Gaussian 09 GINC-KIMIK2021 CBGUSER 000170469 EM64L-G09RevD.01 6-Sep-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 212.20249999999987 0 1 AuxInfo=1/0/N:12,13,8,9,10,11,7,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(8,9,10,11)(12,13)/CRV:1.3,2.3,5.3,6.3,8.1,9.1,10.1,11.1/rA:25SSO1O1O1O1CCCC3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s7;s7;s1;s2;s10;s11;s8;s8;s8;s9;s9;s9;s10;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31939.inp" -scrdir="/scratch/" chk=000170469.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000170469 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 32 32 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 2 2 2 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 3 4 7 10 5 6 7 11 8 9 14 15 16 17 18 19 12 20 13 21 22 23 24 25 1.4517 1.4517 1.8409 1.7331 1.4517 1.4517 1.8409 1.7332 1.5381 1.5382 1.0954 1.0937 1.0936 1.0953 1.0937 1.0938 1.3343 1.0819 1.3344 1.0819 1.0849 1.0846 1.0848 1.0846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A41 A42 3 3 3 4 4 7 5 5 5 6 6 7 1 1 1 2 2 8 7 7 7 14 14 15 7 7 7 17 17 18 1 1 12 2 2 13 10 10 22 11 11 24 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 7 10 7 10 10 6 7 11 7 11 11 2 8 9 8 9 9 14 15 16 15 16 16 17 18 19 18 19 19 12 20 20 13 21 21 22 23 23 24 25 25 119.7811 108.0725 108.1037 108.0678 108.0929 103.5454 119.786 108.0775 108.0998 108.0715 108.0822 103.5458 108.4494 109.5432 109.5236 109.5248 109.5438 110.228 111.3384 112.2329 112.2449 107.1557 107.1663 106.3659 111.3775 112.1495 112.158 107.1679 107.1671 106.4945 117.6135 121.9558 120.4303 117.6172 121.9484 120.434 120.0803 122.4015 117.5181 120.0786 122.3999 117.5214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 10 10 10 3 3 4 4 7 7 5 5 5 6 6 6 11 11 11 5 5 6 6 7 7 1 1 1 2 2 2 9 9 9 1 1 1 2 2 2 8 8 8 1 1 20 20 2 2 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 2 8 9 2 8 9 2 8 9 12 20 12 20 12 20 1 8 9 1 8 9 1 8 9 13 21 13 21 13 21 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 22 23 22 23 24 25 24 25 64.9833 -54.5075 -175.5144 -66.0134 174.4958 53.4889 179.492 60.0012 -61.0057 -65.5166 114.7147 65.5205 -114.2481 179.9971 0.2284 65.9913 -174.5064 -53.4984 -65.018 54.4843 175.4923 -179.5022 -59.9999 61.0081 -65.5045 114.2583 65.5284 -114.7088 -179.995 -0.2323 59.4082 -60.7109 179.5492 -59.4193 -179.5385 60.7216 179.9878 59.8687 -59.8713 -59.4152 -179.5198 60.6942 59.412 -60.6926 179.5214 179.9935 59.8889 -59.8971 -179.8903 0.125 -0.1179 179.8974 179.8835 -0.1188 0.1169 -179.8853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 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 25 25 25 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= 6105 NPrTT= 29710 LenC2= 5699 LenP2D= 18271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.74D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00217 0.00268 0.00416 0.00541 0.01127 0.02105 0.02128 0.02898 0.02946 0.03123 0.03476 0.03814 0.04477 0.05167 0.05421 0.05563 0.05635 0.06813 0.07527 0.08171 0.08307 0.08914 0.09631 0.11112 0.11963 0.12227 0.13123 0.13539 0.14547 0.15316 0.15711 0.15928 0.15954 0.15983 0.15997 0.16013 0.16027 0.16207 0.16691 0.17255 0.18329 0.19846 0.21965 0.22481 0.23541 0.24692 0.26632 0.29936 0.31330 0.32163 0.33913 0.34200 0.34382 0.34398 0.34657 0.34922 0.35213 0.35420 0.35447 0.35528 0.35747 0.35772 0.39213 0.58515 0.61307 0.93248 0.94839 0.95191 RFO step: Lambda=-4.63513917D-07. 1 2 3 0.00204378 0.00000197 0.00000000 0.00000122 0.00000045 0.00000045 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 3.08377 3.08997 3.85162 3.61203 3.08047 3.09111 3.86444 3.61399 2.85475 2.85767 2.08802 2.08918 2.09126 2.08799 2.08942 2.09138 2.53919 2.06695 2.53922 2.06659 2.07195 2.07577 2.07188 2.07552 2.16623 1.89305 1.85831 1.86997 1.83272 1.81309 2.16453 1.90517 1.84445 1.86701 1.84845 1.80115 1.79811 1.91092 1.85807 1.85523 1.90051 2.11597 1.93453 1.93527 1.92194 1.90549 1.88474 1.88033 1.93687 1.93098 1.92665 1.91780 1.87855 1.87116 2.05114 1.95858 2.26698 2.05340 1.95800 2.26494 2.11340 2.10068 2.06885 2.11187 2.10193 2.06901 0.78177 -1.18681 2.78036 -1.59538 2.71922 0.40321 2.75371 0.78513 -1.53089 0.06158 -2.97009 2.38671 -0.64496 -1.93526 1.31625 0.78630 2.79536 -1.18136 -1.59590 0.41316 2.71962 2.74186 -1.53227 0.77419 -2.41427 0.61413 -0.08993 2.93847 1.86915 -1.38563 1.08914 -1.03018 -3.10960 -0.84191 -2.96123 1.24253 -3.02144 1.14242 -0.93700 -0.86573 -2.99933 1.21553 1.06207 -1.07153 -3.13986 -3.06265 1.08693 -0.98140 -3.04956 0.06695 -0.04072 3.07580 3.05331 -0.05858 0.04822 -3.06367 -0.00007 -0.00001 0.00022 -0.00011 0.00018 -0.00010 -0.00007 -0.00007 -0.00007 0.00008 -0.00004 0.00001 0.00000 -0.00004 -0.00003 0.00000 -0.00002 0.00000 -0.00004 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00007 0.00007 0.00004 0.00003 0.00004 -0.00013 -0.00003 -0.00001 0.00004 0.00004 0.00001 -0.00007 -0.00002 -0.00002 0.00003 0.00006 -0.00002 -0.00002 0.00002 -0.00004 -0.00005 0.00001 0.00002 0.00005 0.00003 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00004 -0.00001 -0.00003 0.00000 0.00002 -0.00003 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00003 -0.00003 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00004 -0.00002 0.00002 -0.00004 -0.00007 -0.00003 0.00063 -0.00012 0.00005 -0.00012 0.00027 -0.00005 -0.00009 0.00002 0.00000 0.00004 -0.00002 -0.00006 -0.00002 -0.00004 0.00000 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00035 0.00020 0.00008 0.00016 -0.00003 -0.00002 0.00011 -0.00014 -0.00029 0.00024 0.00002 0.00004 0.00010 -0.00034 -0.00002 0.00033 -0.00038 0.00028 -0.00011 0.00001 -0.00006 -0.00020 0.00032 0.00005 -0.00001 0.00005 0.00008 -0.00020 0.00017 -0.00009 0.00013 0.00015 -0.00028 0.00025 0.00004 -0.00028 -0.00012 0.00013 -0.00001 -0.00007 0.00017 -0.00009 0.00018 -0.00011 -0.00021 0.00035 0.00007 -0.00004 0.00033 0.00005 -0.00006 0.00002 0.00000 -0.00039 -0.00040 -0.00023 -0.00025 0.00261 0.00241 0.00274 0.00238 0.00218 0.00251 0.00225 0.00204 0.00238 -0.00062 -0.00053 -0.00066 -0.00058 -0.00037 -0.00029 0.00160 0.00193 0.00190 0.00148 0.00181 0.00178 0.00149 0.00181 0.00179 -0.00029 -0.00006 -0.00003 -0.00036 -0.00013 -0.00010 -0.00002 0.00021 0.00024 -0.00015 0.00010 -0.00009 0.00017 0.00042 -0.00017 0.00028 -0.00031 -0.00011 -0.00003 0.00092 -0.00050 0.00018 -0.00015 -0.00053 -0.00037 -0.00013 0.00020 -0.00005 0.00000 -0.00001 -0.00008 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00003 -0.00034 0.00037 0.00026 0.00000 0.00006 -0.00041 -0.00004 -0.00013 0.00035 -0.00015 0.00012 -0.00016 -0.00032 0.00011 -0.00026 0.00029 0.00015 -0.00003 0.00006 -0.00017 -0.00021 0.00008 0.00005 0.00020 0.00016 -0.00001 0.00003 0.00009 -0.00019 -0.00009 0.00015 -0.00002 -0.00015 0.00005 0.00014 -0.00013 -0.00012 0.00001 0.00010 -0.00019 0.00007 0.00013 -0.00048 -0.00070 -0.00055 -0.00033 -0.00055 -0.00040 -0.00022 -0.00044 -0.00029 -0.00052 -0.00030 -0.00073 -0.00051 -0.00087 -0.00064 -0.00026 -0.00017 0.00012 0.00001 0.00011 0.00039 0.00001 0.00010 0.00038 -0.00179 -0.00139 -0.00154 -0.00113 -0.00172 -0.00131 -0.00129 -0.00131 -0.00132 -0.00111 -0.00113 -0.00114 -0.00158 -0.00160 -0.00161 -0.00130 -0.00151 -0.00142 -0.00172 -0.00194 -0.00184 -0.00119 -0.00140 -0.00130 0.00037 -0.00026 0.00011 -0.00052 0.00060 0.00006 0.00009 -0.00045 -0.00019 -0.00006 0.00155 -0.00062 0.00024 -0.00027 -0.00026 -0.00042 -0.00022 0.00022 -0.00006 0.00005 -0.00002 -0.00015 -0.00005 -0.00003 0.00002 0.00001 -0.00004 0.00003 -0.00004 -0.00003 0.00000 -0.00003 -0.00069 0.00057 0.00034 0.00016 0.00003 -0.00043 0.00007 -0.00027 0.00006 0.00009 0.00014 -0.00012 -0.00023 -0.00023 -0.00027 0.00062 -0.00023 0.00026 -0.00005 -0.00016 -0.00027 -0.00013 0.00038 0.00025 0.00015 0.00004 0.00011 -0.00011 -0.00002 -0.00017 0.00028 0.00013 -0.00043 0.00029 0.00018 -0.00041 -0.00024 0.00014 0.00009 -0.00026 0.00025 0.00004 -0.00031 -0.00081 -0.00077 0.00003 -0.00048 -0.00043 0.00011 -0.00039 -0.00035 -0.00051 -0.00030 -0.00112 -0.00091 -0.00109 -0.00089 0.00235 0.00224 0.00285 0.00239 0.00228 0.00290 0.00225 0.00215 0.00276 -0.00241 -0.00192 -0.00220 -0.00171 -0.00209 -0.00160 0.00031 0.00062 0.00058 0.00037 0.00068 0.00064 -0.00009 0.00021 0.00018 -0.00159 -0.00158 -0.00145 -0.00208 -0.00207 -0.00194 -0.00120 -0.00119 -0.00107 0.00022 -0.00016 0.00002 -0.00035 0.00102 -0.00011 0.00037 -0.00076 3.08358 3.08991 3.85317 3.61141 3.08071 3.09084 3.86418 3.61358 2.85453 2.85789 2.08796 2.08922 2.09124 2.08784 2.08937 2.09135 2.53921 2.06696 2.53918 2.06661 2.07190 2.07574 2.07188 2.07549 2.16554 1.89361 1.85865 1.87013 1.83275 1.81266 2.16460 1.90490 1.84451 1.86711 1.84859 1.80103 1.79788 1.91069 1.85780 1.85585 1.90028 2.11622 1.93449 1.93511 1.92167 1.90537 1.88512 1.88058 1.93702 1.93102 1.92675 1.91769 1.87853 1.87098 2.05143 1.95871 2.26655 2.05369 1.95818 2.26453 2.11316 2.10082 2.06894 2.11161 2.10218 2.06905 0.78147 -1.18762 2.77960 -1.59535 2.71875 0.40277 2.75382 0.78474 -1.53123 0.06107 -2.97039 2.38559 -0.64587 -1.93636 1.31536 0.78865 2.79760 -1.17851 -1.59351 0.41544 2.72252 2.74411 -1.53012 0.77695 -2.41668 0.61221 -0.09213 2.93676 1.86706 -1.38723 1.08946 -1.02956 -3.10902 -0.84154 -2.96055 1.24317 -3.02153 1.14264 -0.93682 -0.86731 -3.00090 1.21408 1.06000 -1.07359 3.14139 -3.06386 1.08574 -0.98247 -3.04935 0.06680 -0.04069 3.07545 3.05433 -0.05868 0.04859 -3.06443 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000216 0.000042 0.007209 0.002044 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.177171e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 2 2 2 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 3 4 7 10 5 6 7 11 8 9 14 15 16 17 18 19 12 20 13 21 22 23 24 25 1.6319 1.6351 2.0382 1.9114 1.6301 1.6357 2.045 1.9124 1.5107 1.5122 1.1049 1.1055 1.1066 1.1049 1.1057 1.1067 1.3437 1.0938 1.3437 1.0936 1.0964 1.0984 1.0964 1.0983 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 3 3 3 4 4 7 5 5 5 6 6 7 1 1 1 2 2 8 7 7 7 14 14 15 7 7 7 17 17 18 1 1 12 2 2 13 10 10 22 11 11 24 1 1 1 1 1 1 2 2 2 2 2 2 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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|-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 3 3 3 4 4 4 10 10 10 3 3 4 4 7 7 5 5 5 6 6 6 11 11 11 5 5 6 6 7 7 1 1 1 2 2 2 9 9 9 1 1 1 2 2 2 8 8 8 1 1 20 20 2 2 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 2 8 9 2 8 9 2 8 9 12 20 12 20 12 20 1 8 9 1 8 9 1 8 9 13 21 13 21 13 21 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 22 23 22 23 24 25 24 44.7923 -67.9992 159.3029 -91.4085 155.8 23.1021 157.7761 44.9846 -87.7133 3.5284 -170.1736 136.7483 -36.9536 -110.8825 75.4155 45.0519 160.1626 -67.687 -91.4383 23.6723 155.8227 157.0969 -87.7924 44.358 -138.3275 35.1873 -5.1528 168.3619 107.0944 -79.3908 62.4033 -59.0247 -178.1668 -48.238 -169.666 71.1919 -173.1159 65.4561 -53.686 -49.6025 -171.8487 69.6447 60.8523 -61.3939 180.0995 -175.4772 62.2766 -56.23 -174.7272 3.8362 -2.3329 176.2306 174.942 -3.3561 2.7627 -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 0 212.20249999999987 AuxInfo=1/0/N:12,13,8,9,10,11,7,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(8,9,10,11)(12,13)/CRV:1.3,2.3,5.3,6.3,8.1,9.1,10.1,11.1/rA:25SSO1O1O1O1CCCC3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s7;s7;s1;s2;s10;s11;s8;s8;s8;s9;s9;s9;s10;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.987100 0.000000 1.451676 3.342859 0.000000 1.451749 3.354576 2.511662 0.000000 3.354481 1.451735 3.949697 3.061600 0.000000 3.343238 1.451725 3.035900 3.950528 2.511754 0.000000 1.840939 1.840858 2.674791 2.674769 2.674850 2.674744 0.000000 2.765727 2.765349 3.091161 3.982530 3.982370 3.090491 1.538108 0.000000 2.765505 2.765775 3.983196 3.081430 3.082064 3.983388 1.538246 2.523508 0.000000 1.733133 4.447292 2.583546 2.583429 4.885480 4.870666 2.808449 3.181680 3.193044 0.000000 4.447388 1.733207 4.870604 4.885468 2.583591 2.583300 2.808447 3.181268 3.193452 5.615800 0.000000 2.632095 5.577526 3.131238 3.131103 5.881161 5.863542 4.071489 4.435613 4.445211 1.334322 6.873241 0.000000 5.577724 2.632287 5.863492 5.881308 3.131276 3.131130 4.071587 4.435269 4.445733 6.873340 1.334415 8.095300 0.000000 2.960494 2.960141 2.737857 4.289185 4.288901 2.737100 2.189020 1.095395 3.487616 3.547820 3.547527 4.640303 4.640052 0.000000 2.984911 3.760135 3.407909 4.256564 4.845530 4.114042 2.198877 1.093726 2.794727 2.757504 4.175599 3.953386 5.459188 1.761508 0.000000 3.760444 2.984700 4.114649 4.845586 4.256547 3.407273 2.198958 1.093637 2.794888 4.175885 2.757201 5.459407 3.953130 1.761557 1.751100 0.000000 2.960820 2.961173 4.285579 2.728069 2.728885 4.285998 2.189593 3.487843 1.095345 3.565858 3.566304 4.656625 4.657219 4.344913 3.806801 3.806917 0.000000 3.759721 2.983589 4.845318 4.106748 3.391785 4.261124 2.197969 2.793676 1.093727 4.184873 2.770105 5.467609 3.963777 3.805526 3.151679 2.620111 1.761607 0.000000 2.983377 3.760029 4.261081 3.391190 4.107448 4.845505 2.198129 2.793899 1.093798 2.769665 4.185330 3.963204 5.468183 3.805642 2.620111 3.152014 1.761655 1.752700 0.000000 2.481764 4.685450 3.377257 3.374364 5.251323 5.239931 2.872423 2.932039 2.947103 1.081917 5.555596 2.100791 6.871597 3.515317 2.228631 3.771773 3.537252 3.784138 2.247848 0.000000 4.685449 2.481762 5.239973 5.251076 3.374528 3.376934 2.872328 2.931620 2.947334 5.555498 1.081933 6.871402 2.100925 3.515098 3.771453 2.228329 3.537466 2.248142 3.784450 5.287500 0.000000 3.648708 6.525822 4.137483 4.136228 6.863870 6.846169 4.905508 5.095355 5.107284 2.099648 7.709952 1.084893 8.972834 5.350156 4.421152 6.058690 5.370148 6.069412 4.434184 2.426074 7.596237 0.000000 2.788626 5.758465 3.014075 3.015649 5.925362 5.906324 4.507868 5.030470 5.036583 2.123182 7.227022 1.084645 8.364778 5.086630 4.722426 6.097718 5.097663 6.102927 4.727823 3.080002 7.376856 1.854942 0.000000 6.525918 3.648797 6.846121 6.863835 4.136326 4.137269 4.905505 5.094948 5.107683 7.709951 2.099646 8.972733 1.084813 5.349888 6.058404 4.420842 5.370591 4.434669 6.069880 7.596335 2.426166 9.800000 9.312317 0.000000 5.758663 2.788822 5.906159 5.925609 3.015672 3.014162 4.507961 5.030146 5.037072 7.227120 2.123250 8.364778 1.084645 5.086382 6.097509 4.722195 5.098242 4.728338 6.103468 7.377043 3.080106 9.312416 8.497900 1.854906 0.000000 1.4237723 0.4467398 0.4300694 -18.74885 -9.98308 -9.95196 -9.95195 -9.94711 -9.94709 -9.93160 -9.93128 -7.92672 -7.92670 -5.94631 -5.94629 -5.94338 -5.94336 -5.94212 -5.94211 -1.09363 -1.08405 -0.96684 -0.96331 -0.81478 -0.78009 -0.76934 -0.67543 -0.67226 -0.66157 -0.61768 -0.54985 -0.53084 -0.53053 -0.48259 -0.45230 -0.44539 -0.44368 -0.43724 -0.42578 -0.40939 -0.40364 -0.39745 -0.39185 -0.38371 -0.38281 -0.37684 -0.34533 -0.31368 -0.30928 -0.27834 -0.27128 -0.26896 -0.26785 -0.25176 -0.24753 -0.24079 -0.24029 -0.09027 -0.08702 -0.03589 -0.00918 0.01289 0.02473 0.02855 0.05706 0.05882 0.07818 0.08247 0.08887 0.09486 0.11417 0.11657 0.12527 0.13005 0.15700 0.16020 0.16220 0.17775 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1.635143 3.930666 2.886141 0.000000 3.351269 1.630115 3.438369 3.495037 0.000000 3.929101 1.635744 3.470415 5.072967 2.883829 0.000000 2.038188 2.044974 2.987288 2.965197 3.004522 2.968239 0.000000 2.913874 2.863185 3.482767 4.204036 4.206789 3.012634 1.510668 0.000000 2.861399 2.910534 4.195231 3.011671 3.488178 4.201363 1.512213 2.634042 0.000000 1.911404 4.796354 2.843485 2.818821 5.227069 5.266341 3.110806 3.276833 3.726762 0.000000 4.782352 1.912444 5.202278 5.248904 2.828383 2.836900 3.102459 3.715290 3.245418 6.199586 0.000000 2.798662 5.491729 3.019380 3.923279 6.012183 5.592368 4.017999 3.810500 4.899561 1.343681 7.024732 0.000000 5.759161 2.801449 5.999655 6.440324 3.940879 3.011357 3.973838 4.125948 4.285924 7.026827 1.343697 7.706599 0.000000 3.097661 2.890952 3.108428 4.599349 4.256254 2.471565 2.165798 1.104933 3.551679 3.543783 4.033286 3.738742 4.287261 0.000000 3.065376 3.879700 3.815610 4.318960 5.078308 4.058035 2.166794 1.105544 2.976499 2.745972 4.720392 3.228386 5.149246 1.801562 0.000000 3.920999 3.113575 4.498618 5.061252 4.617640 3.207295 2.157982 1.106649 2.884196 4.303024 3.374356 4.851864 3.519316 1.789070 1.786689 0.000000 2.906465 3.076925 4.254450 2.494357 3.097907 4.582936 2.168829 3.554130 1.104917 4.061119 3.484540 5.302309 4.714051 4.333670 3.927157 3.900556 0.000000 3.878530 3.077545 5.066173 4.069256 3.843236 4.320946 2.165153 2.950645 1.105673 4.719964 2.731275 5.827868 3.641511 3.896935 3.418134 2.770571 1.809498 0.000000 3.100516 3.922622 4.605628 3.178576 4.498683 5.069906 2.162801 2.905774 1.106710 3.379452 4.281701 4.609037 5.220923 3.923248 2.823805 3.204857 1.785071 1.780841 0.000000 2.535935 5.312724 3.790552 2.918484 5.696459 5.994203 3.442403 3.715125 3.611249 1.093784 6.490860 2.210627 7.377251 4.239407 3.051014 4.603663 3.915644 4.589545 2.979641 0.000000 5.029664 2.536300 5.662785 5.154391 2.922535 3.783398 3.470428 4.356904 3.156753 6.487217 1.093590 7.459893 2.209428 4.837450 5.256684 4.068364 3.134343 2.570491 4.185107 6.636273 0.000000 3.837443 6.529414 4.096849 4.814941 7.092584 6.587336 4.952015 4.594897 5.716369 2.128168 7.987267 1.096427 8.623203 4.563952 3.829654 5.556421 6.165857 6.613133 5.265366 2.613430 8.417441 0.000000 2.881964 5.252240 2.481976 4.200924 5.762515 5.105262 4.138194 3.886100 5.267600 2.122278 6.927632 1.098449 7.537880 3.509481 3.551887 4.946172 5.641984 6.160870 5.190994 3.154646 7.465881 1.886647 0.000000 6.756784 3.839504 7.077475 7.335394 4.833944 4.087908 4.908814 5.039178 4.996148 7.982690 2.127248 8.706387 1.096392 5.280153 6.000334 4.300425 5.400486 4.181770 5.879607 8.253053 2.610245 9.594239 8.584987 0.000000 5.763849 2.886858 5.764456 6.686977 4.219688 2.476185 4.076227 3.919077 4.727070 6.941975 2.122937 7.442031 1.098318 3.823535 4.962402 3.339394 5.261877 4.232985 5.610565 7.421129 3.154117 8.339544 7.160188 1.886594 0.000000 1.0908535 0.4136072 0.4039282 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= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 29710 LenC2= 5633 LenP2D= 17814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 3.72D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 167 168 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1368.67943823617 -1368.11297064322 0.566467592956 -1369.19250539737 -1.079534754158 -1369.02197891275 0.170526484624 -1369.47519426005 -0.453215347303 -1369.53868110466 -0.063486844609 -1369.54247370705 -0.003792602390 -1369.54353000095 -0.001056293893 -1369.54355701610 -0.000027015155 -1369.54357090095 -0.000013884855 -1369.54352204183 0.000048859123 -1369.54352179894 0.000000242896 -1369.54352240644 -0.000000607501 -1369.54352255989 -0.000000153451 -1369.54352260413 -0.000000044244 -1369.54352260494 -0.000000000810 -1369.54352260517 -0.000000000231 -1369.54352260521 -0.000000000035 -1369.54352260521 0.000000000003 -1369.54352261 19 1.367889210076e+03 -5.642103184130e+03 1.699788945191e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.98357899e-04 -3.62747770e+00 1.78295125e-02 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 16 16 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.021672730 -0.111297243 0.000508163 0.021612369 -0.111272198 0.000527002 0.004447713 0.093174517 0.158427472 0.005864717 0.091645561 -0.159253051 -0.005843352 0.091716530 -0.159225439 -0.004467090 0.093082852 0.158405765 0.000020707 -0.077342404 -0.000360041 0.000088413 0.011453677 0.005738550 0.000003973 0.011470748 -0.005358344 0.039822788 -0.043753611 0.000163567 -0.039885060 -0.043712353 0.000117276 0.011944593 0.001382889 0.000115008 -0.011787738 0.001376342 0.000098095 -0.000010466 0.004833073 0.004566566 0.005809387 -0.003483780 -0.002132573 -0.005854841 -0.003504603 -0.002133592 0.000001508 0.004929290 -0.004444641 -0.005815971 -0.003616356 0.002052497 0.005778079 -0.003581120 0.002065767 -0.005569582 -0.006223868 0.000005317 0.005555254 -0.006217045 0.000005489 0.006372306 -0.003132363 0.000039893 0.002099301 0.007619933 0.000009845 -0.006416705 -0.003167288 0.000046092 -0.002097574 0.007618821 0.000015317 0.159253051 0.048322222 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1369.70900184244 -1369.70906617371 -0.000064331275 -1369.70904084447 0.000025329236 -1369.70906758989 -0.000026745412 -1369.70906851385 -0.000000923963 -1369.70920198941 -0.000133475556 -1369.70920175974 0.000000229662 -1369.70920191587 -0.000000156125 -1369.70920249360 -0.000000577726 -1369.70920258958 -0.000000095989 -1369.70920259863 -0.000000009049 -1369.70920259957 -0.000000000942 -1369.70920259971 -0.000000000134 -1369.70920259970 0.000000000011 -1369.70920259969 0.000000000006 -1369.70920260 15 1.364909606061e+03 -5.488003381367e+03 1.625531260305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.290782 -88.290734 -18.769143 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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 25 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 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 O 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|25 H 1S|2S 0.74105 1.22735 0.97791 1.00563 1.14009 0.59393 1.79775 1.79693 1.79629 0.21014 0.20913 0.20817 0.69933 0.69859 0.70157 0.54406 0.41166 0.29175 0.74105 1.22735 0.97793 1.00562 1.13977 0.59501 1.79778 1.79716 1.79602 0.21007 0.20958 0.20781 0.70046 0.69620 0.70252 0.54153 0.46590 0.23812 1.13289 0.85888 0.98148 1.02550 1.23892 0.94755 1.06523 0.50497 0.34723 0.42531 1.13288 0.85890 0.98039 1.02346 1.23289 1.21698 0.80280 0.50251 0.49768 0.27541 1.13290 0.85887 0.98269 1.02567 1.23981 1.08514 0.92296 0.49921 0.41580 0.34920 1.13287 0.85890 0.97948 1.02217 1.23297 1.18459 0.83913 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-0.307531 -0.295138 -0.413891 -0.433953 0.304423 0.246943 0.244208 0.306002 0.246499 0.244069 0.286834 0.291917 0.243361 0.283339 0.245309 0.277637 0.00000 -1.75099500e-01 -3.74135777e+00 1.04302880e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4451 -9.5096 2.6511 9.8822 -71.1784 -100.2741 -102.7798 1.4688 8.2115 3.6467 20.2324 -8.8633 -11.3690 1.4688 8.2115 3.6467 -15.3170 -24.1277 78.2160 2.7707 -45.7670 47.8419 -12.0089 -18.0636 16.7494 2.8385 -2215.1303 -692.8027 -767.6624 30.2601 122.1316 -9.0168 27.2731 104.7560 34.0011 -560.9145 -562.9055 -240.8066 14.1220 9.5752 16.9347 0 -1369.7092026 9.446E-9 7.279E-5 15.0422686,-6.5896722,-8.4525964,1.0920428,6.105061,2.7112033 C01 [X(C7H12O4S2)] -0.1750995 -3.7413578 1.0430288 @ 0.000242604 0.000100577 0.000071289 -0.000019059 -0.000159239 0.000210023 0.000011434 -0.000024760 -0.000084485 -0.000000847 0.000053502 0.000004698 0.000036183 0.000125954 -0.000126603 0.000000366 -0.000007036 -0.000097479 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AuxInfo=1/0/N:12,13,8,9,10,11,7,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(8,9,10,11)(12,13)/CRV:1.3,2.3,5.3,6.3,8.1,9.1,10.1,11.1/rA:25SSO1O1O1O1CCCC3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s7;s7;s1;s2;s10;s11;s8;s8;s8;s9;s9;s9;s10;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000170469 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H12O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.20249999999987 0 1 AuxInfo=1/0/N:12,13,8,9,10,11,7,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(8,9,10,11)(12,13)/CRV:1.3,2.3,5.3,6.3,8.1,9.1,10.1,11.1/rA:25SSO1O1O1O1CCCC3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s7;s7;s1;s2;s10;s11;s8;s8;s8;s9;s9;s9;s10;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1038.inp" -scrdir="/scratch/" chk=000170469-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 000170469 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 32 32 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000417 0.000097 0.137447 0.030673 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.723792e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1127.8533362284 170 384 170 59 59 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 25 25 25 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 0 212.20249999999987 AuxInfo=1/0/N:12,13,8,9,10,11,7,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(8,9,10,11)(12,13)/CRV:1.3,2.3,5.3,6.3,8.1,9.1,10.1,11.1/rA:25SSO1O1O1O1CCCC3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s7;s7;s1;s2;s10;s11;s8;s8;s8;s9;s9;s9;s10;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.196047 0.000000 1.631860 3.329212 0.000000 1.635143 3.930666 2.886141 0.000000 3.351268 1.630115 3.438369 3.495037 0.000000 3.929100 1.635744 3.470415 5.072966 2.883828 0.000000 2.038187 2.044974 2.987288 2.965196 3.004522 2.968239 0.000000 2.913874 2.863185 3.482767 4.204035 4.206788 3.012634 1.510668 0.000000 2.861398 2.910534 4.195231 3.011670 3.488179 4.201362 1.512213 2.634041 0.000000 1.911405 4.796354 2.843486 2.818821 5.227069 5.266341 3.110806 3.276833 3.726762 0.000000 4.782352 1.912443 5.202278 5.248904 2.828383 2.836901 3.102459 3.715290 3.245418 6.199587 0.000000 2.798662 5.491729 3.019381 3.923279 6.012183 5.592367 4.017998 3.810499 4.899560 1.343681 7.024732 0.000000 5.759160 2.801448 5.999654 6.440323 3.940879 3.011357 3.973838 4.125947 4.285924 7.026827 1.343697 7.706598 0.000000 3.097661 2.890952 3.108428 4.599349 4.256253 2.471565 2.165798 1.104933 3.551679 3.543784 4.033287 3.738742 4.287261 0.000000 3.065376 3.879700 3.815610 4.318959 5.078307 4.058035 2.166794 1.105544 2.976498 2.745972 4.720392 3.228386 5.149245 1.801562 0.000000 3.920998 3.113575 4.498617 5.061251 4.617640 3.207295 2.157982 1.106649 2.884195 4.303023 3.374356 4.851863 3.519316 1.789069 1.786688 0.000000 2.906466 3.076926 4.254451 2.494357 3.097907 4.582936 2.168830 3.554130 1.104918 4.061119 3.484540 5.302309 4.714051 4.333671 3.927157 3.900555 0.000000 3.878530 3.077544 5.066173 4.069255 3.843235 4.320946 2.165153 2.950644 1.105673 4.719964 2.731275 5.827868 3.641511 3.896935 3.418134 2.770571 1.809498 0.000000 3.100517 3.922622 4.605628 3.178575 4.498683 5.069906 2.162801 2.905774 1.106710 3.379452 4.281701 4.609036 5.220923 3.923248 2.823804 3.204856 1.785071 1.780842 0.000000 2.535936 5.312724 3.790553 2.918484 5.696459 5.994203 3.442403 3.715124 3.611248 1.093784 6.490860 2.210627 7.377251 4.239407 3.051014 4.603662 3.915644 4.589545 2.979641 0.000000 5.029665 2.536300 5.662786 5.154391 2.922535 3.783399 3.470429 4.356904 3.156753 6.487218 1.093590 7.459893 2.209428 4.837451 5.256684 4.068365 3.134343 2.570491 4.185107 6.636273 0.000000 3.837443 6.529415 4.096849 4.814941 7.092584 6.587336 4.952015 4.594897 5.716368 2.128168 7.987267 1.096427 8.623203 4.563953 3.829655 5.556420 6.165857 6.613133 5.265366 2.613430 8.417441 0.000000 2.881964 5.252240 2.481976 4.200924 5.762514 5.105261 4.138193 3.886099 5.267599 2.122278 6.927632 1.098449 7.537880 3.509481 3.551888 4.946171 5.641984 6.160869 5.190994 3.154646 7.465881 1.886647 0.000000 6.756784 3.839503 7.077476 7.335394 4.833944 4.087909 4.908815 5.039179 4.996149 7.982691 2.127248 8.706387 1.096393 5.280154 6.000335 4.300426 5.400486 4.181770 5.879608 8.253053 2.610246 9.594240 8.584988 0.000000 5.763849 2.886858 5.764455 6.686977 4.219688 2.476185 4.076227 3.919077 4.727070 6.941975 2.122937 7.442031 1.098318 3.823535 4.962401 3.339394 5.261877 4.232984 5.610565 7.421129 3.154117 8.339544 7.160187 1.886594 0.000000 C7H12O4S2 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 0 212.20249999999987 AuxInfo=1/0/N:12,13,8,9,10,11,7,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(8,9,10,11)(12,13)/CRV:1.3,2.3,5.3,6.3,8.1,9.1,10.1,11.1/rA:25SSO1O1O1O1CCCC3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s7;s7;s1;s2;s10;s11;s8;s8;s8;s9;s9;s9;s10;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.0908536 0.4136072 0.4039283 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= 6105 NPrTT= 29710 LenC2= 5633 LenP2D= 17814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 3.72D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 166 166 167 167 167 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1368.76265962149 -1367.17679287002 1.585866751464 -1368.76693148735 -1.590138617330 -1369.30173333306 -0.534801845708 -1369.56676234046 -0.265029007400 -1369.64710137225 -0.080339031793 -1369.69625718994 -0.049155817685 -1369.70668065730 -0.010423467365 -1369.70804292704 -0.001362269735 -1369.70894052953 -0.000897602490 -1369.70896181796 -0.000021288435 -1369.70896778000 -0.000005962034 -1369.70896938010 -0.000001600104 -1369.70913057863 -0.000161198529 -1369.70913068619 -0.000000107559 -1369.70913069622 -0.000000010032 -1369.70913090156 -0.000000205338 -1369.70913098243 -0.000000080876 -1369.70913098523 -0.000000002801 -1369.70913098557 -0.000000000337 -1369.70913098570 -0.000000000130 -1369.70913098574 -0.000000000044 -1369.70913098573 0.000000000012 -1369.70913099 23 1.364910100011e+03 -5.488004347637e+03 1.625531780411e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 939524096 MDV= 833776097 LenX= 833776097 LenY= 833746756 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147933. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.40D-15 1.28D-09 XBig12= 3.63D+02 8.12D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.40D-15 1.28D-09 XBig12= 2.36D+02 2.75D+00. 75 vectors produced by pass 2 Test12= 8.40D-15 1.28D-09 XBig12= 1.24D+00 1.55D-01. 75 vectors produced by pass 3 Test12= 8.40D-15 1.28D-09 XBig12= 5.24D-04 1.94D-03. 53 vectors produced by pass 4 Test12= 8.40D-15 1.28D-09 XBig12= 1.30D-07 4.62D-05. 9 vectors produced by pass 5 Test12= 8.40D-15 1.28D-09 XBig12= 1.44D-11 2.89D-07. 3 vectors produced by pass 6 Test12= 8.40D-15 1.28D-09 XBig12= 3.33D-15 6.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 365 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.540 -0.303 128.330 5.366 8.563 121.496 309.033 -24.281 354.094 -1.601 50.757 324.503 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1121.800S Wed Sep 6 12:30:09 2017 -88.29076 -88.29072 -18.76913 -18.76804 -18.76746 -18.76727 -10.00953 -9.97073 -9.97069 -9.95282 -9.95179 -9.93599 -9.93302 -7.88317 -7.88310 -5.90326 -5.90322 -5.90102 -5.90099 -5.90006 -5.89993 -0.97212 -0.96462 -0.88193 -0.88102 -0.78369 -0.75332 -0.74933 -0.67619 -0.65143 -0.64899 -0.57686 -0.54836 -0.52159 -0.48034 -0.47723 -0.46124 -0.44906 -0.44098 -0.43555 -0.42510 -0.39818 -0.38919 -0.38580 -0.38276 -0.38099 -0.37432 -0.37428 -0.35887 -0.29787 -0.29510 -0.25619 -0.25349 -0.24824 -0.24376 -0.24287 -0.23877 -0.23841 -0.22705 -0.10784 -0.09873 -0.09299 -0.08767 -0.03633 -0.02795 -0.01949 -0.01018 0.00793 0.01343 0.06421 0.08116 0.08341 0.09533 0.09990 0.10732 0.11605 0.12770 0.14510 0.14883 0.16115 0.17340 0.17892 0.18181 0.20018 0.20910 0.23016 0.24489 0.25918 0.27054 0.27450 0.28634 0.29115 0.30327 0.31046 0.31841 0.34139 0.34810 0.35904 0.37664 0.39229 0.40765 0.43384 0.44535 0.45233 0.46153 0.50473 0.50954 0.53121 0.53189 0.55861 0.58933 0.60270 0.64619 0.65335 0.66768 0.69261 0.71284 0.71846 0.74016 0.76017 0.77205 0.79826 0.80831 0.81111 0.81922 0.82711 0.85263 0.87310 0.89762 0.93803 0.93879 0.96998 0.99170 1.05277 1.07323 1.07951 1.09085 1.11299 1.12669 1.14604 1.14896 1.18755 1.21834 1.27665 1.28198 1.35917 1.42282 1.45144 1.53055 5.06738 5.07765 5.09522 5.12869 5.15890 5.21715 7.30824 7.35797 22.32750 22.33203 22.44543 22.58660 22.60314 22.62359 22.63005 41.40629 41.41644 41.43219 41.44234 191.53660 191.58877 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 25 S S O O O O C C C C C C C H H H H H H H H H H H H 0.948967 0.950187 -0.528063 -0.523927 -0.512238 -0.536673 -0.227665 -0.667334 -0.673054 -0.307534 -0.295247 -0.413878 -0.433865 0.304362 0.246889 0.244153 0.306012 0.246519 0.244055 0.286801 0.291925 0.243342 0.283343 0.245306 0.277616 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 S O O O O C C C C C C C 0.948967 0.950187 -0.528063 -0.523927 -0.512238 -0.536673 -0.227665 0.128070 0.123533 -0.020733 -0.003321 0.112807 0.089057 0.00000 2.27200404e-01 -2.74457899e+00 2.74458323e+00 1.87540021e+02 -3.02521226e-01 1.28329996e+02 5.36557907e+00 8.56292865e+00 1.21496021e+02 -15.2332 -9.4065 -3.6028 -0.0004 -0.0003 0.0017 24.2424 42.8764 72.1290 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 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|A|A|A 22.7226 42.8517 72.0902 86.1736 103.1765 130.1736 137.6181 164.8114 180.7989 185.6184 197.3463 201.5604 222.3174 241.5706 251.5476 262.7684 283.9129 292.1684 348.2740 361.0191 374.1127 412.2776 417.9877 465.3480 487.8585 532.8778 545.0512 618.2484 631.7933 780.8709 799.2132 868.1951 918.0179 923.1514 932.6980 945.1248 947.9319 961.6300 974.5141 975.6519 999.8526 1002.5027 1080.9804 1146.3329 1187.1197 1190.7816 1242.1194 1370.1159 1371.4378 1384.4105 1395.6258 1436.4313 1441.6284 1457.3597 1459.1057 1606.1285 1608.1403 2973.3158 2976.4093 3063.0151 3067.8800 3083.9644 3084.4439 3084.7645 3086.2301 3178.8508 3183.1244 3203.1681 3204.3568 4.3384 6.9091 4.3341 3.1919 6.3326 1.2833 4.0053 3.2464 2.1478 4.1528 4.3174 5.1210 1.4270 3.7035 2.9406 3.4098 5.0204 5.1685 4.5644 4.7839 4.1524 4.0704 3.1412 4.1180 3.3618 4.2115 5.3662 1.6912 1.7671 17.2347 14.3095 3.3731 3.2866 3.0738 1.2076 1.2804 1.2172 1.2631 1.7498 1.6745 1.2722 1.2339 1.6562 1.7541 1.2943 1.3085 5.6592 1.1530 1.1538 1.1949 1.1871 1.0452 1.0465 1.0426 1.0476 4.6961 4.6759 1.0354 1.0356 1.0982 1.0975 1.0606 1.0858 1.0703 1.1003 1.1031 1.1039 1.1138 1.1126 0.0013 0.0075 0.0133 0.0140 0.0397 0.0128 0.0447 0.0520 0.0414 0.0843 0.0991 0.1226 0.0416 0.1273 0.1096 0.1387 0.2384 0.2599 0.3262 0.3674 0.3424 0.4076 0.3233 0.5254 0.4714 0.7046 0.9393 0.3809 0.4156 6.1917 5.3852 1.4980 1.6319 1.5434 0.6190 0.6738 0.6444 0.6882 0.9791 0.9391 0.7494 0.7306 1.1402 1.3581 1.0747 1.0932 5.1444 1.2752 1.2786 1.3493 1.3623 1.2706 1.2815 1.3047 1.3140 7.1376 7.1246 5.3931 5.4055 6.0705 6.0861 5.9431 6.0865 6.0009 6.1749 6.5674 6.5901 6.7333 6.7310 1.7854 1.6062 1.0026 0.3199 0.7809 1.3048 3.6747 3.7806 3.7310 2.2546 0.4521 2.5337 1.5523 10.6185 3.7252 11.3763 24.0657 2.7001 6.8858 25.7124 3.2251 8.3417 3.0337 2.0824 28.5351 80.2283 13.5635 127.1527 36.7606 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