Gaussian 09 GINC-KIMIK2020 CBGUSER 000065626 EM64L-G09RevD.01 29-May-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 272.2992 0 1 AuxInfo=1/0/N:13,14,11,12,5,7,8,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,8)(6,7,9,10)(11,12)(13,14)/CRV:6.1,7.1,9.1,10.1/rA:24SSSSOOO1O1O1O1CCCCHHHHHHHHHH/rB:;;s3;s1;s2;s1;s1;s2;s2;s1;s2;s3s11;s4s12;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7412.inp" -scrdir="/scratch/" chk=000065626.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 000065626 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 32 32 32 16 16 16 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 2 2 2 3 3 4 5 6 11 11 11 12 12 12 13 13 14 14 5 7 8 11 6 9 10 12 4 13 14 23 24 13 15 16 14 17 18 19 20 21 22 1.631 1.4512 1.4512 1.7665 1.631 1.451 1.4512 1.7665 2.0557 1.8138 1.8091 0.9862 0.9861 1.5174 1.0951 1.0957 1.5174 1.0954 1.0936 1.0954 1.0952 1.0953 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 7 8 6 6 6 9 9 10 4 3 1 2 1 1 1 13 13 15 2 2 2 14 14 17 3 3 3 11 11 19 4 4 4 12 12 21 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 8 11 8 11 11 9 10 12 10 12 12 13 14 23 24 13 15 16 15 16 16 14 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 108.7861 108.7485 97.4276 121.5806 108.8661 108.7343 108.7838 108.75 97.4206 121.5857 108.871 108.7293 101.5977 101.7514 115.4964 115.505 110.9722 107.1412 107.0721 111.7137 110.622 109.1455 110.966 107.0971 105.3046 111.7653 112.1926 109.1933 110.4969 109.1233 109.0385 109.9165 110.1323 108.0855 110.4972 107.9982 109.4806 110.2769 111.6823 106.7705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 11 5 5 5 7 7 7 8 8 8 9 10 12 6 6 6 9 9 9 10 10 10 13 4 4 4 3 3 3 1 1 1 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 5 5 11 11 11 11 11 11 11 11 11 6 6 6 12 12 12 12 12 12 12 12 12 4 13 13 13 14 14 14 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 23 23 23 13 15 16 13 15 16 13 15 16 24 24 24 14 17 18 14 17 18 14 17 18 14 11 19 20 12 21 22 3 19 20 3 19 20 3 19 20 4 21 22 4 21 22 4 21 22 41.0175 175.4141 -71.8616 172.8131 -64.9883 51.9965 59.9987 -177.8026 -60.8178 -74.4511 47.7475 164.7323 40.5483 174.9511 -72.3326 172.8132 -64.9569 51.1965 60.0029 -177.7673 -61.6139 -74.4537 47.7762 163.9296 89.9967 -179.9964 -59.0302 58.8246 59.9989 -179.306 -63.4106 178.6734 58.1801 -60.7991 59.1758 -61.3174 179.7033 -62.6301 176.8767 57.8974 178.6714 59.3455 -59.2037 59.1995 -60.1265 -178.6756 -63.8385 176.8356 58.2865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 144 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= 7260 NPrTT= 34250 LenC2= 5811 LenP2D= 17359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.74D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00164 0.00208 0.00352 0.00539 0.00679 0.00837 0.00941 0.02678 0.03986 0.04274 0.04422 0.04722 0.04949 0.05316 0.05468 0.05502 0.06645 0.07855 0.08327 0.08403 0.08590 0.10960 0.11117 0.11408 0.11482 0.11619 0.11979 0.12752 0.13513 0.14189 0.15152 0.15506 0.16101 0.17969 0.19875 0.20608 0.21176 0.21569 0.22534 0.23049 0.24066 0.24570 0.25081 0.25392 0.25992 0.27127 0.27529 0.30951 0.31219 0.32080 0.34176 0.34208 0.34226 0.34237 0.34296 0.34339 0.34437 0.34990 0.45458 0.47783 0.50218 0.50289 0.92735 0.94609 0.95328 RFO step: Lambda=-1.55326348D-08. 1 2 0.00045538 0.00000017 0.00000017 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 3.52186 3.05731 3.05787 3.66580 3.52110 3.05761 3.05754 3.66515 4.29720 3.59173 3.59244 1.88995 1.88994 2.87177 2.07834 2.08068 2.87162 2.07827 2.08072 2.08745 2.08143 2.08746 2.08165 1.92258 1.92757 1.61577 2.08538 1.93825 1.91744 1.92470 1.92638 1.61701 2.08538 1.93125 1.92253 1.75153 1.74996 1.89200 1.89215 1.90210 1.79778 1.79936 1.99404 1.99268 1.95523 1.90165 1.80008 1.79747 1.99698 1.98959 1.95546 1.90653 1.81834 1.89613 1.95970 1.96927 1.90690 1.90762 1.81741 1.89693 1.96114 1.96644 1.90750 -1.10741 1.23364 -3.08926 -2.99836 -0.87458 1.16177 1.31675 -2.84266 -0.80631 -1.02913 1.09465 3.13100 -1.14021 1.20166 -3.11544 -3.08957 -0.96134 1.07541 1.22416 -2.93080 -0.89405 -1.12008 1.00815 3.04489 1.51642 1.23433 -2.95168 -0.92052 1.22332 -2.96097 -0.92924 3.13236 1.12432 -1.03995 1.13256 -0.87548 -3.03975 -1.14985 3.12529 0.96103 -3.13410 1.14068 -1.02331 1.14500 -0.86340 -3.02740 -1.13757 3.13722 0.97322 0.00002 0.00000 0.00001 0.00000 0.00004 -0.00001 0.00002 -0.00006 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00014 0.00005 -0.00001 0.00000 0.00027 -0.00003 0.00003 -0.00050 0.00002 -0.00009 -0.00004 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00005 -0.00002 0.00010 -0.00010 0.00008 -0.00013 0.00004 0.00007 -0.00007 0.00001 -0.00003 0.00003 -0.00004 -0.00008 0.00000 -0.00003 0.00005 -0.00001 -0.00003 0.00003 0.00007 0.00008 0.00014 -0.00003 -0.00011 -0.00010 -0.00001 0.00000 0.00001 0.00006 -0.00007 0.00001 0.00006 -0.00006 0.00002 0.00003 -0.00003 0.00000 0.00087 0.00083 0.00074 0.00035 0.00032 0.00036 0.00030 0.00028 0.00032 0.00033 0.00030 0.00034 -0.00101 -0.00096 -0.00096 -0.00062 -0.00057 -0.00061 -0.00071 -0.00066 -0.00069 -0.00075 -0.00070 -0.00073 -0.00014 0.00011 0.00017 0.00019 0.00010 0.00012 0.00010 0.00036 0.00033 0.00033 0.00040 0.00037 0.00037 0.00039 0.00036 0.00036 -0.00029 -0.00026 -0.00025 -0.00042 -0.00040 -0.00038 -0.00013 -0.00011 -0.00010 0.00001 0.00000 0.00001 -0.00003 0.00004 -0.00001 0.00001 -0.00010 -0.00001 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00003 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00005 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00004 0.00001 -0.00005 -0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00005 0.00005 -0.00003 0.00000 0.00009 0.00000 -0.00004 -0.00002 -0.00002 0.00017 0.00019 0.00019 0.00029 0.00029 0.00028 0.00033 0.00033 0.00032 0.00031 0.00032 0.00031 -0.00011 -0.00011 -0.00012 0.00018 0.00016 0.00017 0.00018 0.00017 0.00018 0.00021 0.00019 0.00020 0.00002 -0.00001 -0.00004 -0.00007 -0.00005 -0.00005 -0.00003 -0.00015 -0.00017 -0.00012 -0.00015 -0.00016 -0.00012 -0.00016 -0.00017 -0.00013 0.00006 -0.00002 0.00005 0.00001 -0.00007 0.00000 0.00008 0.00000 0.00007 0.00015 0.00005 -0.00001 -0.00003 0.00031 -0.00003 0.00004 -0.00060 0.00001 -0.00006 -0.00008 0.00000 0.00000 0.00002 0.00000 0.00000 0.00005 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00010 -0.00009 0.00008 -0.00010 0.00003 0.00005 -0.00007 0.00000 -0.00004 -0.00003 -0.00005 -0.00011 -0.00002 -0.00003 0.00004 0.00000 -0.00002 0.00003 0.00010 0.00012 0.00015 -0.00007 -0.00012 -0.00011 0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00003 0.00005 0.00003 0.00002 -0.00001 -0.00005 -0.00002 0.00104 0.00102 0.00093 0.00063 0.00061 0.00064 0.00063 0.00061 0.00064 0.00064 0.00062 0.00065 -0.00112 -0.00107 -0.00108 -0.00044 -0.00041 -0.00043 -0.00053 -0.00050 -0.00052 -0.00054 -0.00050 -0.00053 -0.00011 0.00010 0.00013 0.00012 0.00005 0.00007 0.00007 0.00020 0.00016 0.00020 0.00025 0.00021 0.00025 0.00023 0.00019 0.00023 -0.00023 -0.00028 -0.00020 -0.00041 -0.00046 -0.00038 -0.00005 -0.00011 -0.00002 3.52200 3.05735 3.05786 3.66577 3.52141 3.05758 3.05758 3.66455 4.29721 3.59167 3.59236 1.88995 1.88994 2.87179 2.07833 2.08068 2.87167 2.07827 2.08072 2.08744 2.08144 2.08747 2.08166 1.92255 1.92759 1.61579 2.08537 1.93834 1.91735 1.92478 1.92629 1.61704 2.08542 1.93119 1.92253 1.75149 1.74994 1.89195 1.89204 1.90209 1.79775 1.79940 1.99405 1.99266 1.95526 1.90175 1.80020 1.79762 1.99691 1.98947 1.95534 1.90654 1.81837 1.89614 1.95971 1.96924 1.90688 1.90767 1.81743 1.89695 1.96113 1.96639 1.90748 -1.10637 1.23466 -3.08833 -2.99772 -0.87397 1.16241 1.31738 -2.84205 -0.80567 -1.02849 1.09527 3.13165 -1.14134 1.20058 -3.11652 -3.09001 -0.96175 1.07497 1.22363 -2.93130 -0.89457 -1.12062 1.00765 3.04437 1.51631 1.23443 -2.95154 -0.92040 1.22337 -2.96090 -0.92917 3.13256 1.12448 -1.03974 1.13281 -0.87528 -3.03950 -1.14962 3.12548 0.96126 -3.13433 1.14040 -1.02352 1.14459 -0.86386 -3.02778 -1.13762 3.13711 0.97320 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000008 0.001948 0.000455 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.730916e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 2 2 2 3 3 4 5 6 11 11 11 12 12 12 13 13 14 14 5 7 8 11 6 9 10 12 4 13 14 23 24 13 15 16 14 17 18 19 20 21 22 1.8637 1.6179 1.6182 1.9399 1.8633 1.618 1.618 1.9395 2.274 1.9007 1.901 1.0001 1.0001 1.5197 1.0998 1.101 1.5196 1.0998 1.1011 1.1046 1.1014 1.1046 1.1016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 5 5 5 7 7 8 6 6 6 9 9 10 4 3 1 2 1 1 1 13 13 15 2 2 2 14 14 17 3 3 3 11 11 19 4 4 4 12 12 21 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 8 11 8 11 11 9 10 12 10 12 12 13 14 23 24 13 15 16 15 16 16 14 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 110.1555 110.4417 92.5768 119.4833 111.0533 109.8612 110.277 110.3736 92.6478 119.4834 110.6527 110.1526 100.3551 100.2655 108.4036 108.4121 108.9824 103.0052 103.0958 114.2502 114.1724 112.0266 108.9565 103.1367 102.9874 114.4183 113.9949 112.0394 109.2362 104.1833 108.6404 112.2825 112.8306 109.2576 109.2984 104.1297 108.6861 112.3652 112.6688 109.2919 -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 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 7 8 11 5 5 5 7 7 7 8 8 8 9 10 12 6 6 6 9 9 9 10 10 10 13 4 4 4 3 3 3 1 1 1 15 15 15 16 16 16 2 2 2 17 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 5 5 5 11 11 11 11 11 11 11 11 11 6 6 6 12 12 12 12 12 12 12 12 12 4 13 13 13 14 14 14 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 23 23 23 13 15 16 13 15 16 13 15 16 24 24 24 14 17 18 14 17 18 14 17 18 14 11 19 20 12 21 22 3 19 20 3 19 20 3 19 20 4 21 22 4 21 22 4 21 -63.4499 70.6823 -177.0016 -171.7932 -50.1098 66.5644 75.4443 -162.8723 -46.1981 -58.9646 62.7187 179.3929 -65.3295 68.8498 -178.5015 -177.0191 -55.0806 61.6163 70.139 -167.9224 -51.2255 -64.1759 57.7627 174.4596 86.8842 70.7217 -169.1187 -52.7421 70.0913 -169.6512 -53.2415 179.471 64.4187 -59.5846 64.8907 -50.1616 -174.1648 -65.8817 179.066 55.0628 -179.5709 65.3563 -58.6315 65.6036 -49.4692 -173.4571 -65.1779 179.7493 -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 0 272.2992 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1.22755 0.97465 1.00726 1.17581 0.32601 1.79953 1.80062 1.79870 0.20819 0.20711 0.20842 0.74652 0.76212 0.73203 0.39078 0.25905 0.39038 0.74094 1.22754 0.97472 1.00719 1.17479 0.33058 1.80074 1.80091 1.79724 0.20744 0.20761 0.20872 0.76279 0.76399 0.71389 0.31378 0.32977 0.40031 0.74110 1.22727 0.97847 1.00757 1.07979 0.92364 1.79446 1.80627 1.79494 0.21106 0.20926 0.21142 0.65351 0.80437 0.65264 0.48961 0.77843 0.58520 0.74112 1.22723 0.97898 1.00690 1.08869 0.90461 1.79757 1.79618 1.80135 0.21042 0.21142 0.20977 0.69532 0.66770 0.74355 0.55945 0.56431 0.66851 1.13232 0.85944 0.93780 0.94695 1.19355 1.16340 1.11594 0.42321 0.44311 0.37224 1.13231 0.85944 0.93733 0.94627 1.18513 1.26364 1.02472 0.46273 0.47728 0.30156 1.13257 0.85902 0.96061 1.01661 1.16824 1.05466 1.17772 0.42764 0.34684 0.40463 1.13260 0.85896 0.96619 1.02002 1.17842 1.04961 1.16149 0.43860 0.32453 0.39060 1.13256 0.85903 0.95978 1.01599 1.14526 1.07677 1.18033 0.41600 0.35242 0.41603 1.13260 0.85897 0.96519 1.01928 1.06567 1.18397 1.14200 0.33610 0.43363 0.39022 1.17414 0.81408 0.72418 0.71528 0.87995 0.95498 0.90571 0.11218 0.17145 0.13719 1.17416 0.81407 0.72741 0.69862 0.90835 0.90334 0.92472 0.12597 0.15266 0.13541 1.17420 0.81421 0.71266 0.77354 0.85539 0.94690 0.89956 0.09822 0.22582 0.15384 1.17420 0.81422 0.71207 0.78274 0.89898 0.89903 0.90517 0.20056 0.17591 0.14519 0.50234 0.19992 0.50624 0.22822 0.50132 0.19372 0.50601 0.22524 0.50903 0.19022 0.50682 0.17543 0.50520 0.17379 0.50767 0.18047 0.46918 0.13081 0.46967 0.13203 -2.5101 2.8530 -5.7241 6.8706 -143.8762 -126.2132 -110.9712 -3.4747 10.0198 6.7250 -16.8560 0.8070 16.0490 -3.4747 10.0198 6.7250 -180.6102 -55.8897 3.5822 24.3184 35.4776 -106.3304 -3.9624 -23.6622 -6.7151 22.7939 -8431.3848 -1293.5179 -492.7255 -60.8233 322.4122 -58.9973 46.4938 13.2274 35.9978 -1561.2895 -1304.1674 -289.6834 -15.8395 -29.4159 -24.2491 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2992 AuxInfo=1/0/N:13,14,11,12,5,7,8,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,8)(6,7,9,10)(11,12)(13,14)/CRV:6.1,7.1,9.1,10.1/rA:24SSSSOOO1O1O1O1CCCCHHHHHHHHHH/rB:;;s3;s1;s2;s1;s1;s2;s2;s1;s2;s3s11;s4s12;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.451268 0.000000 4.569431 5.229518 0.000000 5.250173 4.569789 2.273979 0.000000 1.863686 9.782976 5.513427 5.961150 0.000000 9.722741 1.863285 5.884314 5.521647 10.989047 0.000000 1.617857 8.159918 5.242827 5.392756 2.858087 9.654121 0.000000 1.618155 9.075807 5.094375 6.306203 2.863261 10.227678 2.795143 0.000000 8.068014 1.618019 5.348446 5.188379 9.609790 2.859975 7.732237 8.473150 0.000000 9.188672 1.617982 6.334177 5.143211 10.420623 2.861610 8.676943 10.004190 2.795136 0.000000 1.939860 7.235007 2.797348 3.583273 2.749810 8.312313 2.938602 2.917941 7.115940 8.054623 0.000000 7.245839 1.939514 3.572919 2.798670 8.371913 2.750899 7.199400 7.976316 2.931448 2.922647 5.762531 0.000000 2.826707 6.066225 1.900662 3.215162 4.143385 7.094958 3.513772 3.321143 5.793338 7.069814 1.519674 4.736360 0.000000 6.091774 2.825903 3.213361 1.901037 7.186111 4.149608 5.877707 7.012804 3.449973 3.378516 4.746905 1.519596 3.917047 0.000000 2.435748 7.980605 3.073461 4.153498 2.685841 8.887474 3.766338 3.075918 7.912734 8.874649 1.099810 6.392782 2.211766 5.527550 0.000000 2.437878 7.100584 3.082086 3.101341 2.862739 8.260570 2.977257 3.772653 7.168250 7.725376 1.101046 5.579350 2.211794 4.408944 1.824878 0.000000 8.001539 2.437372 4.150244 3.083959 8.962859 2.739957 7.993426 8.814361 3.772135 3.043696 6.403147 1.099772 5.525183 2.213687 6.947018 6.114484 0.000000 7.091922 2.435967 3.079751 3.074572 8.277035 2.807781 7.243826 7.627442 3.002239 3.772804 5.563345 1.101067 4.386420 2.209600 6.086612 5.581341 1.825002 0.000000 3.064780 6.555118 2.421074 4.184831 4.474582 7.453597 3.963277 2.978616 6.084150 7.710069 2.191493 5.353802 1.104632 4.741499 2.539745 3.133077 6.191920 4.815526 0.000000 3.025924 5.490348 2.482733 3.217100 4.565773 6.738068 3.180706 3.633336 5.097436 6.397993 2.195795 4.408038 1.101446 3.432318 3.132968 2.573239 5.305345 4.209936 1.798878 0.000000 6.594216 3.074143 4.183970 2.420627 7.580261 4.522224 6.169511 7.669009 3.893071 3.055155 5.372032 2.192448 4.746603 1.104635 6.202238 4.845319 2.539821 3.132338 5.653489 4.179053 0.000000 5.515548 3.013851 3.220620 2.483792 6.824196 4.533660 5.197085 6.329797 3.086181 3.704355 4.418924 2.193830 3.434865 1.101563 5.309810 4.229265 3.132520 2.572093 4.176404 2.715835 1.799358 0.000000 2.377069 10.574259 6.458097 6.871457 1.000117 11.846427 3.067473 3.127348 10.329561 11.169250 3.669690 9.240855 4.981891 8.008763 3.647082 3.774848 9.860874 9.167210 5.239380 5.303758 8.354298 7.585188 0.000000 10.512302 2.376810 6.799708 6.464975 11.845901 1.000113 10.377112 10.967708 3.083637 3.111824 9.181206 3.671121 7.919224 4.986237 9.785791 9.149843 3.688965 3.734364 8.228619 7.500189 5.281415 5.272001 12.680224 0.000000 0.8526059 0.1295382 0.1255299 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= 178 178 178 178 178 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 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= 7260 NPrTT= 34250 LenC2= 5623 LenP2D= 16563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 7.33D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 175 175 175 175 175 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -2199.60379092555 -2199.54840733691 0.055383588643 -2200.22968939555 -0.681282058636 -2200.31399675770 -0.084307362154 -2200.47379189562 -0.159795137919 -2200.48183825433 -0.008046358712 -2200.48585584063 -0.004017586298 -2200.48625294533 -0.000397104698 -2200.48628195376 -0.000029008427 -2200.48628267999 -0.000000726237 -2200.48629022236 -0.000007542371 -2200.48628970611 0.000000516256 -2200.48629034808 -0.000000641968 -2200.48629054137 -0.000000193292 -2200.48629058049 -0.000000039121 -2200.48629058146 -0.000000000976 -2200.48629058146 0.000000000006 -2200.48629058150 -0.000000000043 -2200.48629058148 0.000000000019 -2200.48629058 19 2.197206552736e+03 -8.156822650505e+03 2.285765024463e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378582. IVT= 131494 IEndB= 131494 NGot= 939524096 MDV= 767739947 LenX= 767739947 LenY= 767702642 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.87537512e-01 1.12245934e+00 -2.25202522e+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 16 16 16 8 8 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.038646707 0.015704731 -0.071985950 -0.038404818 0.054174691 -0.054273380 -0.019626027 -0.018548982 -0.063943586 0.021456839 0.056774388 0.037145873 -0.052957996 -0.040848127 -0.063425072 0.038251136 -0.021218163 -0.082727469 -0.079067057 0.132547712 0.085790523 0.052308699 -0.134242663 0.080933622 -0.090839930 -0.134552755 0.073250145 0.134125701 0.062784520 0.076279338 0.041771204 0.021322655 -0.033025108 -0.027263256 0.033788662 -0.010070227 -0.017343103 -0.007694400 0.021765569 0.011715749 -0.020869005 0.006277264 0.000196547 -0.004477533 -0.002282983 -0.001376215 0.003246874 -0.004016936 0.002855759 0.002523493 -0.001546403 -0.007878300 0.001245138 -0.003346666 0.002278516 -0.003610829 0.004318366 -0.001593272 0.004163592 0.002706667 0.002070143 0.006967315 0.003904415 -0.002011637 -0.005349086 0.001266877 -0.006438993 0.002419055 -0.000755302 -0.000876395 -0.006251282 -0.002239578 0.134552755 0.048088392 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2200.66567073775 -2200.66570604328 -0.000035305525 -2200.66570639088 -0.000000347598 -2200.66570624802 0.000000142853 -2200.66570652667 -0.000000278648 -2200.66570657593 -0.000000049257 -2200.66570657692 -0.000000000993 -2200.66570657721 -0.000000000288 -2200.66570657723 -0.000000000016 -2200.66570658 9 2.193754027828e+03 -7.968436156596e+03 2.195063794380e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378582. IVT= 131494 IEndB= 131494 NGot= 939524096 MDV= 767739947 LenX= 767739947 LenY= 767702642 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.329701 -88.329610 -88.153129 -88.153120 -18.819310 -18.819195 -18.799866 -18.799820 -18.799681 -18.799627 -9.989851 -9.989799 -9.984269 -9.984133 -7.920568 -7.920478 -7.751714 -7.751694 -5.940176 -5.940091 -5.939571 -5.939479 -5.937323 -5.937229 -5.776150 -5.776116 -5.770989 -5.770980 -5.759760 -5.759732 -1.016139 -1.016061 -0.935143 -0.935016 -0.913601 -0.913596 -0.805250 -0.787890 -0.735898 -0.700022 -0.652247 -0.620204 -0.592452 -0.572424 -0.500282 -0.496078 -0.486923 -0.481974 -0.472486 -0.471387 -0.433584 -0.427816 -0.422955 -0.415762 -0.399249 -0.387691 -0.387146 -0.382164 -0.380336 -0.366721 -0.326553 -0.301125 -0.301003 -0.291749 -0.291588 -0.279449 -0.274785 -0.273306 -0.273092 -0.261044 -0.261024 -0.257102 -0.251806 -0.143664 -0.140883 -0.140459 -0.082875 -0.079380 -0.058975 -0.058679 -0.004687 -0.001399 0.001781 0.002354 0.031245 0.032665 0.048954 0.067537 0.075825 0.090066 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105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74111 1.22728 0.97837 1.00524 1.17571 0.52458 1.79690 1.79548 1.79680 0.21017 0.20895 0.20858 0.68475 0.68174 0.70230 0.52120 0.34904 0.35114 0.74111 1.22728 0.97837 1.00523 1.17572 0.52465 1.79686 1.79656 1.79576 0.21002 0.20825 0.20943 0.68598 0.70310 0.67966 0.50361 0.30068 0.41749 0.74118 1.22714 0.98018 1.00681 1.09767 0.90989 1.79941 1.79345 1.79810 0.21112 0.21225 0.21163 0.70503 0.62029 0.68330 0.66713 0.59429 0.65965 0.74118 1.22714 0.98019 1.00681 1.09769 0.90993 1.79975 1.79009 1.80113 0.21107 0.21326 0.21068 0.70931 0.56950 0.72961 0.67605 0.57297 0.67207 1.13263 0.85923 0.96268 0.95963 1.02416 1.14715 1.17124 0.32830 0.49434 0.49135 1.13263 0.85923 0.96267 0.95968 1.04177 1.27303 1.02783 0.34192 0.52743 0.44388 1.13290 0.85886 0.98440 1.01668 1.15944 1.20562 0.88594 0.47814 0.47673 0.30948 1.13290 0.85886 0.98391 1.01810 1.16656 0.85550 1.22926 0.48055 0.29522 0.49076 1.13290 0.85886 0.98422 1.01702 1.14230 0.93432 1.17450 0.46853 0.34173 0.45535 1.13290 0.85886 0.98405 1.01772 1.15069 1.00230 1.09820 0.47061 0.37961 0.41581 1.17444 0.81403 0.73669 0.73566 0.81185 0.93570 0.86803 0.07481 0.15405 0.18087 1.17444 0.81404 0.73668 0.73533 0.81933 0.94559 0.85075 0.07954 0.19773 0.13218 1.17431 0.81424 0.71471 0.79093 0.82421 0.91874 0.90495 0.10675 0.19325 0.21639 1.17431 0.81424 0.71455 0.79145 0.82722 0.94471 0.87593 0.10993 0.25388 0.15157 0.50076 0.19337 0.49993 0.19663 0.50093 0.19426 0.49971 0.19631 0.50100 0.18311 0.50460 0.19276 0.50140 0.18452 0.50430 0.19214 0.47261 0.14200 0.47258 0.14199 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 S S S O O O O O O C C C C H H H H H H H H H H 1.040666 1.040242 0.081478 0.081598 -0.570718 -0.570085 -0.508179 -0.511609 -0.509719 -0.510726 -0.486144 -0.485606 -0.658492 -0.657791 0.305870 0.303440 0.304811 0.303982 0.315888 0.302642 0.314078 0.303551 0.385389 0.385433 0.00000 8.38952679e-03 6.73903952e-01 -1.36630533e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0213 1.7129 -3.4728 3.8723 -114.5947 -121.0833 -126.6881 -10.2938 -4.5045 2.9980 6.1940 -0.2946 -5.8994 -10.2938 -4.5045 2.9980 6.8172 -29.2516 34.3312 21.7788 -1.2879 -20.3797 -7.2397 -17.4822 10.6780 -9.9744 -7275.8092 -757.3655 -967.7607 -738.3085 -387.4430 -47.7413 88.7506 -42.6795 69.7293 -1704.7842 -1800.6838 -286.0772 34.1637 -53.9859 -1.8693 0 -2200.6657066 8.558E-9 1.629E-5 4.6050832,-0.2190285,-4.3860547,-7.6531718,-3.3489711,2.2289102 C01 [X(C4H10O6S4)] 0.0083895 0.673904 -1.3663053 @ 0.000015930 -0.000002036 -0.000000195 -0.000077146 0.000008035 -0.000011220 -0.000002266 0.000003135 0.000002750 0.000006076 -0.000002469 0.000013898 -0.000013458 0.000005605 -0.000007860 0.000027479 -0.000004928 -0.000039459 -0.000000968 -0.000005129 0.000005766 0.000000974 -0.000014632 -0.000005884 0.000000629 0.000006593 -0.000013097 0.000008620 0.000010156 0.000009389 -0.000008805 0.000002358 -0.000000315 0.000059233 -0.000031764 0.000053684 0.000004909 0.000003411 -0.000010823 -0.000022024 0.000012394 -0.000015146 -0.000001366 0.000005114 0.000003447 0.000005218 -0.000001342 0.000007733 -0.000006317 0.000005952 -0.000002558 -0.000004064 0.000006899 -0.000004078 0.000002412 0.000001902 -0.000003111 -0.000000455 -0.000003361 -0.000000194 0.000002577 -0.000004532 0.000008766 0.000000965 -0.000004587 0.000001046 0.000001428 -0.000002077 0.000008129 0.000000417 0.000005302 -0.000000668 272.2992 AuxInfo=1/0/N:13,14,11,12,5,7,8,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,8)(6,7,9,10)(11,12)(13,14)/CRV:6.1,7.1,9.1,10.1/rA:24SSSSOOO1O1O1O1CCCCHHHHHHHHHH/rB:;;s3;s1;s2;s1;s1;s2;s2;s1;s2;s3s11;s4s12;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000065626 EM64L-G09RevD.01 29-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C4H10O6S4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.2992 0 1 AuxInfo=1/0/N:13,14,11,12,5,7,8,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,8)(6,7,9,10)(11,12)(13,14)/CRV:6.1,7.1,9.1,10.1/rA:24SSSSOOO1O1O1O1CCCCHHHHHHHHHH/rB:;;s3;s1;s2;s1;s1;s2;s2;s1;s2;s3s11;s4s12;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25173.inp" -scrdir="/scratch/" chk=000065626-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000065626 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 32 32 32 16 16 16 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000050 0.110334 0.035408 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.660532e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1378.9525504049 192 424 192 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 272.2992 AuxInfo=1/0/N:13,14,11,12,5,7,8,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,8)(6,7,9,10)(11,12)(13,14)/CRV:6.1,7.1,9.1,10.1/rA:24SSSSOOO1O1O1O1CCCCHHHHHHHHHH/rB:;;s3;s1;s2;s1;s1;s2;s2;s1;s2;s3s11;s4s12;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.451268 0.000000 4.569432 5.229519 0.000000 5.250173 4.569789 2.273979 0.000000 1.863686 9.782977 5.513427 5.961150 0.000000 9.722741 1.863285 5.884314 5.521647 10.989048 0.000000 1.617857 8.159918 5.242827 5.392756 2.858087 9.654121 0.000000 1.618155 9.075808 5.094376 6.306204 2.863262 10.227679 2.795144 0.000000 8.068014 1.618020 5.348446 5.188379 9.609791 2.859975 7.732237 8.473150 0.000000 9.188672 1.617981 6.334177 5.143211 10.420624 2.861610 8.676943 10.004190 2.795137 0.000000 1.939860 7.235008 2.797349 3.583274 2.749810 8.312313 2.938602 2.917942 7.115940 8.054623 0.000000 7.245839 1.939515 3.572919 2.798669 8.371913 2.750899 7.199399 7.976316 2.931448 2.922647 5.762531 0.000000 2.826707 6.066226 1.900662 3.215162 4.143386 7.094959 3.513772 3.321143 5.793339 7.069815 1.519674 4.736360 0.000000 6.091774 2.825904 3.213362 1.901037 7.186111 4.149608 5.877706 7.012804 3.449973 3.378516 4.746906 1.519596 3.917047 0.000000 2.435748 7.980605 3.073461 4.153498 2.685842 8.887474 3.766337 3.075919 7.912734 8.874649 1.099809 6.392782 2.211766 5.527550 0.000000 2.437878 7.100584 3.082086 3.101341 2.862739 8.260570 2.977257 3.772653 7.168250 7.725376 1.101047 5.579349 2.211794 4.408943 1.824878 0.000000 8.001540 2.437372 4.150245 3.083959 8.962860 2.739957 7.993426 8.814361 3.772135 3.043696 6.403148 1.099773 5.525183 2.213688 6.947018 6.114484 0.000000 7.091922 2.435967 3.079752 3.074572 8.277035 2.807781 7.243826 7.627442 3.002239 3.772803 5.563345 1.101066 4.386420 2.209600 6.086612 5.581341 1.825001 0.000000 3.064780 6.555118 2.421074 4.184831 4.474583 7.453597 3.963276 2.978617 6.084149 7.710069 2.191492 5.353801 1.104631 4.741498 2.539745 3.133076 6.191919 4.815525 0.000000 3.025924 5.490349 2.482733 3.217100 4.565774 6.738067 3.180707 3.633336 5.097436 6.397993 2.195796 4.408038 1.101446 3.432318 3.132968 2.573239 5.305345 4.209936 1.798877 0.000000 6.594216 3.074143 4.183971 2.420627 7.580261 4.522224 6.169510 7.669010 3.893071 3.055155 5.372032 2.192448 4.746603 1.104635 6.202238 4.845318 2.539822 3.132337 5.653488 4.179053 0.000000 5.515548 3.013851 3.220621 2.483792 6.824197 4.533660 5.197085 6.329798 3.086181 3.704355 4.418925 2.193830 3.434866 1.101562 5.309811 4.229265 3.132520 2.572093 4.176404 2.715835 1.799358 0.000000 2.377070 10.574260 6.458098 6.871458 1.000116 11.846428 3.067473 3.127348 10.329562 11.169250 3.669690 9.240855 4.981891 8.008763 3.647082 3.774849 9.860874 9.167210 5.239380 5.303759 8.354298 7.585189 0.000000 10.512302 2.376810 6.799709 6.464975 11.845901 1.000113 10.377112 10.967709 3.083637 3.111824 9.181207 3.671121 7.919224 4.986237 9.785791 9.149843 3.688964 3.734365 8.228619 7.500189 5.281415 5.272001 12.680225 0.000000 C4H10O6S4 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 0 272.2992 AuxInfo=1/0/N:13,14,11,12,5,7,8,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,8)(6,7,9,10)(11,12)(13,14)/CRV:6.1,7.1,9.1,10.1/rA:24SSSSOOO1O1O1O1CCCCHHHHHHHHHH/rB:;;s3;s1;s2;s1;s1;s2;s2;s1;s2;s3s11;s4s12;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.8526058 0.1295382 0.1255299 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= 7260 NPrTT= 34250 LenC2= 5623 LenP2D= 16563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 7.33D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 175 175 175 175 175 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -2199.68559566487 -2198.47145702908 1.214138635794 -2197.05020884370 1.421248185378 -2200.10202771076 -3.051818867055 -2200.37687252607 -0.274844815315 -2200.55636209119 -0.179489565121 -2200.64845495650 -0.092092865312 -2200.65412771957 -0.005672763068 -2200.66366671844 -0.009538998866 -2200.66549356937 -0.001826850934 -2200.66563755698 -0.000143987608 -2200.66572679380 -0.000089236824 -2200.66573055628 -0.000003762476 -2200.66573637159 -0.000005815315 -2200.66572100750 0.000015364095 -2200.66573670816 -0.000015700662 -2200.66573719485 -0.000000486688 -2200.66573733093 -0.000000136080 -2200.66573735083 -0.000000019902 -2200.66573735343 -0.000000002602 -2200.66573735356 -0.000000000131 -2200.66573735358 -0.000000000015 -2200.66573735357 0.000000000006 -2200.66573735 23 2.193754027429e+03 -7.968436007496e+03 2.195063692309e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378894. IVT= 131806 IEndB= 131806 NGot= 402653184 MDV= 230868723 LenX= 230868723 LenY= 230831418 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= 18528 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= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175254500. 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= 18528 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= 1.16D-14 1.33D-09 XBig12= 4.51D+02 9.28D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.16D-14 1.33D-09 XBig12= 3.26D+02 3.44D+00. 72 vectors produced by pass 2 Test12= 1.16D-14 1.33D-09 XBig12= 2.90D+00 1.86D-01. 72 vectors produced by pass 3 Test12= 1.16D-14 1.33D-09 XBig12= 5.21D-03 8.73D-03. 62 vectors produced by pass 4 Test12= 1.16D-14 1.33D-09 XBig12= 1.84D-06 1.43D-04. 10 vectors produced by pass 5 Test12= 1.16D-14 1.33D-09 XBig12= 1.12D-10 1.30D-06. 3 vectors produced by pass 6 Test12= 1.16D-14 1.33D-09 XBig12= 1.83D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 363 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.467 -0.175 131.706 -6.858 0.131 139.159 354.813 -2.104 333.669 -52.356 0.960 416.205 (Enter /mnt/data/applications/G09/g09/l716.exe) PT888.300S 2017-05-29T17:06:12.000+02:00 -88.32970 -88.32961 -88.15314 -88.15312 -18.81931 -18.81920 -18.79987 -18.79982 -18.79968 -18.79963 -9.98985 -9.98980 -9.98426 -9.98413 -7.92057 -7.92048 -7.75172 -7.75169 -5.94018 -5.94009 -5.93957 -5.93948 -5.93732 -5.93723 -5.77616 -5.77612 -5.77099 -5.77098 -5.75977 -5.75973 -1.01614 -1.01606 -0.93514 -0.93502 -0.91360 -0.91360 -0.80525 -0.78789 -0.73590 -0.70002 -0.65225 -0.62021 -0.59245 -0.57242 -0.50028 -0.49608 -0.48692 -0.48197 -0.47249 -0.47139 -0.43358 -0.42782 -0.42295 -0.41576 -0.39925 -0.38769 -0.38715 -0.38216 -0.38034 -0.36672 -0.32655 -0.30113 -0.30101 -0.29175 -0.29159 -0.27945 -0.27479 -0.27331 -0.27309 -0.26104 -0.26102 -0.25711 -0.25181 -0.14367 -0.14088 -0.14046 -0.08287 -0.07938 -0.05897 -0.05868 -0.00469 -0.00140 0.00178 0.00235 0.03124 0.03266 0.04895 0.06753 0.07583 0.09007 0.10462 0.12261 0.15084 0.15594 0.17502 0.17995 0.20765 0.20963 0.23588 0.23703 0.24558 0.25475 0.26661 0.26895 0.28566 0.33929 0.36697 0.37483 0.40933 0.42108 0.45649 0.45977 0.46546 0.46751 0.51102 0.51988 0.53129 0.54802 0.56182 0.56791 0.58623 0.58793 0.59281 0.59906 0.60719 0.61012 0.62735 0.63688 0.68472 0.68981 0.70478 0.71599 0.72706 0.74388 0.75310 0.75834 0.76307 0.78333 0.80490 0.81183 0.82430 0.83361 0.85299 0.85811 0.90195 0.93412 0.95937 0.97477 1.00389 1.01414 1.03454 1.07132 1.12001 1.12654 1.15413 1.16661 1.31038 1.31971 1.32309 1.33275 1.54818 1.55114 5.02203 5.02495 5.02916 5.03079 5.03540 5.03622 5.04776 5.08380 5.08496 5.12419 5.13344 5.15724 7.14169 7.16496 7.32348 7.34309 22.44649 22.44959 22.55944 22.56285 41.34091 41.34208 41.37569 41.38013 41.41974 41.42011 191.34334 191.37345 191.55528 191.56888 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 S S S O O O O O O C C C C H H H H H H H H H H 1.040590 1.040230 0.081430 0.081618 -0.570708 -0.570079 -0.508172 -0.511599 -0.509712 -0.510726 -0.486049 -0.485680 -0.658467 -0.657711 0.305846 0.303430 0.304829 0.304001 0.315878 0.302634 0.314045 0.303547 0.385392 0.385435 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 S S S S O O O O O O C C C C 1.040590 1.040230 0.081430 0.081618 -0.185317 -0.184644 -0.508172 -0.511599 -0.509712 -0.510726 0.123227 0.123150 -0.039955 -0.040119 0.00000 -8.87470135e-03 -1.52272780e+00 4.79798867e-02 2.25467054e+02 -1.75429491e-01 1.31706137e+02 -6.85804382e+00 1.30597493e-01 1.39159440e+02 -5.2389 -1.6575 0.0016 0.0019 0.0020 4.6501 6.8171 15.7786 17.5533 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 1.4593 15.4766 17.4310 43.6377 47.5310 63.2090 68.0356 103.5052 113.2597 140.0140 174.1913 175.3292 187.2111 222.1153 226.4247 239.5463 241.2372 263.5703 268.1722 296.8005 298.0650 327.6790 328.3713 379.4137 382.8567 410.2314 535.0600 536.7680 573.9674 574.4163 666.9232 668.7200 772.8966 774.2002 843.6915 844.4458 921.0005 923.2562 995.4044 998.8287 1025.7442 1026.4056 1066.4265 1067.9291 1123.7205 1124.2548 1233.0989 1237.0829 1263.7757 1264.6086 1282.7303 1291.7233 1411.2911 1412.2424 1440.6733 1442.4275 3031.3149 3032.4443 3067.6754 3068.1545 3109.6023 3111.1109 3166.5421 3167.0024 3499.4010 3499.5441 11.8815 11.9793 13.5501 6.6989 6.5134 3.8828 5.2709 8.1150 9.4577 2.4190 1.5895 1.5636 7.4010 5.1656 2.6647 2.8182 3.2683 3.6369 5.7528 5.6142 5.6383 10.7115 10.6666 9.5068 9.6883 18.5642 15.2538 14.7570 7.2960 7.4454 5.4507 5.5646 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