Gaussian 09 GINC-KIMIK2109 CBGUSER 000006790 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 214.17689999999988 0 1 AuxInfo=1/0/N:15,14,13,11,12,10,7,6,9,8,5,2,3,4,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:24SOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;;;s6;s1s6;s5s7;s8;s6;s9s10;s7;s11;s13s14;s10;s11;s12;s13;s14;s15;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30689.inp" -scrdir="/scratch/" chk=000006790.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000006790 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 R24 R25 1 1 1 1 2 5 5 5 6 6 6 7 7 8 9 10 10 11 11 12 13 13 14 14 15 2 3 4 8 24 9 22 23 7 8 11 9 13 10 12 12 16 14 17 18 15 19 15 20 21 1.632 1.4521 1.4513 1.7575 0.9861 1.4166 1.0121 1.0083 1.4153 1.4044 1.4044 1.4045 1.4043 1.3953 1.3952 1.3918 1.0856 1.3951 1.0828 1.0873 1.3952 1.0856 1.3917 1.0862 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A39 A40 2 2 2 3 3 4 1 9 9 22 7 7 8 6 6 9 1 1 6 5 5 7 8 8 12 6 6 14 9 9 10 7 7 15 11 11 15 13 13 14 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 4 8 4 8 8 24 22 23 23 8 11 11 9 13 13 6 10 10 7 12 12 12 16 16 14 17 17 10 18 18 15 19 19 15 20 20 14 21 21 107.2785 108.4019 104.8332 121.1304 107.5657 106.5145 115.4373 119.0725 122.334 118.5934 119.2654 119.2694 121.4652 119.2807 119.2774 121.4419 122.8125 116.4957 120.6918 121.5796 117.7383 120.6821 120.0365 122.3894 117.5739 120.6869 123.8616 115.3819 120.0435 120.7952 119.1613 120.6837 122.6955 116.6207 120.0448 120.0151 119.9364 120.0378 119.9916 119.9704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 3 4 8 2 2 3 3 4 4 22 22 23 23 8 8 11 11 7 7 11 11 7 7 8 8 6 6 13 13 6 6 9 9 1 1 6 6 5 5 7 7 8 8 16 16 6 6 17 17 7 7 19 19 11 11 20 20 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 2 2 2 8 8 8 8 8 8 9 9 9 9 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 13 13 13 13 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 24 24 24 6 10 6 10 6 10 7 12 7 12 9 13 9 13 1 10 1 10 14 17 14 17 5 12 5 12 15 19 15 19 12 16 12 16 10 18 10 18 9 18 9 18 15 20 15 20 14 21 14 21 13 21 13 21 -52.499 175.118 61.6641 69.9908 -110.0069 -176.0479 3.9543 -44.7891 135.2132 179.9718 -0.0404 0.099 -179.9131 -0.0131 -179.9905 179.9857 0.0083 179.9935 -0.0088 -0.0053 179.9924 0.0048 176.8283 -179.9964 -3.1729 -179.9982 0.0144 -0.0213 179.9913 -0.0245 -179.9673 179.9986 0.0558 -179.9724 0.2132 0.0298 -179.7847 -179.9815 -0.0498 0.0065 179.9382 -0.0285 -179.9614 179.7947 -0.1381 -0.0019 179.298 -177.0826 2.2173 0.0276 -179.8261 179.9738 0.12 -0.0142 179.8395 -179.3148 0.539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 144 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= 6328 NPrTT= 32219 LenC2= 5832 LenP2D= 19780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.54D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00586 0.01466 0.01475 0.01668 0.01917 0.01986 0.02008 0.02042 0.02079 0.02105 0.02127 0.02160 0.02162 0.02174 0.02177 0.02182 0.02266 0.02493 0.07910 0.09824 0.11157 0.15454 0.15875 0.16000 0.16000 0.16003 0.16009 0.16009 0.16066 0.16212 0.17409 0.19750 0.22000 0.22305 0.22552 0.23722 0.24302 0.24757 0.24916 0.25320 0.27218 0.28202 0.35128 0.35255 0.35306 0.35334 0.35477 0.35766 0.38757 0.41045 0.41770 0.43123 0.43406 0.44878 0.45424 0.45616 0.45814 0.46126 0.46287 0.46595 0.46739 0.47591 0.50250 0.57502 0.79731 RFO step: Lambda=-2.97419724D-07. 1 2 0.00098733 0.00000075 0.00000069 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 3.53458 3.06139 3.06728 3.50776 1.89320 2.61735 1.92090 1.91697 2.74482 2.71036 2.70975 2.75228 2.70484 2.63566 2.66999 2.66631 2.06855 2.63785 2.06564 2.06973 2.63943 2.07134 2.69468 2.06920 2.06902 1.90305 1.85659 1.69436 2.07404 1.90355 1.99086 1.86143 2.09474 2.13320 2.05524 2.04172 2.07658 2.16488 2.08733 2.06769 2.12816 2.13013 2.00146 2.15146 2.10692 2.08562 2.09064 2.08510 2.09056 2.10748 2.10774 2.08084 2.09450 2.10998 2.08977 2.08342 2.11952 2.10415 2.05952 2.10348 2.08984 2.08987 2.09136 2.09706 2.09477 1.28628 -0.97011 -3.02433 1.26366 -1.86123 -3.04736 0.11094 -0.68249 2.47581 -3.13921 0.00346 0.00245 -3.13808 0.00327 3.13997 -3.13962 -0.00292 -3.13729 -0.01385 0.00567 3.12910 0.00356 -3.12253 -3.13942 0.01768 -3.13967 0.00085 0.00699 -3.13568 0.00079 -3.13961 3.13737 -0.00302 -3.13868 -0.00813 0.01985 -3.13278 -3.13774 -0.00170 0.00491 3.14095 -0.01495 3.13218 3.13779 0.00173 -0.00201 -3.14126 3.12396 -0.01529 0.00080 -3.14147 3.14122 -0.00104 -0.00020 -3.14113 3.13905 -0.00188 0.00000 -0.00029 0.00007 0.00002 -0.00002 -0.00004 0.00001 0.00001 0.00007 0.00007 0.00001 0.00008 0.00005 0.00005 0.00004 0.00006 0.00002 0.00004 0.00001 0.00001 0.00003 0.00001 0.00006 0.00001 0.00002 -0.00009 -0.00002 0.00018 0.00009 -0.00003 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00003 0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00032 -0.00004 0.00017 -0.00010 0.00005 0.00000 0.00000 0.00000 -0.00005 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00005 -0.00042 0.00036 0.00017 -0.00010 -0.00003 -0.00030 0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00010 0.00010 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00087 -0.00082 -0.00081 -0.00122 -0.00146 -0.00105 -0.00128 -0.00093 -0.00116 0.00009 -0.00009 -0.00004 -0.00022 -0.00006 0.00001 -0.00009 -0.00003 -0.00015 0.00010 -0.00011 0.00014 -0.00001 -0.00004 -0.00005 -0.00008 -0.00014 0.00004 -0.00020 -0.00003 0.00006 -0.00004 0.00013 0.00003 0.00011 0.00026 -0.00013 0.00003 0.00011 0.00016 -0.00006 -0.00002 0.00010 0.00006 -0.00005 -0.00010 0.00002 0.00002 0.00005 0.00006 -0.00005 -0.00008 0.00004 0.00001 0.00001 0.00005 0.00001 0.00004 -0.00015 -0.00043 -0.00002 -0.00002 -0.00004 -0.00007 0.00001 0.00002 0.00016 0.00015 0.00000 0.00016 0.00009 0.00007 0.00007 0.00011 0.00005 0.00007 0.00001 0.00002 0.00007 0.00003 0.00010 0.00003 0.00004 -0.00047 0.00037 0.00041 0.00016 0.00006 -0.00048 -0.00008 0.00002 -0.00002 -0.00001 -0.00005 0.00000 0.00005 -0.00002 -0.00002 0.00004 0.00004 -0.00010 0.00007 -0.00004 0.00001 0.00003 -0.00003 0.00002 0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00004 -0.00001 0.00002 -0.00002 0.00012 -0.00003 0.00022 0.00011 -0.00068 -0.00021 -0.00101 -0.00037 -0.00117 -0.00065 0.00019 -0.00078 0.00006 -0.00010 0.00009 -0.00012 0.00006 -0.00019 0.00067 -0.00017 0.00070 0.00004 0.00009 0.00002 0.00007 0.00029 -0.00055 0.00010 -0.00074 -0.00021 -0.00003 -0.00002 0.00016 0.00024 0.00055 -0.00057 -0.00026 -0.00015 -0.00028 0.00068 0.00055 -0.00013 0.00000 -0.00044 -0.00032 0.00000 0.00006 -0.00006 0.00001 0.00025 0.00020 0.00008 0.00002 -0.00014 -0.00009 -0.00020 -0.00015 0.00017 -0.00048 0.00016 -0.00012 0.00001 -0.00006 0.00001 0.00002 0.00010 0.00013 -0.00002 0.00016 0.00007 0.00004 0.00003 0.00010 0.00004 0.00005 0.00000 0.00002 0.00004 0.00002 0.00008 0.00002 0.00003 -0.00043 -0.00005 0.00077 0.00033 -0.00004 -0.00051 -0.00038 0.00004 -0.00003 -0.00001 -0.00004 0.00001 0.00003 -0.00003 -0.00002 0.00005 -0.00006 0.00000 0.00008 -0.00006 0.00003 0.00003 -0.00004 0.00004 0.00001 0.00002 0.00004 -0.00006 0.00001 -0.00004 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00005 -0.00004 0.00000 0.00002 -0.00001 -0.00075 -0.00084 -0.00059 -0.00111 -0.00214 -0.00126 -0.00229 -0.00130 -0.00234 -0.00056 0.00010 -0.00082 -0.00016 -0.00016 0.00009 -0.00022 0.00003 -0.00035 0.00077 -0.00028 0.00084 0.00003 0.00005 -0.00003 -0.00001 0.00015 -0.00051 -0.00011 -0.00077 -0.00015 -0.00007 0.00011 0.00019 0.00035 0.00081 -0.00070 -0.00023 -0.00004 -0.00012 0.00061 0.00053 -0.00002 0.00006 -0.00050 -0.00042 0.00001 0.00008 0.00000 0.00007 0.00020 0.00011 0.00012 0.00003 -0.00013 -0.00004 -0.00020 -0.00011 3.53475 3.06091 3.06744 3.50764 1.89321 2.61729 1.92091 1.91698 2.74492 2.71049 2.70973 2.75244 2.70491 2.63570 2.67003 2.66640 2.06858 2.63791 2.06563 2.06975 2.63946 2.07136 2.69476 2.06922 2.06906 1.90262 1.85654 1.69513 2.07437 1.90351 1.99035 1.86105 2.09478 2.13317 2.05523 2.04168 2.07659 2.16491 2.08729 2.06767 2.12821 2.13007 2.00146 2.15154 2.10686 2.08565 2.09068 2.08505 2.09060 2.10749 2.10776 2.08088 2.09444 2.11000 2.08974 2.08344 2.11952 2.10413 2.05953 2.10347 2.08988 2.08983 2.09135 2.09708 2.09475 1.28553 -0.97095 -3.02492 1.26255 -1.86337 -3.04862 0.10865 -0.68380 2.47347 -3.13977 0.00356 0.00163 -3.13824 0.00311 3.14006 -3.13984 -0.00288 -3.13763 -0.01308 0.00539 3.12994 0.00359 -3.12248 -3.13945 0.01766 -3.13952 0.00034 0.00688 -3.13645 0.00064 -3.13967 3.13748 -0.00283 -3.13834 -0.00731 0.01915 -3.13301 -3.13779 -0.00182 0.00552 3.14148 -0.01497 3.13223 3.13730 0.00131 -0.00200 -3.14117 3.12396 -0.01522 0.00099 -3.14135 3.14133 -0.00101 -0.00033 -3.14117 3.13885 -0.00199 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000291 0.000040 0.005119 0.000987 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.314265e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 1 2 5 5 5 6 6 6 7 7 8 9 10 10 11 11 12 13 13 14 14 15 2 3 4 8 24 9 22 23 7 8 11 9 13 10 12 12 16 14 17 18 15 19 15 20 21 1.8704 1.62 1.6231 1.8562 1.0018 1.385 1.0165 1.0144 1.4525 1.4343 1.4339 1.4564 1.4313 1.3947 1.4129 1.4109 1.0946 1.3959 1.0931 1.0953 1.3967 1.0961 1.426 1.095 1.0949 -DE/DX = 0.0|-DE/DX = -0.0003|-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 = 0.0001|-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 = 0.0001|-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 A39 A40 2 2 2 3 3 4 1 9 9 22 7 7 8 6 6 9 1 1 6 5 5 7 8 8 12 6 6 14 9 9 10 7 7 15 11 11 15 13 13 14 1 1 1 1 1 1 2 5 5 5 6 6 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3 4 8 2 2 3 3 4 4 22 22 23 23 8 8 11 11 7 7 11 11 7 7 8 8 6 6 13 13 6 6 9 9 1 1 6 6 5 5 7 7 8 8 16 16 6 6 17 17 7 7 19 19 11 11 20 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 2 2 2 8 8 8 8 8 8 9 9 9 9 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 13 13 13 13 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 24 24 24 6 10 6 10 6 10 7 12 7 12 9 13 9 13 1 10 1 10 14 17 14 17 5 12 5 12 15 19 15 19 12 16 12 16 10 18 10 18 9 18 9 18 15 20 15 20 14 21 14 21 13 21 13 73.6983 -55.5831 -173.2814 72.4023 -106.6404 -174.6007 6.3565 -39.104 141.8533 -179.8632 0.198 0.1403 -179.7985 0.1871 179.9069 -179.8869 -0.1671 -179.7533 -0.7937 0.3249 179.2845 0.204 -178.9077 -179.8756 1.0127 -179.89 0.0486 0.4002 -179.6612 0.045 -179.8862 179.7579 -0.1733 -179.8333 -0.4655 1.1371 -179.4951 -179.7795 -0.0976 0.2811 179.9631 -0.8563 179.4606 179.7822 0.099 -0.115 -179.9809 178.9897 -0.8761 0.0456 -179.9927 179.9785 -0.0598 -0.0117 -179.9734 179.8541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.17689999999988 AuxInfo=1/0/N:15,14,13,11,12,10,7,6,9,8,5,2,3,4,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:24SOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;;;s6;s1s6;s5s7;s8;s6;s9s10;s7;s11;s13s14;s10;s11;s12;s13;s14;s15;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.631960 0.000000 1.452096 2.485879 0.000000 1.451340 2.503013 2.528647 0.000000 5.958578 6.594234 6.477153 6.568457 0.000000 2.781417 3.351079 3.913139 3.096692 3.743940 0.000000 4.080154 4.627779 5.021973 4.454104 2.462371 1.415256 0.000000 1.757507 2.687129 2.595735 2.577859 4.204593 1.404416 2.432826 0.000000 4.544179 5.224456 5.124629 5.180941 1.416616 2.433083 1.404493 2.788735 0.000000 2.687718 3.636458 2.822965 3.709511 3.689814 2.433054 2.808686 1.395320 2.414132 0.000000 3.102434 3.353061 4.490209 2.911490 4.894955 1.404357 2.432824 2.450227 3.712196 3.724202 0.000000 3.998482 4.821110 4.208703 4.882553 2.406907 2.808826 2.432898 2.414152 1.395199 1.391789 4.213110 0.000000 5.213805 5.595990 6.299453 5.354634 2.878896 2.432877 1.404303 3.712012 2.449968 4.212920 2.788626 3.723836 0.000000 4.494692 4.605462 5.884355 4.170813 5.107714 2.432732 2.808488 3.723944 4.212911 4.865728 1.395077 5.060765 2.414028 0.000000 5.382010 5.588193 6.661016 5.241704 4.274052 2.808601 2.432758 4.212944 3.723890 5.060837 2.414003 4.865601 1.395205 1.391743 0.000000 2.837841 3.818085 2.395901 3.996191 4.531170 3.430613 3.893605 2.179064 3.381104 1.085614 4.624608 2.124722 5.297908 5.849685 6.128139 0.000000 2.731755 2.805683 4.182772 2.285732 5.885266 2.199812 3.440520 2.757587 4.625384 4.145797 1.082782 4.906043 3.868043 2.100872 3.360909 4.877443 0.000000 4.830259 5.660027 4.770838 5.788652 2.630720 3.896050 3.421807 3.393972 2.163824 2.143380 5.300369 1.087304 4.610296 6.124365 5.839146 2.424157 5.976730 0.000000 6.208004 6.601454 7.209959 6.397580 2.592857 3.436840 2.190356 4.617211 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0.23032 -0.16175 0.02441 -0.16660 -0.07827 -0.06843 -0.08756 0.09523 0.08159 0.01805 -0.06907 -0.07006 0.15946 -0.15254 -0.00276 0.01441 -0.01744 0.03636 -0.00575 -0.05262 -0.06535 -0.01493 -0.04447 -0.09834 -0.09678 -0.06843 -0.06420 -0.09837 0.13666 0.01684 0.16591 -0.02508 0.03345 0.04033 -0.12871 -0.12753 -0.09049 0.02269 -0.23035 0.14945 0.00358 -0.17950 0.32270 -0.45966 0.58664 -0.51988 0.75273 -0.24904 0.41623 0.76661 0.20138 -0.69122 1.02914 -0.43799 -0.26448 -0.03797 0.15776 0.22608 -0.01149 0.15205 0.11557 -0.09597 -0.04090 -0.11384 0.27977 0.35742 0.24069 -0.21166 -0.13179 0.06536 0.03599 0.12265 -0.25498 -0.03761 0.00428 -0.20674 0.00567 -0.13936 -0.04657 0.00456 -0.09289 -0.01352 -0.01197 0.01511 0.01549 0.02943 -0.01293 0.01255 -0.02021 0.00113 -0.02185 0.00264 -0.05526 0.00969 -0.01058 -0.01899 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 0.74092 1.22756 0.97504 1.00622 1.16192 0.36710 1.80100 1.80029 1.79741 0.20785 0.20717 0.20869 0.76561 0.75798 0.71533 0.42759 0.27067 0.38960 1.13232 0.85945 0.93747 0.94268 1.32355 1.17460 0.97239 0.55653 0.45004 0.23754 1.13253 0.85903 0.95956 1.00440 1.14909 1.03826 1.22342 0.40278 0.32602 0.45660 1.13257 0.85901 0.96178 1.02061 1.26303 1.08591 1.05202 0.46804 0.34070 0.33885 1.15904 0.83140 0.81091 0.76470 0.95576 0.97833 1.21529 0.20273 0.21819 0.56148 1.17425 0.81370 0.75633 0.39995 0.91951 0.94607 0.78718 -0.41031 -0.10664 0.18891 1.17418 0.81378 0.75389 0.38149 0.93270 0.92130 0.82502 -0.22470 -0.09958 0.21494 1.17413 0.81379 0.73066 0.61022 0.84930 0.93794 0.90463 -0.02672 0.25812 0.28129 1.17441 0.81385 0.77058 0.33033 0.85325 0.94916 0.76828 -0.00596 -0.18194 0.17940 1.17436 0.81399 0.75446 0.53579 0.95831 0.93406 0.73573 0.05354 0.06199 0.22211 1.17432 0.81395 0.75361 0.56331 0.97095 0.92076 0.74802 0.18005 0.02145 0.22250 1.17424 0.81411 0.74210 0.54195 0.91290 0.93211 0.82408 0.11692 0.14893 0.26611 1.17432 0.81401 0.75029 0.52607 0.93306 0.93327 0.77303 0.11609 0.09632 0.25481 1.17438 0.81406 0.75651 0.52657 0.92534 0.95394 0.74617 -0.01991 0.16152 0.23913 1.17437 0.81409 0.75498 0.52170 0.94133 0.93212 0.75475 0.09539 0.04402 0.23554 0.51249 0.19600 0.51441 0.19455 0.51751 0.24730 0.52421 0.27208 0.51950 0.23802 0.52024 0.24232 0.49624 0.18507 0.49879 0.18346 0.46971 0.13086 7.6540 2.6966 3.0018 8.6525 -95.9558 -82.4640 -96.9005 2.6411 -8.0267 0.4527 -4.1824 9.3094 -5.1271 2.6411 -8.0267 0.4527 192.1144 18.4331 13.7545 63.4249 18.1902 22.3679 1.6220 6.0256 0.2898 -1.9980 -2643.3194 -1155.6531 -189.6405 83.8232 -48.5861 35.0222 0.1645 -40.3838 2.9096 -633.6355 -491.2706 -307.7975 10.8516 0.2567 -24.7849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.17689999999988 AuxInfo=1/0/N:15,14,13,11,12,10,7,6,9,8,5,2,3,4,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:24SOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;;;s6;s1s6;s5s7;s8;s6;s9s10;s7;s11;s13s14;s10;s11;s12;s13;s14;s15;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.870418 0.000000 1.620018 2.845985 0.000000 1.623135 2.800858 2.792006 0.000000 6.058079 6.584542 6.674515 6.947110 0.000000 2.885837 3.415959 4.174786 3.410480 3.784498 0.000000 4.207064 4.672405 5.286022 4.819079 2.469900 1.452494 0.000000 1.856227 2.792820 2.834536 2.921913 4.207323 1.434260 2.461142 0.000000 4.674783 5.264813 5.357180 5.589571 1.385043 2.514059 1.456443 2.822546 0.000000 2.748180 3.677299 2.983376 4.045940 3.713069 2.489407 2.861316 1.394732 2.456451 0.000000 3.244811 3.486282 4.796752 3.167800 4.956376 1.433938 2.486790 2.532923 3.817267 3.815112 0.000000 4.086458 4.843080 4.378961 5.257936 2.416970 2.875871 2.482323 2.423256 1.412898 1.410948 4.309542 0.000000 5.363792 5.649775 6.594528 5.709742 2.921145 2.478020 1.431338 3.767293 2.524937 4.292459 2.829553 3.802339 0.000000 4.638828 4.714559 6.190807 4.413539 5.165117 2.460163 2.852575 3.795988 4.308915 4.949291 1.395892 5.148956 2.442413 0.000000 5.545884 5.676963 6.978995 5.557607 4.317734 2.853538 2.466801 4.286311 3.805260 5.147904 2.450223 4.949074 1.396724 1.425962 0.000000 2.811575 3.815220 2.422037 4.235760 4.598256 3.470729 3.955841 2.158712 3.450342 1.094628 4.690338 2.183646 5.386863 5.915699 6.212614 0.000000 2.793562 2.982176 4.408433 2.365376 5.922614 2.186664 3.476260 2.780405 4.696396 4.170678 1.093088 4.949279 3.922535 2.160895 3.441142 4.861524 0.000000 4.915373 5.676086 4.907637 6.165708 2.650354 3.971071 3.476629 3.412141 2.175074 2.169387 5.404791 1.095256 4.694562 6.219708 5.927385 2.507839 6.027292 0.000000 6.351416 6.636058 7.486304 6.764818 2.612227 3.481293 2.201249 4.658222 2.774431 4.951013 3.925170 4.177754 1.096104 3.424734 2.142391 6.033007 5.018057 4.891216 0.000000 5.231741 5.174161 6.834852 4.735650 6.235517 3.450726 3.947528 4.687848 5.403887 5.925882 2.159600 6.218099 3.431068 1.094975 2.186657 6.840848 2.485743 7.296320 4.319662 0.000000 6.607727 6.663771 8.063131 6.523505 4.968273 3.948397 3.457408 5.381136 4.687676 6.215696 3.438194 5.922935 2.164694 2.189612 1.094881 7.288844 4.340272 6.851459 2.461397 2.516947 0.000000 6.589317 7.160813 6.990736 7.594711 1.016496 4.599141 3.391623 4.784942 2.088142 4.018194 5.857516 2.612781 3.937625 6.154535 5.334182 4.729614 6.775285 2.404747 3.576379 7.232370 5.970952 0.000000 6.688435 7.128198 7.461400 7.435857 1.014415 4.138297 2.698819 4.836995 2.108495 4.556589 5.100744 3.351481 2.612081 5.030165 3.957975 5.507959 6.143282 3.663902 1.955592 6.042302 4.414700 1.738607 0.000000 2.361372 1.001837 3.107324 2.914701 7.577404 4.301162 5.616161 3.677045 6.247422 4.558552 4.175279 5.788820 6.542562 5.360033 6.446350 4.565511 3.465568 6.593875 7.555609 5.661892 7.394360 8.150777 8.115420 0.000000 0.8564116 0.4263926 0.3077359 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= 173 173 173 173 173 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 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= 6328 NPrTT= 32219 LenC2= 5786 LenP2D= 19422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.60D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1063.25747697417 -1063.26181684076 -0.004339866589 -1063.64035267653 -0.378535835764 -1063.70290576856 -0.062553092028 -1063.79486097089 -0.091955202338 -1063.80080033375 -0.005939362856 -1063.80240466476 -0.001604331012 -1063.80256719683 -0.000162532064 -1063.80258567503 -0.000018478202 -1063.80258687816 -0.000001203131 -1063.80268912881 -0.000102250650 -1063.80268939549 -0.000000266681 -1063.80268927679 0.000000118703 -1063.80268954620 -0.000000269418 -1063.80268956028 -0.000000014079 -1063.80268956078 -0.000000000495 -1063.80268956093 -0.000000000147 -1063.80268956098 -0.000000000055 -1063.80268956096 0.000000000021 -1063.80268956 19 1.061644528762e+03 -4.756207630292e+03 1.502935813435e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200194. IVT= 113990 IEndB= 113990 NGot= 2818572288 MDV= 2697144623 LenX= 2697144623 LenY= 2697113206 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.01131786e+00 1.06091207e+00 1.18100459e+00 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 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.091602213 0.020265520 0.030150822 -0.012693906 -0.047987581 0.076839395 -0.105878384 0.138591840 -0.013238697 -0.021890151 -0.130583878 -0.107053436 -0.021855644 -0.010049713 -0.000210059 -0.011581131 -0.009802400 -0.002133010 0.009849765 -0.007787812 -0.000971359 0.020869803 0.035674312 0.009185508 0.036190544 0.042972509 0.000903032 -0.007055806 0.000297540 0.001085537 0.006955171 -0.030971665 0.005993268 0.002005973 0.006137593 -0.000152809 0.011385017 -0.018320462 0.000342485 -0.018111207 -0.004447108 0.000418342 0.022204547 0.007751761 -0.000565181 -0.008311332 -0.000793882 -0.000759816 -0.008482004 0.004162107 -0.003038746 0.002302939 0.004837348 -0.000232604 0.005023330 0.005008533 0.000198190 -0.001785397 -0.005711614 -0.000159632 0.005453254 -0.003186243 0.000001630 0.000903448 0.003135759 -0.000157528 0.004363033 -0.002604447 -0.000007623 -0.001464075 0.003411985 0.003562292 0.138591840 0.034656146 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1063.88641759443 -1063.88648129028 -0.000063695848 -1063.88646481843 0.000016471854 -1063.88648181585 -0.000016997422 -1063.88664211692 -0.000160301076 -1063.88664165061 0.000000466308 -1063.88664233319 -0.000000682574 -1063.88664243076 -0.000000097575 -1063.88664251564 -0.000000084877 -1063.88664252175 -0.000000006114 -1063.88664252171 0.000000000041 -1063.88664252189 -0.000000000176 -1063.88664252192 -0.000000000030 -1063.88664252190 0.000000000016 -1063.88664252 14 1.059677270086e+03 -4.666174622187e+03 1.459606015322e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200194. IVT= 113990 IEndB= 113990 NGot= 2818572288 MDV= 2697144623 LenX= 2697144623 LenY= 2697113206 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.310877 -18.791078 -18.773727 -18.773231 -14.041757 -9.985468 -9.956496 -9.949086 -9.943138 -9.936682 -9.930067 -9.924644 -9.924333 -9.921939 -9.918158 -7.901150 -5.920754 -5.919723 -5.918407 -0.992077 -0.906289 -0.888281 -0.877777 -0.812181 -0.770894 -0.722931 -0.697660 -0.686531 -0.637016 -0.587848 -0.585717 -0.553335 -0.519237 -0.499967 -0.480409 -0.469164 -0.459031 -0.455149 -0.421438 -0.406720 -0.400579 -0.394172 -0.383202 -0.381390 -0.372860 -0.357145 -0.329554 -0.326166 -0.322888 -0.306984 -0.275074 -0.264055 -0.254696 -0.248673 -0.243996 -0.243627 -0.235798 -0.196919 -0.110899 -0.088834 -0.062343 -0.054601 -0.011773 0.010207 0.019675 0.027273 0.033030 0.057947 0.071352 0.096051 0.113284 0.122117 0.123035 0.142594 0.152313 0.165398 0.182393 0.192602 0.205571 0.226147 0.228673 0.240700 0.249280 0.251938 0.253471 0.282019 0.299333 0.306821 0.318468 0.331662 0.335105 0.339271 0.341586 0.350483 0.361655 0.370506 0.377812 0.381202 0.386470 0.393574 0.404174 0.405777 0.418801 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2.933726 2.712180 3.024528 3.016408 3.253519 3.402749 3.708044 3.250430 3.869344 3.851533 3.172632 4.790372 13.805585 13.877965 13.872733 29.734271 57.411645 57.406005 57.399666 57.407788 57.411241 57.402993 57.402579 57.397683 57.392072 57.377586 80.071201 105.860977 105.855402 105.851686 495.372390 1.059677270086D+03 PT3093.200S 2017-04-14T10:37:06.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O O O N C C C C C C C C C C H H H H H H H H H 1.172029 -0.586569 -0.551700 -0.522506 -0.697840 0.531049 0.306986 -0.533357 0.348637 -0.244349 -0.368920 -0.473438 -0.371272 -0.277697 -0.268290 0.291511 0.291046 0.235198 0.203709 0.242471 0.237442 0.318683 0.317753 0.399425 0.00000 -9.98547 -9.95650 -9.94909 -9.94314 -9.93668 -9.93007 -9.92464 -9.92433 -9.92194 -9.91816 -7.90115 -5.92075 -5.91972 -5.91841 -0.99208 -0.90629 -0.88828 -0.87778 -0.81218 -0.77089 -0.72293 -0.69766 -0.68653 -0.63702 -0.58785 -0.58572 -0.55334 -0.51924 -0.49997 -0.48041 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1.62140 5.02998 5.06790 5.11467 7.35614 22.23704 22.46164 22.55794 22.57342 22.58608 22.64375 22.68552 22.69214 22.75292 22.77731 31.46309 41.36524 41.42224 41.46719 191.59452 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.31088 -18.79108 -18.77373 -18.77323 -14.04176 -9.98547 -9.95650 -9.94909 -9.94314 -9.93668 -9.93007 -9.92464 -9.92433 -9.92194 -9.91816 -7.90115 -5.92075 -5.91972 -5.91841 -0.99208 -0.90629 -0.88828 -0.87778 -0.81218 -0.77089 -0.72293 -0.69766 -0.68653 -0.63702 -0.58785 -0.58572 -0.55334 -0.51924 -0.49997 -0.48041 -0.46916 -0.45903 -0.45515 -0.42144 -0.40672 -0.40058 -0.39417 -0.38320 -0.38139 -0.37286 -0.35715 -0.32955 -0.32617 -0.32289 -0.30698 -0.27507 -0.26405 -0.25470 -0.24867 -0.24400 -0.24363 -0.23580 -0.19692 -0.11090 -0.08883 -0.06234 -0.05460 -0.01177 0.01021 0.01967 0.02727 0.03303 0.05795 0.07135 0.09605 0.11328 0.12212 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-0.07801 -0.03087 0.09915 0.11244 -0.00272 -0.00471 0.02809 0.05931 0.18643 -0.08314 -0.04034 -0.01768 -0.06014 -0.08869 0.06007 0.03369 0.00122 0.03074 -0.04338 -0.08115 -0.10360 -0.30077 -0.02407 -0.17528 -0.12783 0.35407 0.75263 0.61583 0.21449 1.39443 -0.12531 -0.67908 -0.22818 0.17617 0.12441 0.03397 0.07304 0.15231 -0.01721 0.03344 -0.00936 0.16858 0.13320 0.07117 0.16768 0.14204 -0.12187 -0.19087 -0.27106 -0.03548 -0.06224 -0.04238 -0.06882 0.02100 -0.13572 0.06089 0.03357 -0.06912 -0.02198 -0.00054 -0.00033 0.00789 0.00394 0.00026 -0.00368 0.00279 -0.00229 0.00190 0.00051 -0.06937 -0.01476 -0.02063 -0.01432 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 0.74107 1.22732 0.97831 1.00455 1.15584 0.57056 1.79818 1.79652 1.79507 0.20884 0.20813 0.21017 0.71579 0.70321 0.66196 0.48030 0.30274 0.47753 1.13266 0.85919 0.96489 0.96040 1.10169 1.25332 0.97998 0.40121 0.51495 0.39732 1.13287 0.85886 0.98359 1.00920 1.11267 0.95085 1.19651 0.43849 0.34639 0.48261 1.13288 0.85888 0.98134 1.01509 1.23908 0.95384 1.06521 0.49937 0.35606 0.41072 1.15902 0.83140 0.81234 0.75860 0.96384 0.98407 1.20934 0.19249 0.22399 0.54525 1.17435 0.81377 0.75429 0.46705 0.89490 0.93127 0.77919 -0.45278 -0.10518 0.19456 1.17429 0.81385 0.74804 0.46661 0.90999 0.89608 0.81547 -0.22323 -0.09184 0.22682 1.17432 0.81382 0.73393 0.66769 0.76776 0.93019 0.90546 -0.08467 0.18256 0.27533 1.17443 0.81392 0.76989 0.33916 0.85754 0.93450 0.76160 -0.01397 -0.16017 0.18207 1.17439 0.81402 0.75657 0.54718 0.95386 0.92620 0.73387 0.07422 0.05468 0.21168 1.17436 0.81398 0.75378 0.56957 0.96761 0.90286 0.74757 0.19211 0.04554 0.22585 1.17427 0.81416 0.74136 0.55332 0.89709 0.92401 0.82738 0.12063 0.14696 0.27146 1.17435 0.81404 0.75037 0.53639 0.92183 0.92691 0.77129 0.11325 0.08551 0.25865 1.17441 0.81411 0.75655 0.53551 0.91264 0.94788 0.74412 -0.02906 0.14989 0.24137 1.17440 0.81413 0.75416 0.53817 0.92889 0.92568 0.75276 0.08831 0.05020 0.23796 0.50567 0.20456 0.50902 0.20804 0.51329 0.25385 0.52010 0.28290 0.51491 0.24848 0.51560 0.25058 0.49309 0.18322 0.49521 0.18252 0.47587 0.14844 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 N C C C C C C C C C C H H H H H H H H H 0.963880 -0.565615 -0.512048 -0.512468 -0.680344 0.548582 0.263925 -0.366392 0.341034 -0.246672 -0.393225 -0.470632 -0.352586 -0.247435 -0.264656 0.289771 0.282939 0.232859 0.197001 0.236605 0.233821 0.323688 0.322271 0.375696 0.00000 2.95770956e+00 5.27118452e-01 4.41092656e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.5177 1.3398 1.1211 7.7181 -86.3622 -79.6727 -103.0733 10.3935 -7.4586 -3.2259 3.3405 10.0300 -13.3705 10.3935 -7.4586 -3.2259 160.6377 6.1641 -11.9624 62.6267 -6.7599 32.6450 8.6411 -5.6484 1.7291 11.4850 -2602.3286 -1210.8720 -260.8819 211.3408 -125.0467 69.8443 2.6614 19.4520 4.3897 -641.8542 -525.3753 -316.8258 -43.9032 -9.6385 8.8646 0 -1063.8866425 4.508E-9 6.094E-5 2.4836046,7.4570666,-9.9406712,7.7273187,-5.5452931,-2.3983607 C01 [X(C10H9N1O3S1)] 2.9577096 0.5271185 0.4410927 @ -0.000195194 0.000284986 0.000018516 -0.000082138 -0.000002667 0.000000587 0.000186131 -0.000214606 0.000084559 0.000049267 -0.000071235 -0.000046467 -0.000046676 -0.000020052 -0.000016767 -0.000030520 -0.000085501 -0.000012322 0.000038385 -0.000013753 -0.000002674 -0.000007497 0.000010505 0.000002313 0.000064106 0.000077635 0.000059611 -0.000050948 0.000012094 -0.000065211 -0.000015731 0.000024664 -0.000005670 0.000021837 0.000034622 -0.000013098 0.000020642 -0.000008915 -0.000020258 -0.000030441 -0.000033104 0.000000019 0.000040619 -0.000005042 0.000009298 -0.000013993 0.000016548 0.000009512 -0.000007478 -0.000001671 -0.000003248 0.000006072 0.000008364 -0.000006401 0.000011309 0.000005194 0.000000377 0.000002057 -0.000014661 -0.000001352 0.000008744 -0.000013711 0.000007532 0.000004885 0.000004666 -0.000004665 0.000010814 -0.000009878 0.000005441 0.000015748 0.000015516 0.000000364 214.17689999999988 AuxInfo=1/0/N:15,14,13,11,12,10,7,6,9,8,5,2,3,4,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:24SOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;;;s6;s1s6;s5s7;s8;s6;s9s10;s7;s11;s13s14;s10;s11;s12;s13;s14;s15;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2152 CBGUSER 000006790 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H9NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.17689999999988 0 1 AuxInfo=1/0/N:15,14,13,11,12,10,7,6,9,8,5,2,3,4,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:24SOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;;;s6;s1s6;s5s7;s8;s6;s9s10;s7;s11;s13s14;s10;s11;s12;s13;s14;s15;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25023.inp" -scrdir="/scratch/" chk=000006790-Freq.chk nprocshared=12 mem=21GB #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 000006790 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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| 0.000263 0.000059 0.011632 0.003076 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.318253e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1083.0046775632 176 408 176 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 214.17689999999988 AuxInfo=1/0/N:15,14,13,11,12,10,7,6,9,8,5,2,3,4,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:24SOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;;;s6;s1s6;s5s7;s8;s6;s9s10;s7;s11;s13s14;s10;s11;s12;s13;s14;s15;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.870419 0.000000 1.620017 2.845985 0.000000 1.623135 2.800858 2.792005 0.000000 6.058079 6.584542 6.674515 6.947110 0.000000 2.885837 3.415958 4.174786 3.410480 3.784499 0.000000 4.207064 4.672404 5.286021 4.819079 2.469900 1.452494 0.000000 1.856226 2.792820 2.834536 2.921912 4.207324 1.434261 2.461142 0.000000 4.674782 5.264813 5.357179 5.589571 1.385044 2.514059 1.456443 2.822546 0.000000 2.748180 3.677299 2.983376 4.045940 3.713069 2.489407 2.861316 1.394732 2.456451 0.000000 3.244812 3.486282 4.796752 3.167801 4.956376 1.433938 2.486790 2.532922 3.817267 3.815112 0.000000 4.086458 4.843080 4.378962 5.257935 2.416970 2.875871 2.482322 2.423257 1.412898 1.410948 4.309542 0.000000 5.363792 5.649775 6.594528 5.709742 2.921145 2.478020 1.431338 3.767293 2.524937 4.292460 2.829552 3.802338 0.000000 4.638829 4.714559 6.190807 4.413540 5.165118 2.460163 2.852575 3.795988 4.308916 4.949292 1.395892 5.148955 2.442413 0.000000 5.545884 5.676963 6.978995 5.557607 4.317734 2.853538 2.466801 4.286311 3.805260 5.147904 2.450223 4.949074 1.396723 1.425962 0.000000 2.811575 3.815220 2.422037 4.235760 4.598256 3.470729 3.955841 2.158712 3.450341 1.094628 4.690338 2.183646 5.386863 5.915699 6.212614 0.000000 2.793561 2.982175 4.408432 2.365376 5.922615 2.186663 3.476260 2.780404 4.696396 4.170678 1.093089 4.949279 3.922535 2.160895 3.441143 4.861523 0.000000 4.915372 5.676086 4.907637 6.165707 2.650354 3.971071 3.476628 3.412141 2.175074 2.169387 5.404790 1.095256 4.694562 6.219707 5.927385 2.507839 6.027291 0.000000 6.351416 6.636058 7.486304 6.764819 2.612227 3.481293 2.201249 4.658223 2.774431 4.951013 3.925170 4.177754 1.096104 3.424734 2.142391 6.033007 5.018057 4.891216 0.000000 5.231741 5.174160 6.834851 4.735651 6.235518 3.450726 3.947528 4.687847 5.403888 5.925882 2.159600 6.218098 3.431068 1.094974 2.186657 6.840848 2.485743 7.296319 4.319662 0.000000 6.607727 6.663770 8.063131 6.523505 4.968274 3.948397 3.457408 5.381136 4.687677 6.215696 3.438194 5.922935 2.164694 2.189611 1.094881 7.288844 4.340272 6.851459 2.461398 2.516947 0.000000 6.589317 7.160814 6.990737 7.594711 1.016495 4.599142 3.391623 4.784943 2.088142 4.018194 5.857516 2.612782 3.937625 6.154535 5.334182 4.729614 6.775285 2.404747 3.576380 7.232371 5.970953 0.000000 6.688436 7.128198 7.461400 7.435858 1.014416 4.138298 2.698819 4.836995 2.108496 4.556590 5.100744 3.351481 2.612081 5.030165 3.957974 5.507959 6.143283 3.663902 1.955592 6.042302 4.414700 1.738607 0.000000 2.361373 1.001838 3.107324 2.914701 7.577405 4.301162 5.616161 3.677045 6.247422 4.558552 4.175280 5.788820 6.542562 5.360033 6.446350 4.565511 3.465568 6.593875 7.555609 5.661891 7.394361 8.150778 8.115421 0.000000 C10H9NO3S 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 0 214.17689999999988 AuxInfo=1/0/N:15,14,13,11,12,10,7,6,9,8,5,2,3,4,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:24SOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;;;s6;s1s6;s5s7;s8;s6;s9s10;s7;s11;s13s14;s10;s11;s12;s13;s14;s15;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.8564116 0.4263926 0.3077359 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= 6328 NPrTT= 32219 LenC2= 5786 LenP2D= 19422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.60D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1063.29542869853 -1063.06840413156 0.227024566975 -1063.25877831797 -0.190374186417 -1062.83568055409 0.423097763883 -1063.83387168362 -0.998191129529 -1063.72104185078 0.112829832838 -1063.84848939622 -0.127447545443 -1063.88438797010 -0.035898573876 -1063.88612855531 -0.001740585208 -1063.88647704942 -0.000348494115 -1063.88653879089 -0.000061741463 -1063.88654118015 -0.000002389262 -1063.88665634069 -0.000115160544 -1063.88665575405 0.000000586645 -1063.88665646717 -0.000000713120 -1063.88665653030 -0.000000063131 -1063.88665663062 -0.000000100324 -1063.88665663297 -0.000000002344 -1063.88665663336 -0.000000000392 -1063.88665663345 -0.000000000090 -1063.88665663345 -0.000000000002 -1063.88665663342 0.000000000032 -1063.88665663 22 1.059677137539e+03 -4.666174248182e+03 1.459605776446e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124201186. IVT= 114982 IEndB= 114982 NGot= 2818572288 MDV= 2697143631 LenX= 2697143631 LenY= 2697112214 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= 15576 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= 2818571868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093500. 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= 15576 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= 9.13D-15 1.33D-09 XBig12= 7.18D+02 1.54D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.13D-15 1.33D-09 XBig12= 2.60D+02 3.08D+00. 72 vectors produced by pass 2 Test12= 9.13D-15 1.33D-09 XBig12= 9.99D-01 1.87D-01. 72 vectors produced by pass 3 Test12= 9.13D-15 1.33D-09 XBig12= 8.87D-04 3.67D-03. 62 vectors produced by pass 4 Test12= 9.13D-15 1.33D-09 XBig12= 2.27D-07 3.81D-05. 13 vectors produced by pass 5 Test12= 9.13D-15 1.33D-09 XBig12= 2.02D-11 5.05D-07. 3 vectors produced by pass 6 Test12= 9.13D-15 1.33D-09 XBig12= 2.92D-15 7.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 366 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.321 1.227 187.764 -1.585 0.007 76.385 457.414 2.237 464.321 -18.424 -9.365 166.087 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1029.800S 2017-04-14T10:38:49.000+02:00 -88.31088 -18.79108 -18.77373 -18.77323 -14.04176 -9.98547 -9.95650 -9.94909 -9.94314 -9.93669 -9.93007 -9.92465 -9.92434 -9.92194 -9.91816 -7.90115 -5.92076 -5.91972 -5.91841 -0.99208 -0.90629 -0.88828 -0.87778 -0.81218 -0.77090 -0.72293 -0.69766 -0.68653 -0.63702 -0.58785 -0.58572 -0.55334 -0.51924 -0.49997 -0.48041 -0.46917 -0.45903 -0.45515 -0.42144 -0.40672 -0.40058 -0.39417 -0.38321 -0.38139 -0.37286 -0.35715 -0.32956 -0.32617 -0.32289 -0.30699 -0.27507 -0.26406 -0.25470 -0.24868 -0.24399 -0.24363 -0.23580 -0.19692 -0.11090 -0.08884 -0.06235 -0.05460 -0.01178 0.01021 0.01967 0.02727 0.03303 0.05795 0.07135 0.09604 0.11327 0.12211 0.12303 0.14259 0.15231 0.16539 0.18239 0.19260 0.20557 0.22613 0.22867 0.24069 0.24925 0.25193 0.25346 0.28199 0.29933 0.30681 0.31846 0.33166 0.33511 0.33926 0.34159 0.35046 0.36163 0.37050 0.37780 0.38120 0.38647 0.39356 0.40415 0.40577 0.41879 0.42237 0.43566 0.44292 0.45058 0.47559 0.47931 0.50975 0.52414 0.54457 0.56738 0.57054 0.57456 0.58587 0.59814 0.61011 0.61742 0.62729 0.63993 0.67328 0.69061 0.72416 0.74044 0.75106 0.76327 0.78063 0.79278 0.80420 0.81761 0.84160 0.84886 0.86964 0.89905 0.91470 0.92279 0.95207 0.95979 0.99522 1.00499 1.01695 1.03006 1.08763 1.12328 1.14450 1.16202 1.19562 1.20757 1.25381 1.28367 1.34592 1.35768 1.41817 1.43391 1.48010 1.62141 5.02998 5.06790 5.11467 7.35615 22.23703 22.46163 22.55793 22.57342 22.58608 22.64375 22.68551 22.69214 22.75291 22.77731 31.46309 41.36524 41.42224 41.46718 191.59452 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 N C C C C C C C C C C H H H H H H H H H 0.963911 -0.565626 -0.512049 -0.512479 -0.680334 0.548571 0.263929 -0.366435 0.341000 -0.246680 -0.393227 -0.470649 -0.352585 -0.247414 -0.264646 0.289807 0.282954 0.232868 0.197006 0.236602 0.233824 0.323683 0.322271 0.375696 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O O N C C C C C C C C C C 0.963911 -0.189930 -0.512049 -0.512479 -0.034380 0.548571 0.263929 -0.366435 0.341000 0.043127 -0.110272 -0.237781 -0.155579 -0.010812 -0.030822 0.00000 -2.95901156e+00 -4.37003354e-01 5.23096629e-01 2.11321206e+02 1.22737422e+00 1.87764173e+02 -1.58492669e+00 7.06315391e-03 7.63853754e+01 -11.0314 -0.0027 -0.0019 -0.0015 5.2019 7.9252 41.5601 71.1670 106.1406 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 41.4921 71.1663 106.1390 138.4878 160.2599 173.8271 200.4124 233.2688 250.0705 294.8531 312.6925 331.9569 357.1809 368.0123 413.5583 423.4173 467.9093 471.3836 479.2965 509.4088 514.6668 539.5397 595.6325 624.9027 656.1635 710.8082 762.2093 777.2924 801.9897 822.8880 836.6818 882.5247 890.1312 950.5301 956.1825 965.4636 994.9784 1001.0275 1039.9246 1043.2814 1107.9061 1143.4888 1172.9052 1189.2075 1198.3614 1281.6099 1328.8315 1374.9670 1398.0034 1416.2157 1445.4249 1465.8974 1530.8872 1581.1310 1589.2014 1629.4415 1652.2879 3120.5063 3140.2545 3142.8994 3160.9522 3161.8094 3175.4715 3476.8435 3569.3744 3706.6465 8.0032 5.4841 3.1935 7.3331 3.5306 2.0595 5.0189 9.6786 2.7494 6.4808 4.6767 5.5194 1.3202 5.2695 8.0681 2.1944 1.8778 6.2945 1.8083 4.7771 4.9921 9.7742 3.4370 6.9726 3.0966 5.5406 1.4583 5.6502 1.8442 9.3593 1.6088 2.5183 4.8141 2.2544 2.6847 1.4178 1.3629 2.0262 1.9744 1.3408 2.3158 1.7576 1.7441 1.1372 1.5026 1.5038 1.9629 4.1586 2.8938 4.3528 2.7960 2.6715 4.1354 6.6773 5.5388 6.2388 1.2167 1.0868 1.0887 1.0893 1.0951 1.0958 1.0992 1.0660 1.0458 1.1029 0.0081 0.0164 0.0212 0.0829 0.0534 0.0367 0.1188 0.3103 0.1013 0.3320 0.2694 0.3583 0.0992 0.4205 0.8130 0.2318 0.2422 0.8241 0.2448 0.7304 0.7791 1.6764 0.7184 1.6042 0.7855 1.6494 0.4992 2.0113 0.6989 3.7340 0.6635 1.1556 2.2474 1.2001 1.4462 0.7787 0.7949 1.1963 1.2580 0.8598 1.6747 1.3540 1.4137 0.9475 1.2714 1.4553 2.0421 4.6321 3.3322 5.1437 3.4417 3.3823 5.7103 9.8352 8.2418 9.7596 1.9571 6.2351 6.3254 6.3394 6.4465 6.4545 6.5302 7.5925 7.8503 8.9282 0.7925 0.7170 2.3748 2.6103 13.7585 35.6215 2.9857 4.8570 36.2625 30.0686 10.1818 22.7992 13.6316 6.6624 86.4466 78.3472 85.3218 0.8505 63.3132 56.6356 8.5285 135.8259 0.1191 31.5893 6.4134 2.0574 100.8775 3.4550 12.8257 91.6660 31.7556 15.8509 29.9745 44.0380 48.0558 3.2154 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