2018-04-14T23:50:58.000+02:00 -88.33892 -24.25680 -18.80976 -18.80968 -9.99070 -9.96206 -9.95745 -9.95591 -9.95116 -9.94737 -9.92139 -7.92963 -5.94952 -5.94810 -5.94666 -1.05991 -0.99516 -0.92801 -0.83290 -0.75308 -0.73376 -0.66591 -0.65559 -0.58558 -0.56132 -0.50875 -0.47459 -0.46568 -0.46042 -0.43310 -0.42655 -0.41095 -0.40605 -0.37474 -0.36309 -0.35833 -0.34589 -0.32712 -0.32030 -0.30890 -0.28650 -0.28128 -0.27425 -0.27325 -0.26152 -0.15096 -0.10615 -0.08034 -0.06002 -0.01470 0.00097 0.05394 0.07609 0.07669 0.10471 0.11803 0.13194 0.13350 0.13993 0.15503 0.18147 0.19837 0.21837 0.22197 0.24495 0.25663 0.26981 0.29436 0.31128 0.32211 0.32938 0.33263 0.34510 0.35648 0.36959 0.37662 0.37848 0.39129 0.40448 0.42065 0.44858 0.46717 0.49117 0.50385 0.52794 0.57430 0.57926 0.59133 0.60753 0.62258 0.66019 0.67268 0.69869 0.71734 0.75599 0.75942 0.79947 0.83245 0.86237 0.89922 0.90816 0.91844 0.93292 0.94258 0.96568 1.01196 1.03268 1.05625 1.05982 1.12049 1.20622 1.24287 1.26350 1.34826 1.39777 1.41830 1.72662 4.97533 5.02819 5.06457 7.25114 22.24465 22.49416 22.51184 22.59103 22.61730 22.64394 22.73606 41.39386 41.40151 52.85248 191.47703 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S F O O C C C C C C C H H H H H H H 1.084177 -0.346399 -0.481085 -0.479741 -0.070079 0.464689 -0.362418 -0.245912 -0.378363 -0.185933 -0.791656 0.289039 0.290749 0.245747 0.248245 0.238322 0.249345 0.231271 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S F O O C C C C C C C 1.084177 -0.346399 -0.481085 -0.479741 -0.070079 0.464689 -0.073378 0.044837 -0.132615 0.062312 -0.072717 0.00000 -2.86382860e+00 4.53769506e-01 -1.44981090e-01 1.39253677e+02 1.88397597e+00 1.14439440e+02 -4.34825279e+00 8.62148716e-01 6.02665626e+01 -50.9294 -12.6351 -0.0013 0.0013 0.0017 3.2194 10.9035 24.0905 94.1240 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 -50.7432 23.2598 94.1042 128.0214 196.4843 213.3224 222.0108 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