Gaussian 09 GINC-KIMIK2030 CBGUSER 000223583 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 194.1441999999999 0 1 AuxInfo=1/0/N:12,13,8,10,11,7,9,6,4,5,2,3,1/E:(1,2)(4,5)(9,10)/CRV:4.3,5.3,7.3,9.1,10.1,12.1/rA:24SOO1O1O1NCCC3C3C3CCHHHHHHHHHHH/rB:;;;;;s6;s1s7;s2s3s7;s4s6;s5s6;s10;s11;s7;s8;s8;s12;s12;s12;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5337.inp" -scrdir="/scratch/" chk=000223583.chk nprocshared=4 mem=7GB #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 000223583 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 10 11 12 12 12 13 13 13 8 23 9 24 9 10 11 7 10 11 8 9 14 15 16 12 13 17 18 19 20 21 22 1.8092 1.3503 1.3728 0.9976 1.2049 1.2133 1.2123 1.491 1.4557 1.442 1.5277 1.5376 1.1315 1.1138 1.1135 1.4852 1.4953 1.1042 1.1015 1.1065 1.1015 1.1055 1.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 7 10 6 6 6 8 8 9 1 1 1 7 7 15 2 2 3 4 4 6 5 5 6 10 10 10 17 17 18 11 11 11 20 20 21 1 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 23 24 10 11 11 8 9 14 9 14 14 7 15 16 15 16 16 3 7 7 6 12 12 6 13 13 17 18 19 18 19 19 20 21 22 21 22 22 99.815 112.5976 116.893 120.0407 123.0544 112.3057 108.8899 109.8737 112.0757 108.2735 105.1689 108.9763 112.0558 108.0559 112.0124 110.5961 105.0306 120.5235 109.9553 129.3479 117.4593 124.2666 118.2726 118.9387 122.8471 118.2135 112.548 110.7722 112.4549 107.8776 104.6964 108.1733 113.0604 109.701 112.2821 106.3747 108.5296 106.5237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 24 24 10 10 10 11 11 11 7 7 11 11 7 7 10 10 6 6 6 9 9 9 14 14 14 6 6 8 8 14 14 4 4 4 6 6 6 5 5 5 6 6 6 1 1 1 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 9 9 7 7 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 7 15 16 3 7 8 9 14 8 9 14 4 12 4 12 5 13 5 13 1 15 16 1 15 16 1 15 16 2 3 2 3 2 3 17 18 19 17 18 19 20 21 22 20 21 22 78.3081 -46.2307 -161.4692 -4.6365 179.7181 -61.2756 63.4557 178.1492 119.9406 -115.3281 -0.6346 4.9934 -174.5775 -176.2627 4.1664 -169.2598 11.0467 12.0343 -167.6592 -65.5991 58.9653 175.7573 171.4446 -63.9911 52.801 55.8958 -179.5399 -62.7479 -153.2304 31.6214 -28.3641 156.4878 89.0569 -86.0912 -123.3665 -2.5033 118.6753 56.1727 177.0359 -61.7855 119.9668 1.4191 -116.823 -60.3525 -178.9002 62.8577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 144 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 24 24 24 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= 5460 NPrTT= 27333 LenC2= 5134 LenP2D= 17355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.13D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00242 0.00257 0.00395 0.00609 0.00800 0.00903 0.00954 0.01239 0.02034 0.02355 0.03111 0.03784 0.04271 0.04650 0.04936 0.05381 0.05690 0.06660 0.07178 0.07336 0.07422 0.07751 0.11179 0.13857 0.14571 0.15720 0.15838 0.16004 0.16021 0.16089 0.16126 0.16397 0.18859 0.20087 0.20386 0.22860 0.23840 0.24980 0.25001 0.25225 0.25422 0.25862 0.26453 0.28358 0.29620 0.30813 0.32135 0.32261 0.32403 0.32639 0.32976 0.33072 0.33261 0.33499 0.33550 0.33640 0.33849 0.35358 0.36676 0.48001 0.48871 0.52154 0.69478 0.80933 0.98285 1.00269 RFO step: Lambda=-9.09365367D-07. 1 2 3 0.00144907 0.00000153 0.00000000 0.00000143 0.00000090 0.00000090 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 3.57872 2.61804 2.63568 1.88085 2.35605 2.39017 2.37882 2.81695 2.72125 2.71196 2.91928 2.91429 2.08305 2.07374 2.07833 2.85243 2.87960 2.08423 2.08016 2.08286 2.08856 2.07808 2.08858 1.68802 1.90613 1.99255 2.11762 2.17240 1.97561 1.90414 1.87406 1.99211 1.87359 1.83499 1.96068 1.91414 1.82778 1.94602 1.91239 1.89835 2.14856 1.94456 2.18438 2.04785 2.12528 2.11001 2.11961 2.11141 2.05215 1.94378 1.87135 1.95077 1.92598 1.84291 1.93007 1.94388 1.86809 1.95468 1.89757 1.90101 1.89712 1.32642 -0.84806 -2.88251 -0.07864 -3.11107 -1.23836 1.00016 2.98020 1.93922 -2.10544 -0.12541 -0.00197 -3.13264 3.10233 -0.02834 -3.01833 0.12851 0.16309 -2.97325 -1.09123 1.06555 -3.11511 2.99984 -1.12657 0.97596 0.97367 3.13045 -1.05021 -2.63099 0.62246 -0.40173 2.85172 1.64677 -1.38296 -2.13825 -0.02966 2.08817 0.99192 3.10052 -1.06484 2.01260 -0.05935 -2.13690 -1.13422 3.07702 0.99947 -0.00010 0.00002 -0.00006 0.00007 -0.00004 -0.00001 -0.00010 -0.00003 0.00002 -0.00002 0.00004 -0.00011 0.00009 0.00002 0.00003 0.00000 0.00006 -0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00004 0.00003 0.00002 -0.00002 0.00013 -0.00012 0.00003 -0.00003 0.00003 0.00001 -0.00005 0.00000 -0.00005 -0.00001 0.00004 0.00003 -0.00003 0.00002 -0.00013 0.00000 0.00013 0.00002 -0.00003 0.00000 -0.00015 -0.00009 0.00024 0.00002 0.00001 -0.00009 0.00000 0.00005 0.00002 0.00003 -0.00001 -0.00005 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00003 0.00004 0.00000 -0.00006 -0.00004 -0.00004 -0.00004 -0.00002 -0.00002 -0.00012 0.00003 -0.00013 0.00002 0.00004 -0.00004 0.00006 -0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00002 0.00000 -0.00002 0.00003 0.00000 -0.00003 -0.00005 0.00008 0.00010 0.00007 -0.00007 -0.00006 -0.00008 -0.00003 -0.00005 -0.00002 0.00005 0.00003 0.00006 -0.00038 -0.00024 0.00027 0.00005 -0.00029 -0.00025 -0.00011 -0.00037 0.00025 -0.00013 0.00022 -0.00031 0.00005 -0.00004 -0.00006 0.00002 0.00010 -0.00008 -0.00004 0.00006 -0.00005 -0.00005 0.00000 0.00027 -0.00011 -0.00011 0.00041 -0.00031 0.00009 -0.00001 0.00034 0.00002 -0.00048 0.00005 -0.00042 0.00019 0.00022 -0.00001 -0.00009 0.00013 -0.00052 -0.00016 0.00066 -0.00006 0.00005 -0.00003 -0.00020 -0.00045 0.00066 0.00042 0.00000 -0.00031 0.00018 0.00002 -0.00031 0.00015 0.00003 -0.00009 0.00002 0.00010 -0.00022 -0.00056 -0.00040 -0.00076 0.00045 0.00049 -0.00096 -0.00088 -0.00065 -0.00086 -0.00077 -0.00054 -0.00052 0.00204 -0.00062 0.00195 -0.00028 -0.00156 -0.00016 -0.00145 0.00039 0.00033 0.00042 0.00031 0.00025 0.00035 0.00055 0.00049 0.00059 -0.00179 -0.00166 -0.00166 -0.00153 -0.00221 -0.00207 0.00002 0.00049 -0.00008 -0.00266 -0.00220 -0.00277 0.00043 0.00031 0.00061 0.00171 0.00159 0.00189 0.00004 0.00035 -0.00024 0.00005 0.00026 0.00024 0.00009 0.00021 -0.00011 -0.00001 0.00001 -0.00001 0.00026 0.00012 0.00014 0.00000 0.00006 -0.00001 0.00006 -0.00003 -0.00003 0.00012 -0.00007 -0.00023 0.00009 -0.00006 -0.00011 0.00013 0.00007 0.00017 0.00011 -0.00022 0.00020 -0.00034 0.00039 -0.00052 -0.00003 0.00004 -0.00012 0.00023 0.00014 -0.00001 -0.00011 -0.00001 -0.00016 0.00016 -0.00011 0.00025 -0.00014 -0.00045 -0.00006 -0.00004 -0.00004 0.00030 0.00030 -0.00009 -0.00015 -0.00013 0.00025 -0.00004 0.00018 -0.00087 -0.00081 -0.00083 0.00049 0.00034 0.00016 0.00006 -0.00019 0.00129 0.00118 0.00093 -0.00152 -0.00040 -0.00269 -0.00157 0.00156 0.00050 0.00281 0.00175 -0.00048 -0.00084 -0.00060 -0.00058 -0.00094 -0.00071 -0.00017 -0.00053 -0.00030 0.00033 0.00016 0.00039 0.00022 0.00029 0.00013 0.00186 0.00151 0.00181 0.00070 0.00034 0.00065 -0.00082 -0.00098 -0.00103 0.00024 0.00007 0.00003 -0.00033 0.00010 0.00003 0.00011 -0.00003 -0.00001 -0.00003 -0.00016 0.00014 -0.00015 0.00023 -0.00032 0.00031 0.00008 0.00008 0.00002 0.00016 -0.00009 0.00002 0.00003 -0.00008 0.00006 -0.00006 0.00004 -0.00002 -0.00016 0.00030 -0.00018 0.00016 0.00015 0.00045 -0.00020 -0.00028 -0.00028 -0.00003 -0.00032 0.00020 0.00003 -0.00021 0.00037 -0.00038 -0.00017 0.00055 -0.00007 -0.00011 0.00013 -0.00031 -0.00020 0.00052 -0.00003 -0.00006 -0.00035 0.00014 0.00032 -0.00001 0.00005 -0.00012 -0.00021 0.00027 0.00007 -0.00004 -0.00143 -0.00121 -0.00159 0.00093 0.00083 -0.00080 -0.00082 -0.00084 0.00043 0.00041 0.00039 -0.00204 0.00165 -0.00330 0.00038 0.00128 -0.00106 0.00264 0.00030 -0.00009 -0.00051 -0.00018 -0.00027 -0.00069 -0.00036 0.00038 -0.00004 0.00029 -0.00146 -0.00150 -0.00128 -0.00131 -0.00191 -0.00194 0.00189 0.00200 0.00173 -0.00197 -0.00185 -0.00212 -0.00039 -0.00067 -0.00042 0.00194 0.00166 0.00191 3.57839 2.61814 2.63571 1.88096 2.35601 2.39016 2.37879 2.81679 2.72139 2.71181 2.91952 2.91397 2.08336 2.07382 2.07841 2.85244 2.87975 2.08413 2.08017 2.08289 2.08848 2.07815 2.08851 1.68806 1.90611 1.99238 2.11792 2.17222 1.97577 1.90429 1.87452 1.99191 1.87331 1.83471 1.96066 1.91381 1.82798 1.94605 1.91217 1.89872 2.14818 1.94439 2.18494 2.04778 2.12517 2.11014 2.11930 2.11121 2.05267 1.94375 1.87129 1.95042 1.92612 1.84323 1.93006 1.94393 1.86797 1.95447 1.89784 1.90108 1.89708 1.32499 -0.84927 -2.88410 -0.07771 -3.11024 -1.23916 0.99934 2.97936 1.93965 -2.10503 -0.12502 -0.00401 -3.13100 3.09903 -0.02795 -3.01705 0.12745 0.16573 -2.97295 -1.09132 1.06503 -3.11529 2.99957 -1.12726 0.97561 0.97405 3.13040 -1.04992 -2.63246 0.62096 -0.40301 2.85041 1.64486 -1.38491 -2.13637 -0.02766 2.08990 0.98996 3.09867 -1.06696 2.01221 -0.06002 -2.13732 -1.13228 3.07868 1.00138 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000238 0.000058 0.005851 0.001449 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.553701e-06 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 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 10 11 12 12 12 13 13 13 8 23 9 24 9 10 11 7 10 11 8 9 14 15 16 12 13 17 18 19 20 21 22 1.8938 1.3854 1.3947 0.9953 1.2468 1.2648 1.2588 1.4907 1.44 1.4351 1.5448 1.5422 1.1023 1.0974 1.0998 1.5094 1.5238 1.1029 1.1008 1.1022 1.1052 1.0997 1.1052 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 7 7 10 6 6 6 8 8 9 1 1 1 7 7 15 2 2 3 4 4 6 5 5 6 10 10 10 17 17 18 11 11 11 20 20 21 1 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 23 24 10 11 11 8 9 14 9 14 14 7 15 16 15 16 16 3 7 7 6 12 12 6 13 13 17 18 19 18 19 19 20 21 22 21 22 22 96.7163 109.213 114.1645 121.3309 124.4695 113.1942 109.099 107.376 114.1393 107.349 105.1374 112.3389 109.672 104.7243 111.4986 109.5718 108.7676 123.1033 111.4149 125.1558 117.3329 121.7696 120.8944 121.445 120.9747 117.5797 111.3707 107.2203 111.7707 110.3507 105.5912 110.5851 111.3762 107.0338 111.9949 108.7225 108.9199 108.6972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = -0.0001|-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 23 23 23 24 24 10 10 10 11 11 11 7 7 11 11 7 7 10 10 6 6 6 9 9 9 14 14 14 6 6 8 8 14 14 4 4 4 6 6 6 5 5 5 6 6 1 1 1 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 8 8 8 9 9 7 7 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 7 15 16 3 7 8 9 14 8 9 14 4 12 4 12 5 13 5 13 1 15 16 1 15 16 1 15 16 2 3 2 3 2 3 17 18 19 17 18 19 20 21 22 20 21 75.9984 -48.59 -165.1557 -4.506 -178.2515 -70.9528 57.305 170.7527 111.1092 -120.6331 -7.1854 -0.113 -179.4871 177.7506 -1.6235 -172.9376 7.3632 9.3444 -170.3548 -62.5231 61.0512 -178.4827 171.8781 -64.5475 55.9186 55.7871 179.3614 -60.1725 -150.7449 35.6641 -23.0174 163.3915 94.3531 -79.2379 -122.5129 -1.6992 119.6433 56.8331 177.6468 -61.0107 115.3135 -3.4003 -122.4352 -64.9858 176.3005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 0 194.1441999999999 AuxInfo=1/0/N:12,13,8,10,11,7,9,6,4,5,2,3,1/E:(1,2)(4,5)(9,10)/CRV:4.3,5.3,7.3,9.1,10.1,12.1/rA:24SOO1O1O1NCCC3C3C3CCHHHHHHHHHHH/rB:;;;;;s6;s1s7;s2s3s7;s4s6;s5s6;s10;s11;s7;s8;s8;s12;s12;s12;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.387982 0.000000 5.186568 2.239743 0.000000 3.999059 3.570925 3.306890 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74099 1.22745 0.97627 1.00988 1.06385 0.87219 1.79315 1.79671 1.80854 0.21144 0.21144 0.20964 0.63919 0.67668 0.82732 0.43780 0.57621 0.90602 1.13230 0.85945 0.94953 0.87560 1.00734 1.20396 1.25834 0.21330 0.43145 0.48809 1.13246 0.85920 0.97568 0.82822 1.30062 1.07452 1.03498 0.43812 0.23353 0.30984 1.13243 0.85923 0.96993 0.85025 1.14020 1.16840 1.10762 0.26830 0.39080 0.33056 1.13243 0.85923 0.97156 0.84371 1.10233 1.08187 1.23283 0.23445 0.35107 0.39163 1.15931 0.83092 0.82367 0.75365 0.95580 1.05263 1.04405 0.10517 0.27881 0.23386 1.17435 0.81402 0.73238 0.58021 0.78332 0.88606 0.92907 0.03339 0.09839 0.06349 1.17423 0.81420 0.70970 0.83398 0.90554 0.86531 0.91106 0.20709 0.17744 0.20973 1.17460 0.81386 0.81029 0.19918 0.82880 0.86098 0.76823 0.08984 0.12110 0.16131 1.17458 0.81404 0.80361 0.21289 0.91398 0.78640 0.78038 0.02078 0.09436 0.08853 1.17456 0.81410 0.80219 0.20915 0.84808 0.78662 0.85094 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AuxInfo=1/0/N:12,13,8,10,11,7,9,6,4,5,2,3,1/E:(1,2)(4,5)(9,10)/CRV:4.3,5.3,7.3,9.1,10.1,12.1/rA:24SOO1O1O1NCCC3C3C3CCHHHHHHHHHHH/rB:;;;;;s6;s1s7;s2s3s7;s4s6;s5s6;s10;s11;s7;s8;s8;s12;s12;s12;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.570300 0.000000 5.336563 2.323608 0.000000 4.328057 3.317964 3.052556 0.000000 4.556581 5.944855 4.684398 4.166957 0.000000 3.295936 3.648150 2.870645 2.312154 2.351386 0.000000 2.862999 2.427820 2.479306 2.641601 3.702438 1.490666 0.000000 1.893777 2.739222 3.760741 2.967912 4.609841 2.534259 1.544819 0.000000 4.279297 1.394742 1.246767 2.651182 4.665708 2.470784 1.542175 2.591013 0.000000 4.083142 3.945246 3.149478 1.264822 2.914829 1.440026 2.460328 3.123018 2.909013 0.000000 3.732899 4.846636 3.770052 3.653077 1.258817 1.435106 2.550758 3.587278 3.600364 2.544101 0.000000 5.138620 5.408776 4.293271 2.426635 2.730587 2.565973 3.877209 4.519291 4.318300 1.509439 3.029562 0.000000 3.896134 5.094188 4.164791 4.830763 2.425095 2.531103 2.921607 3.967293 3.962674 3.889865 1.523818 4.540858 0.000000 2.971202 2.915496 2.873686 3.718522 3.831686 2.102043 1.102301 2.148741 2.116884 3.371381 2.575901 4.657909 2.322800 0.000000 2.487931 2.934630 4.006708 2.398301 4.912702 2.826157 2.198463 1.097375 2.903849 2.875070 4.066129 4.206114 4.756977 3.078419 0.000000 2.419652 2.460189 4.049408 3.770524 5.580727 3.470110 2.175850 1.099804 2.809180 4.098013 4.472293 5.547065 4.584316 2.474374 1.786167 0.000000 5.800881 5.793332 4.259650 3.168731 2.481406 2.866986 4.246577 5.174514 4.559312 2.169829 2.968125 1.102926 4.389808 4.863253 5.023470 6.162730 0.000000 5.834885 5.723250 4.729004 2.501566 3.822567 3.443535 4.572009 5.064115 4.787188 2.115159 4.098748 1.100772 5.597258 5.470907 4.537467 6.044084 1.809024 0.000000 4.921820 6.091426 5.149479 3.157655 2.477063 2.900292 4.273833 4.717723 5.024382 2.174253 3.046797 1.102203 4.548661 4.960834 4.442604 5.804704 1.756349 1.811000 0.000000 3.137486 5.066988 4.643924 5.091072 3.130841 2.878173 2.896427 3.562314 4.156760 4.285114 2.184316 5.097046 1.105216 2.156562 4.472712 4.068436 5.148166 6.122606 4.999582 0.000000 4.708396 6.173782 5.073207 5.714689 2.494769 3.419784 4.003131 5.006975 5.004153 4.656478 2.124393 5.024306 1.099674 3.414752 5.764306 5.646190 4.719246 6.116271 4.900731 1.791932 0.000000 4.482466 4.676236 3.582720 4.960332 3.175994 2.833690 2.898531 4.168070 3.555462 4.169243 2.192047 4.960615 1.105228 2.147044 5.001074 4.610018 4.712434 5.951661 5.188494 1.798658 1.791658 0.000000 1.385405 5.125270 5.490568 3.883932 3.810157 2.958157 3.157330 2.473748 4.590715 3.442910 3.313871 4.186512 3.933264 3.526215 2.638511 3.362692 4.929094 4.867770 3.774020 3.439676 4.613105 4.709941 0.000000 5.564711 0.995303 2.406733 3.819097 6.615975 4.381245 3.296199 3.722975 1.962037 4.535142 5.560931 5.915357 5.811405 3.738458 3.817312 3.418920 6.216413 6.125563 6.709315 5.887769 6.858901 5.269823 6.080821 0.000000 0.6995876 0.6430946 0.4942027 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 27333 LenC2= 5120 LenP2D= 17249. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.25D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 159 159 159 159 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1025.83677034953 -1025.61471573523 0.222054614299 -1026.10435265386 -0.489636918628 -1026.17561261377 -0.071259959916 -1026.20584027926 -0.030227665484 -1026.20929029368 -0.003450014420 -1026.20972919153 -0.000438897851 -1026.20978931029 -0.000060118760 -1026.20979290514 -0.000003594852 -1026.20983050554 -0.000037600402 -1026.20983042392 0.000000081620 -1026.20983072206 -0.000000298135 -1026.20983085480 -0.000000132738 -1026.20983087104 -0.000000016240 -1026.20983087174 -0.000000000708 -1026.20983087179 -0.000000000043 -1026.20983087183 -0.000000000047 -1026.20983087 17 1.023087735233e+03 -4.365932003532e+03 1.342445656354e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.85345932e-01 3.07335782e-01 -6.34541641e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.001943504 0.037666196 0.002878302 0.025226790 0.011374315 0.011388033 -0.024050545 -0.054315698 -0.035583945 0.054700680 -0.018865119 0.041036298 -0.068374215 -0.014227261 0.005881229 0.001256787 0.007938482 -0.012558523 0.002704960 -0.010646881 -0.008830897 0.022256931 -0.012299768 0.009712766 0.010838171 0.038558748 0.023480089 -0.038884084 0.021932382 -0.042065300 0.053662009 0.008570730 0.002807908 -0.021558131 -0.011856231 0.006312856 -0.000745757 0.012237263 -0.017697153 -0.002111105 -0.011689106 0.014325496 -0.003376470 0.005786516 -0.009299026 -0.009859789 0.000823229 -0.002420138 0.001156030 0.001874945 -0.000802165 0.006505854 0.000768475 0.001233625 0.003668385 -0.001246259 -0.000901920 0.001269189 0.001340871 0.001497316 0.000024763 -0.003155467 0.004621201 0.004223206 -0.001938658 0.000227628 -0.010978158 -0.009581363 0.006282594 -0.005611995 0.000949660 -0.001526273 0.068374215 0.020140863 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1026.23088676628 -1026.23094950075 -0.000062734476 -1026.23094638778 0.000003112968 -1026.23095042449 -0.000004036707 -1026.23099530117 -0.000044876675 -1026.23099557364 -0.000000272478 -1026.23099550302 0.000000070628 -1026.23099573645 -0.000000233430 -1026.23099577149 -0.000000035044 -1026.23099577188 -0.000000000386 -1026.23099577203 -0.000000000153 -1026.23099577205 -0.000000000025 -1026.23099577206 -0.000000000002 -1026.23099577 13 1.022355403372e+03 -4.341192886388e+03 1.330464661551e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 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 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 -88.095377 -18.828547 -18.781706 -18.770063 -18.768773 -14.074996 -10.058263 -10.038136 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0.758850 0.776761 0.806027 0.833107 0.856730 0.868418 0.878193 0.881884 0.908455 0.924458 0.946463 0.989298 1.003029 1.008044 1.056944 1.074189 1.084559 1.098596 1.110064 1.146943 1.154824 1.182544 1.227111 1.307419 1.358429 1.464188 1.606180 1.645617 1.699020 1.719374 5.121134 5.136455 5.143170 7.344214 22.339826 22.390399 22.412822 22.538887 22.596097 22.613662 22.623070 31.468055 41.442902 41.518822 41.533332 41.542538 191.572565 121.096213 29.115901 29.116732 29.116670 29.116798 22.045445 15.957222 15.959033 15.958269 15.957488 15.956755 15.954364 15.954350 18.391326 17.451896 17.458960 17.472943 2.499351 2.387537 2.631203 2.853442 2.202104 1.680302 1.549887 1.879534 1.587303 1.977438 1.664552 1.742169 1.453389 1.452993 1.653062 1.466469 2.227054 1.652419 1.436892 1.279328 1.285949 1.427656 1.761547 1.800652 1.518214 1.828888 1.847932 1.617818 1.557264 1.683282 1.821540 2.403972 2.188915 2.388197 2.381345 2.371942 1.935796 2.139936 2.352295 2.162795 1.804045 1.812586 1.711428 1.300259 1.827284 1.549127 1.289241 1.573835 1.543098 1.982499 1.280746 1.457462 1.675777 1.434853 1.472007 1.254941 1.476211 1.734770 1.552221 1.862009 1.361676 1.267407 1.764343 1.838318 1.326625 1.833636 1.816475 1.504359 1.711211 1.604660 1.567551 2.039526 2.500600 1.988658 2.386395 1.851088 1.988520 1.905159 2.793706 2.994564 3.026062 2.153064 2.664136 3.086686 2.466304 2.417711 2.725959 2.482300 2.434127 2.352169 2.426453 2.467274 2.363927 2.506714 2.734878 2.719311 2.788463 2.959509 2.726195 2.755667 2.684321 2.815666 3.020744 2.747729 2.786865 2.853450 2.812987 2.904799 2.804833 2.934271 2.654376 2.906046 2.700635 2.749980 2.877414 2.810410 2.847892 2.776429 2.671287 2.884883 3.373654 3.511931 4.849614 5.109599 5.179379 5.233462 13.849516 13.890192 13.873169 29.686822 57.406089 57.404273 57.406110 57.401776 57.386297 57.384847 57.385807 80.073760 105.853688 105.845677 105.841759 105.843285 495.116776 1.022355403372D+03 PT1503.100S Sun Dec 3 09:58:14 2017 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 24 S O O O O N C C C C C C C H H H H H H H H H H H 0.015226 -0.419361 -0.187171 -0.217727 -0.201116 -0.237875 -0.094660 -0.808282 0.171805 0.310449 0.257594 -0.771663 -0.814075 0.282290 0.329505 0.318996 0.259891 0.244435 0.270764 0.257243 0.272287 0.258083 0.113037 0.390326 0.00000 -14.07500 -10.05826 -10.03814 -10.03333 -9.98981 -9.94702 -9.91962 -9.90574 -7.69728 -5.72045 -5.71585 -5.70591 -1.03588 -0.99309 -0.97430 -0.95501 -0.87956 -0.75512 -0.70757 -0.69598 -0.67169 -0.59697 -0.59416 -0.58304 -0.49986 -0.47937 -0.45901 -0.44132 -0.43125 -0.42488 -0.41710 -0.41169 -0.39472 -0.39207 -0.38256 -0.37300 -0.36443 -0.35995 -0.35616 -0.34634 -0.34192 -0.32963 -0.30522 -0.29075 -0.25777 -0.25176 -0.23813 -0.22846 -0.21917 -0.08733 -0.06559 -0.03383 -0.01034 0.00155 0.02588 0.06671 0.07780 0.09354 0.10000 0.11064 0.11183 0.12400 0.13569 0.14828 0.15073 0.16062 0.17026 0.17518 0.18094 0.18472 0.21099 0.21555 0.23521 0.24299 0.25423 0.26089 0.26252 0.27745 0.29704 0.31284 0.32045 0.32624 0.33610 0.34702 0.36717 0.37530 0.38967 0.41044 0.42279 0.43487 0.44656 0.45866 0.47663 0.48152 0.49152 0.50349 0.52330 0.55206 0.57213 0.59272 0.62063 0.63081 0.64485 0.65151 0.67133 0.72404 0.73614 0.74463 0.75885 0.77676 0.80603 0.83311 0.85673 0.86842 0.87819 0.88188 0.90845 0.92446 0.94646 0.98930 1.00303 1.00804 1.05694 1.07419 1.08456 1.09860 1.11006 1.14694 1.15482 1.18254 1.22711 1.30742 1.35843 1.46419 1.60618 1.64562 1.69902 1.71937 5.12113 5.13646 5.14317 7.34421 22.33983 22.39040 22.41282 22.53889 22.59610 22.61366 22.62307 31.46805 41.44290 41.51882 41.53333 41.54254 191.57257 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 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 -88.09538 -18.82855 -18.78171 -18.77006 -18.76877 -14.07500 -10.05826 -10.03814 -10.03333 -9.98981 -9.94702 -9.91962 -9.90574 -7.69728 -5.72045 -5.71585 -5.70591 -1.03588 -0.99309 -0.97430 -0.95501 -0.87956 -0.75512 -0.70757 -0.69598 -0.67169 -0.59697 -0.59416 -0.58304 -0.49986 -0.47937 -0.45901 -0.44132 -0.43125 -0.42488 -0.41710 -0.41169 -0.39472 -0.39207 -0.38256 -0.37300 -0.36443 -0.35995 -0.35616 -0.34634 -0.34192 -0.32963 -0.30522 -0.29075 -0.25777 -0.25176 -0.23813 -0.22846 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74103 1.22738 0.97713 1.00943 1.06976 0.88542 1.79247 1.79513 1.80857 0.21177 0.21186 0.20983 0.62590 0.65304 0.82433 0.46094 0.58711 0.92725 1.13236 0.85938 0.95440 0.88647 1.00917 1.18895 1.25024 0.23026 0.41859 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0.50504 0.22155 0.50424 0.24651 0.49318 0.39286 0.47014 0.13903 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 24 S O O O O N C C C C C C C H H H H H H H H H H H -0.018341 -0.409826 -0.217334 -0.251403 -0.229022 -0.201029 -0.112803 -0.741238 0.195784 0.310561 0.240164 -0.738381 -0.795363 0.287656 0.316746 0.305883 0.264626 0.244321 0.258383 0.263163 0.273417 0.249251 0.113955 0.390830 0.00000 4.97759907e-01 4.89213097e-01 -3.98621860e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2652 1.2435 -1.0132 2.0429 -81.5657 -91.2836 -84.0859 -0.2085 -5.4084 -5.1154 4.0794 -5.6385 1.5592 -0.2085 -5.4084 -5.1154 75.1266 -78.3549 -24.4494 -12.5787 -33.0345 -0.3656 -13.7756 -7.6947 -11.4603 1.4473 -1276.6002 -1390.5725 -734.3740 -91.0130 -93.5386 -0.6883 -86.6703 -27.1278 -58.1565 -394.5861 -338.4161 -365.0477 -15.2838 -20.5634 -3.0197 0 -1026.2309958 3.857E-9 9.887E-5 3.0329157,-4.1921062,1.1591905,-0.155036,-4.0210197,-3.8031541 C01 [X(C7H11N1O4S1)] 0.4977599 0.4892131 -0.3986219 @ 0.000043740 -0.000103353 -0.000005289 -0.000096479 -0.000040045 0.000009642 0.000105127 -0.000027813 0.000082478 0.000029663 -0.000182748 -0.000166071 0.000091902 0.000098252 0.000051970 0.000000487 0.000048384 -0.000030101 -0.000049201 -0.000185074 0.000126511 0.000022352 0.000137704 0.000045342 -0.000145397 0.000175627 -0.000043994 -0.000126631 0.000324513 0.000315608 0.000096117 -0.000287326 -0.000150226 -0.000023519 -0.000162883 -0.000141107 -0.000044954 0.000173436 -0.000015814 0.000082453 0.000073595 -0.000054488 -0.000049568 0.000006705 0.000033950 0.000019886 -0.000003026 -0.000035049 0.000019043 -0.000015660 0.000007194 -0.000005041 0.000000864 -0.000009012 0.000041321 0.000038901 -0.000002877 0.000000130 -0.000017240 -0.000010449 -0.000009968 -0.000005814 -0.000019077 -0.000032412 -0.000012968 0.000029248 -0.000027005 -0.000005685 0.000003893 0.000057954 -0.000028343 -0.000022282 194.1441999999999 AuxInfo=1/0/N:12,13,8,10,11,7,9,6,4,5,2,3,1/E:(1,2)(4,5)(9,10)/CRV:4.3,5.3,7.3,9.1,10.1,12.1/rA:24SOO1O1O1NCCC3C3C3CCHHHHHHHHHHH/rB:;;;;;s6;s1s7;s2s3s7;s4s6;s5s6;s10;s11;s7;s8;s8;s12;s12;s12;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000223583 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H11NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.1441999999999 0 1 AuxInfo=1/0/N:12,13,8,10,11,7,9,6,4,5,2,3,1/E:(1,2)(4,5)(9,10)/CRV:4.3,5.3,7.3,9.1,10.1,12.1/rA:24SOO1O1O1NCCC3C3C3CCHHHHHHHHHHH/rB:;;;;;s6;s1s7;s2s3s7;s4s6;s5s6;s10;s11;s7;s8;s8;s12;s12;s12;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2084.inp" -scrdir="/scratch/" chk=000223583-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000223583 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000440 0.000115 0.048752 0.015850 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.762621e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 962.1418534603 160 368 160 54 54 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 24 24 24 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 0 194.1441999999999 AuxInfo=1/0/N:12,13,8,10,11,7,9,6,4,5,2,3,1/E:(1,2)(4,5)(9,10)/CRV:4.3,5.3,7.3,9.1,10.1,12.1/rA:24SOO1O1O1NCCC3C3C3CCHHHHHHHHHHH/rB:;;;;;s6;s1s7;s2s3s7;s4s6;s5s6;s10;s11;s7;s8;s8;s12;s12;s12;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.570300 0.000000 5.336563 2.323608 0.000000 4.328057 3.317964 3.052555 0.000000 4.556581 5.944855 4.684398 4.166956 0.000000 3.295936 3.648150 2.870645 2.312153 2.351386 0.000000 2.862999 2.427819 2.479306 2.641600 3.702438 1.490667 0.000000 1.893777 2.739222 3.760741 2.967911 4.609841 2.534259 1.544818 0.000000 4.279297 1.394743 1.246767 2.651182 4.665708 2.470784 1.542175 2.591013 0.000000 4.083143 3.945245 3.149477 1.264821 2.914829 1.440026 2.460328 3.123018 2.909013 0.000000 3.732899 4.846636 3.770052 3.653076 1.258817 1.435107 2.550758 3.587278 3.600364 2.544102 0.000000 5.138621 5.408776 4.293270 2.426635 2.730586 2.565973 3.877209 4.519291 4.318300 1.509440 3.029562 0.000000 3.896134 5.094188 4.164791 4.830762 2.425095 2.531103 2.921607 3.967293 3.962673 3.889865 1.523817 4.540858 0.000000 2.971202 2.915495 2.873686 3.718521 3.831686 2.102043 1.102301 2.148741 2.116883 3.371381 2.575901 4.657909 2.322800 0.000000 2.487932 2.934630 4.006708 2.398301 4.912702 2.826156 2.198463 1.097375 2.903849 2.875070 4.066129 4.206114 4.756977 3.078419 0.000000 2.419652 2.460189 4.049408 3.770523 5.580727 3.470110 2.175850 1.099804 2.809180 4.098013 4.472293 5.547065 4.584316 2.474375 1.786167 0.000000 5.800881 5.793332 4.259650 3.168731 2.481405 2.866986 4.246577 5.174513 4.559312 2.169829 2.968125 1.102925 4.389808 4.863253 5.023470 6.162730 0.000000 5.834885 5.723250 4.729003 2.501566 3.822566 3.443535 4.572009 5.064115 4.787188 2.115158 4.098747 1.100772 5.597257 5.470907 4.537467 6.044083 1.809023 0.000000 4.921820 6.091426 5.149479 3.157655 2.477063 2.900293 4.273834 4.717723 5.024382 2.174253 3.046797 1.102204 4.548661 4.960834 4.442604 5.804704 1.756349 1.811000 0.000000 3.137485 5.066988 4.643925 5.091071 3.130841 2.878173 2.896427 3.562313 4.156760 4.285114 2.184315 5.097046 1.105216 2.156562 4.472711 4.068436 5.148166 6.122605 4.999582 0.000000 4.708395 6.173782 5.073207 5.714688 2.494769 3.419783 4.003131 5.006974 5.004152 4.656478 2.124393 5.024306 1.099674 3.414752 5.764306 5.646190 4.719246 6.116270 4.900731 1.791933 0.000000 4.482466 4.676236 3.582720 4.960331 3.175993 2.833689 2.898531 4.168070 3.555461 4.169243 2.192046 4.960614 1.105228 2.147044 5.001074 4.610019 4.712434 5.951660 5.188494 1.798659 1.791657 0.000000 1.385405 5.125269 5.490568 3.883931 3.810157 2.958157 3.157330 2.473748 4.590715 3.442911 3.313871 4.186512 3.933264 3.526215 2.638511 3.362692 4.929094 4.867770 3.774020 3.439675 4.613104 4.709940 0.000000 5.564711 0.995302 2.406733 3.819097 6.615974 4.381244 3.296199 3.722974 1.962037 4.535141 5.560931 5.915357 5.811405 3.738457 3.817311 3.418920 6.216413 6.125563 6.709315 5.887768 6.858901 5.269822 6.080820 0.000000 C7H11NO4S 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 0 194.1441999999999 AuxInfo=1/0/N:12,13,8,10,11,7,9,6,4,5,2,3,1/E:(1,2)(4,5)(9,10)/CRV:4.3,5.3,7.3,9.1,10.1,12.1/rA:24SOO1O1O1NCCC3C3C3CCHHHHHHHHHHH/rB:;;;;;s6;s1s7;s2s3s7;s4s6;s5s6;s10;s11;s7;s8;s8;s12;s12;s12;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.6995876 0.6430947 0.4942026 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= 5460 NPrTT= 27333 LenC2= 5120 LenP2D= 17249. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.25D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1025.84027309560 -1025.49041093089 0.349862164710 -1026.10727421052 -0.616863279630 -1026.19900091315 -0.091726702628 -1026.22449676195 -0.025495848805 -1026.22984676433 -0.005350002378 -1026.23077966703 -0.000932902695 -1026.23087298004 -0.000093313011 -1026.23088039370 -0.000007413666 -1026.23101067450 -0.000130280799 -1026.23100879443 0.000001880072 -1026.23101138252 -0.000002588095 -1026.23101138521 -0.000000002688 -1026.23101141952 -0.000000034305 -1026.23101142161 -0.000000002090 -1026.23101142196 -0.000000000352 -1026.23101142202 -0.000000000065 -1026.23101142201 0.000000000015 -1026.23101142 18 1.022355380565e+03 -4.341192985343e+03 1.330464739896e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 939524096 MDV= 856472875 LenX= 856472875 LenY= 856446834 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047422. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.63D-15 1.33D-09 XBig12= 2.02D+02 7.94D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.63D-15 1.33D-09 XBig12= 1.21D+02 3.17D+00. 72 vectors produced by pass 2 Test12= 7.63D-15 1.33D-09 XBig12= 2.08D-01 4.43D-02. 72 vectors produced by pass 3 Test12= 7.63D-15 1.33D-09 XBig12= 2.19D-04 1.51D-03. 50 vectors produced by pass 4 Test12= 7.63D-15 1.33D-09 XBig12= 2.40D-08 1.20D-05. 5 vectors produced by pass 5 Test12= 7.63D-15 1.33D-09 XBig12= 2.44D-12 3.50D-07. 2 vectors produced by pass 6 Test12= 7.63D-15 1.33D-09 XBig12= 7.71D-16 6.02D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 345 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.153 1.887 107.656 1.076 5.577 94.678 246.702 1.144 183.250 15.726 8.972 161.925 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1060.100S Sun Dec 3 10:05:12 2017 -88.09537 -18.82855 -18.78170 -18.77006 -18.76877 -14.07501 -10.05826 -10.03814 -10.03333 -9.98981 -9.94702 -9.91962 -9.90575 -7.69727 -5.72045 -5.71584 -5.70589 -1.03587 -0.99310 -0.97430 -0.95500 -0.87956 -0.75512 -0.70758 -0.69598 -0.67170 -0.59697 -0.59417 -0.58304 -0.49986 -0.47937 -0.45901 -0.44132 -0.43125 -0.42488 -0.41710 -0.41169 -0.39473 -0.39207 -0.38257 -0.37300 -0.36443 -0.35995 -0.35616 -0.34634 -0.34192 -0.32963 -0.30522 -0.29075 -0.25777 -0.25176 -0.23813 -0.22845 -0.21916 -0.08734 -0.06559 -0.03383 -0.01034 0.00156 0.02587 0.06671 0.07780 0.09354 0.10000 0.11063 0.11182 0.12400 0.13568 0.14827 0.15072 0.16062 0.17025 0.17517 0.18093 0.18471 0.21099 0.21555 0.23517 0.24298 0.25424 0.26089 0.26249 0.27743 0.29705 0.31280 0.32043 0.32622 0.33608 0.34701 0.36716 0.37528 0.38966 0.41047 0.42276 0.43488 0.44656 0.45867 0.47664 0.48152 0.49153 0.50350 0.52328 0.55204 0.57215 0.59272 0.62062 0.63081 0.64485 0.65150 0.67132 0.72405 0.73613 0.74464 0.75885 0.77677 0.80602 0.83310 0.85672 0.86841 0.87819 0.88187 0.90846 0.92446 0.94648 0.98930 1.00301 1.00805 1.05693 1.07420 1.08455 1.09859 1.11007 1.14694 1.15483 1.18255 1.22711 1.30742 1.35842 1.46419 1.60616 1.64562 1.69901 1.71939 5.12113 5.13648 5.14318 7.34423 22.33982 22.39040 22.41282 22.53889 22.59610 22.61366 22.62307 31.46804 41.44290 41.51882 41.53334 41.54254 191.57258 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 24 S O O O O N C C C C C C C H H H H H H H H H H H -0.018291 -0.409783 -0.217303 -0.251378 -0.229026 -0.201046 -0.112742 -0.741239 0.195639 0.310510 0.240205 -0.738521 -0.795383 0.287663 0.316757 0.305866 0.264679 0.244346 0.258423 0.263174 0.273433 0.249255 0.113918 0.390842 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O O O N C C C C C C C 0.095627 -0.018941 -0.217303 -0.251378 -0.229026 -0.201046 0.174921 -0.118616 0.195639 0.310510 0.240205 0.028927 -0.009521 0.00000 -4.54350040e-01 4.39315890e-01 4.96361255e-01 1.26152832e+02 1.88731202e+00 1.07655724e+02 1.07644605e+00 5.57705088e+00 9.46779039e+01 -7.9684 -0.0011 0.0016 0.0021 5.9090 11.6283 39.3270 48.1485 55.5146 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 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|A|A|A 39.1917 48.0174 55.5117 67.9605 96.9355 137.6198 146.3528 213.5266 216.4892 241.5704 252.4793 257.6429 266.4676 339.1655 363.7655 390.1191 405.0026 450.0633 508.6456 545.5967 553.9023 580.1044 616.2328 632.7824 645.7714 702.4251 704.9543 785.8167 879.6054 913.4346 954.8487 993.5979 1036.0899 1039.5956 1046.5941 1064.6075 1071.1912 1135.1682 1184.7628 1231.1788 1257.5804 1268.2743 1293.5737 1302.3959 1353.3299 1381.5132 1391.4860 1426.6084 1445.0596 1446.2805 1463.4591 1478.9376 1598.4406 1623.5145 1661.1590 2443.0684 2987.1774 3012.4053 3071.5814 3077.8967 3078.8870 3102.1203 3130.0675 3133.1260 3159.5923 3520.5137 6.3635 4.4456 6.4793 4.9706 4.5156 8.0035 7.8600 1.0900 2.0795 1.2174 1.2286 4.3591 4.1740 6.1087 4.7263 5.7196 4.5132 3.1946 3.6571 3.3074 2.8008 3.4017 2.5425 2.7941 2.3669 2.6650 4.1193 1.4411 6.0912 2.4485 2.1235 1.7795 1.9564 1.7286 1.9964 2.7952 2.1179 3.9414 1.3619 1.9323 3.1673 1.6535 1.2929 2.3762 1.4020 1.2366 1.2145 1.1057 1.0555 1.0765 1.0752 1.0467 7.1125 8.8388 9.8763 1.0383 1.0382 1.0359 1.0797 1.0967 1.0621 1.0957 1.0981 1.1032 1.1062 1.0641 0.0058 0.0060 0.0118 0.0135 0.0250 0.0893 0.0992 0.0293 0.0574 0.0419 0.0461 0.1705 0.1746 0.4140 0.3685 0.5129 0.4362 0.3813 0.5575 0.5801 0.5063 0.6745 0.5689 0.6592 0.5815 0.7747 1.2061 0.5243 2.7767 1.2037 1.1407 1.0351 1.2374 1.1007 1.2884 1.8666 1.4318 2.9924 1.1263 1.7257 2.9513 1.5670 1.2746 2.3747 1.5129 1.3906 1.3855 1.3259 1.2986 1.3267 1.3568 1.3489 10.7070 13.7263 16.0571 3.6513 5.4582 5.5387 6.0017 6.1216 5.9318 6.2125 6.3386 6.3803 6.5063 7.7704 2.9249 4.4595 3.6995 0.7591 4.4018 1.5154 0.8667 1.6899 5.6055 19.4325 6.8697 4.1155 4.6643 5.6159 1.6765 0.5086 0.1759 3.4518 13.2167 55.5490 4.3639 74.0993 18.7093 28.7309 64.4901 35.7975 19.1302 3.9150 14.5291 6.5665 11.1831 110.3791 12.3341 4.6483 9.4985 72.9084 164.2914 19.4513 105.9837 240.5174 62.7354 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