Gaussian 09 GINC-KIMIK2020 CBGUSER 000240746 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 311.0090699999999 0 1 AuxInfo=1/0/N:14,15,9,8,6,11,7,10,12,13,1,5,3,4,2/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24IOOOO1C3C3CC3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s6;s2s6;s6;s1s7;s3s9;s4s10s11;s2s5s7;s3;s4;s8;s8;s9;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23000.inp" -scrdir="/scratch/" chk=000240746.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000240746 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 127 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 11 14 14 14 15 15 15 10 8 13 11 14 12 15 13 7 8 9 10 13 16 17 11 18 12 12 19 20 21 22 23 24 2.1098 1.4619 1.4171 1.3595 1.4547 1.3869 1.4573 1.1949 1.4203 1.5032 1.3773 1.3842 1.4847 1.1045 1.1043 1.4185 1.0891 1.404 1.4221 1.0928 1.0968 1.0971 1.0961 1.0962 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 11 12 7 7 8 6 6 10 2 2 2 6 6 16 6 6 11 1 1 7 3 3 9 4 4 10 2 2 5 3 3 3 19 19 20 4 4 4 22 22 23 2 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 14 15 8 9 9 10 13 13 6 16 17 16 17 17 11 18 18 7 12 12 9 12 12 10 11 11 5 7 7 19 20 21 20 21 21 22 23 24 23 24 24 110.7922 119.6392 114.1263 108.7402 121.9288 129.3268 120.4932 108.3116 131.1951 104.9083 105.9364 105.9394 114.188 114.2402 110.7383 117.6916 122.9872 119.3202 119.7705 121.2053 119.007 111.5749 127.6695 120.7534 121.3225 118.4057 120.0578 117.5196 107.2474 135.232 109.2282 110.9189 101.3852 111.1186 111.8966 111.8893 110.7571 101.5785 109.9498 110.6446 111.4845 112.0255 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 8 8 14 14 11 11 11 15 15 12 12 12 8 8 9 9 7 7 7 9 9 9 7 7 8 8 6 6 13 13 6 6 10 10 6 6 18 18 1 1 7 7 3 3 9 9 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 13 13 11 11 14 14 14 12 12 15 15 15 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 6 16 17 5 7 9 12 19 20 21 10 11 22 23 24 10 13 10 13 2 16 17 2 16 17 11 18 11 18 1 12 1 12 2 5 2 5 3 12 3 12 4 11 4 11 4 10 4 10 0.0819 -121.0475 121.2727 -179.8385 -0.1562 172.9441 -6.5125 75.9995 -46.8092 -165.763 79.8029 -105.5114 -59.9664 -177.5167 63.6925 179.8999 -0.1218 -0.7794 179.1989 0.0282 115.5633 -115.5372 -179.2265 -63.6914 65.2081 0.7655 -178.8748 179.9338 0.2936 177.4276 -1.0803 -2.5449 178.9471 0.1716 179.7716 -179.8533 -0.2533 -178.4276 1.0718 1.2263 -179.2743 -1.0035 -175.6025 177.4823 2.8833 1.7296 176.4847 -177.6823 -2.9272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 144 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= 5778 NPrTT= 29488 LenC2= 5384 LenP2D= 18564. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 2.63D-04 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00350 0.00616 0.00836 0.00945 0.01090 0.01345 0.01531 0.01742 0.01930 0.02131 0.02149 0.02353 0.02474 0.02795 0.04781 0.05776 0.07379 0.10105 0.10283 0.10634 0.11195 0.11236 0.11367 0.13834 0.15809 0.15856 0.16008 0.16102 0.16218 0.16269 0.16942 0.19668 0.23727 0.23967 0.24534 0.24962 0.25008 0.25052 0.25171 0.26109 0.28523 0.30827 0.32823 0.33196 0.33216 0.34032 0.34112 0.34125 0.34315 0.34459 0.34653 0.34899 0.35359 0.36106 0.37903 0.38148 0.40202 0.40920 0.42739 0.44219 0.46605 0.48193 0.49121 0.53974 0.67014 0.95572 RFO step: Lambda=-5.04150757D-07. 1 2 3 0.00256459 0.00000358 0.00000000 0.00000253 0.00000066 0.00000066 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 4.03629 2.80194 2.71603 2.65051 2.80935 2.65728 2.80921 2.34166 2.67611 2.86154 2.64681 2.67267 2.81951 2.08744 2.08764 2.67005 2.06679 2.67829 2.71179 2.08364 2.08955 2.07829 2.08845 2.07840 2.08825 1.92100 2.03445 1.99185 1.89800 2.12596 2.25911 2.09922 1.90546 2.27845 1.83268 1.88320 1.88325 1.97701 1.97353 1.90838 2.06336 2.14669 2.07303 2.14230 2.06690 2.07388 2.04980 2.12229 2.10940 2.09784 2.09168 2.09325 2.11613 1.86762 2.29943 1.93717 1.91077 1.83277 1.92275 1.93863 1.91986 1.91813 1.83714 1.92900 1.91917 1.92784 1.93068 -0.00227 -2.11578 2.10721 3.14002 -0.00069 2.15735 -1.04614 0.98079 -1.14551 3.07709 1.87054 -1.30227 -1.07742 3.13991 1.05483 3.12704 -0.00510 -0.02976 3.12128 0.00454 2.05522 -2.04438 -3.12032 -1.06964 1.11395 0.00605 -3.11968 3.12899 0.00326 -3.11476 0.01030 0.01509 3.14015 0.00365 -3.13693 -3.12720 0.01540 3.11654 0.03636 -0.04023 -3.12041 -0.01578 -3.12612 -3.14156 0.03128 0.03953 -3.13319 3.11714 -0.05559 -0.00002 -0.00007 0.00009 0.00005 0.00008 -0.00030 -0.00009 -0.00010 -0.00008 0.00000 0.00003 -0.00002 -0.00008 0.00001 0.00000 -0.00011 0.00000 -0.00016 0.00011 0.00002 -0.00007 0.00000 0.00001 -0.00001 0.00001 -0.00005 0.00003 0.00004 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00007 -0.00011 0.00004 -0.00008 0.00008 0.00001 -0.00007 0.00010 -0.00003 -0.00002 0.00001 0.00001 -0.00005 0.00000 -0.00005 0.00008 -0.00004 0.00006 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00005 -0.00002 -0.00006 -0.00005 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00004 -0.00008 0.00006 -0.00006 0.00031 -0.00006 0.00008 -0.00022 -0.00006 -0.00002 0.00002 -0.00002 0.00027 -0.00001 0.00000 -0.00006 0.00002 -0.00006 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00005 -0.00014 0.00037 0.00007 -0.00001 -0.00005 0.00002 -0.00005 0.00003 0.00001 -0.00001 0.00003 0.00002 -0.00008 0.00003 0.00000 -0.00006 0.00006 -0.00010 0.00010 0.00000 0.00028 -0.00029 0.00002 0.00024 -0.00028 0.00003 0.00005 -0.00008 0.00002 -0.00040 -0.00006 -0.00001 0.00030 0.00012 0.00001 -0.00002 -0.00011 -0.00012 -0.00001 0.00015 0.00010 0.00024 0.00021 0.00017 0.00080 -0.00021 -0.00167 -0.00159 -0.00079 -0.00087 -0.00086 -0.00280 -0.00317 0.00068 0.00077 0.00078 0.00016 0.00006 0.00050 0.00039 -0.00018 -0.00018 -0.00019 -0.00055 -0.00054 -0.00055 -0.00013 -0.00058 0.00028 -0.00018 -0.00001 0.00007 0.00012 0.00020 0.00009 -0.00107 -0.00003 -0.00119 -0.00073 -0.00080 -0.00029 -0.00036 -0.00127 -0.00090 -0.00134 -0.00098 0.00163 0.00127 0.00172 0.00137 0.00000 -0.00012 0.00018 0.00013 0.00011 -0.00046 -0.00019 0.00005 -0.00013 0.00001 0.00009 0.00002 -0.00030 0.00005 0.00000 -0.00009 -0.00002 -0.00019 0.00021 0.00007 -0.00014 0.00000 0.00005 -0.00003 0.00004 -0.00013 0.00000 -0.00004 -0.00005 0.00007 -0.00003 -0.00008 0.00007 0.00001 0.00006 0.00011 0.00014 -0.00028 0.00013 -0.00013 -0.00004 0.00002 0.00003 0.00023 -0.00036 0.00014 -0.00017 0.00014 0.00002 -0.00001 0.00009 -0.00007 -0.00005 0.00005 0.00000 -0.00018 -0.00006 -0.00025 0.00057 -0.00047 0.00035 0.00034 0.00005 -0.00015 0.00009 -0.00024 -0.00005 0.00003 0.00028 0.00029 -0.00062 0.00009 0.00021 0.00001 -0.00139 -0.00195 -0.00220 -0.00107 -0.00082 0.00133 0.00103 0.00115 0.00022 0.00021 0.00021 0.00020 -0.00015 -0.00013 -0.00043 -0.00014 -0.00012 -0.00042 -0.00012 -0.00034 -0.00013 -0.00035 -0.00005 0.00014 -0.00003 0.00015 -0.00018 0.00063 -0.00020 0.00062 -0.00051 -0.00031 -0.00030 -0.00010 -0.00013 -0.00038 -0.00031 -0.00056 0.00063 0.00088 0.00041 0.00066 0.00004 -0.00020 0.00024 0.00006 0.00042 -0.00052 -0.00011 -0.00017 -0.00019 -0.00001 0.00011 0.00000 -0.00003 0.00003 0.00001 -0.00015 0.00001 -0.00025 0.00019 0.00007 -0.00016 0.00000 0.00002 -0.00003 0.00001 -0.00008 -0.00013 0.00034 0.00002 0.00006 -0.00008 -0.00006 0.00002 0.00005 0.00007 0.00010 0.00017 -0.00026 0.00005 -0.00010 -0.00004 -0.00004 0.00009 0.00013 -0.00026 0.00013 0.00011 -0.00015 0.00003 0.00023 -0.00019 -0.00004 0.00000 -0.00003 0.00003 -0.00058 -0.00012 -0.00025 0.00087 -0.00034 0.00036 0.00032 -0.00006 -0.00028 0.00008 -0.00009 0.00004 0.00027 0.00049 0.00046 0.00018 -0.00012 -0.00146 -0.00158 -0.00218 -0.00282 -0.00305 -0.00388 -0.00399 0.00201 0.00180 0.00193 0.00038 0.00027 0.00070 0.00059 -0.00033 -0.00030 -0.00061 -0.00069 -0.00066 -0.00097 -0.00025 -0.00092 0.00015 -0.00053 -0.00006 0.00021 0.00008 0.00035 -0.00010 -0.00044 -0.00022 -0.00057 -0.00124 -0.00111 -0.00059 -0.00046 -0.00139 -0.00128 -0.00165 -0.00154 0.00225 0.00215 0.00213 0.00202 4.03633 2.80174 2.71628 2.65058 2.80977 2.65676 2.80910 2.34149 2.67592 2.86153 2.64692 2.67267 2.81947 2.08748 2.08764 2.66990 2.06679 2.67803 2.71198 2.08371 2.08939 2.07829 2.08848 2.07837 2.08826 1.92092 2.03432 1.99218 1.89802 2.12603 2.25903 2.09916 1.90548 2.27850 1.83275 1.88329 1.88342 1.97675 1.97359 1.90828 2.06332 2.14665 2.07312 2.14243 2.06664 2.07401 2.04992 2.12214 2.10943 2.09806 2.09149 2.09320 2.11613 1.86759 2.29946 1.93659 1.91066 1.83252 1.92362 1.93829 1.92022 1.91845 1.83708 1.92873 1.91925 1.92775 1.93072 -0.00200 -2.11529 2.10767 3.14020 -0.00081 2.15590 -1.04772 0.97861 -1.14833 3.07404 1.86667 -1.30625 -1.07541 -3.14148 1.05676 3.12742 -0.00483 -0.02906 3.12187 0.00421 2.05491 -2.04499 -3.12100 -1.07030 1.11298 0.00580 -3.12061 3.12914 0.00273 -3.11481 0.01051 0.01517 3.14050 0.00355 -3.13737 -3.12743 0.01483 3.11530 0.03525 -0.04082 -3.12087 -0.01717 -3.12740 3.13997 0.02974 0.04179 -3.13105 3.11926 -0.05357 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000303 0.000050 0.009815 0.002566 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.675400e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 11 14 14 14 15 15 15 10 8 13 11 14 12 15 13 7 8 9 10 13 16 17 11 18 12 12 19 20 21 22 23 24 2.1359 1.4827 1.4373 1.4026 1.4866 1.4062 1.4866 1.2392 1.4161 1.5143 1.4006 1.4143 1.492 1.1046 1.1047 1.4129 1.0937 1.4173 1.435 1.1026 1.1057 1.0998 1.1052 1.0998 1.1051 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 11 12 7 7 8 6 6 10 2 2 2 6 6 16 6 6 11 1 1 7 3 3 9 4 4 10 2 2 5 3 3 3 19 19 20 4 4 4 22 22 23 2 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 14 15 8 9 9 10 13 13 6 16 17 16 17 17 11 18 18 7 12 12 9 12 12 10 11 11 5 7 7 19 20 21 20 21 21 22 23 24 23 24 24 110.0654 116.5656 114.1243 108.7473 121.8086 129.4372 120.2764 109.175 130.5458 105.0048 107.8992 107.9022 113.2746 113.0751 109.342 118.2217 122.9963 118.7759 122.7445 118.4244 118.8245 117.4452 121.5984 120.8598 120.1971 119.8445 119.9342 121.2455 107.0067 131.7478 110.9916 109.4792 105.01 110.1655 111.0754 110.0 109.9009 105.2603 110.5237 109.9604 110.4572 110.6197 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 13 13 13 8 8 14 14 11 11 11 15 15 12 12 12 8 8 9 9 7 7 7 9 9 9 7 7 8 8 6 6 13 13 6 6 10 10 6 6 18 18 1 1 7 7 3 3 9 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 8 8 8 13 13 11 11 14 14 14 12 12 15 15 15 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 6 16 17 5 7 9 12 19 20 21 10 11 22 23 24 10 13 10 13 2 16 17 2 16 17 11 18 11 18 1 12 1 12 2 5 2 5 3 12 3 12 4 11 4 11 4 10 4 -0.1299 -121.2252 120.7343 179.9097 -0.0397 123.6072 -59.9391 56.1952 -65.6328 176.3042 107.1742 -74.6145 -61.7316 -180.0966 60.4373 179.1663 -0.2923 -1.7053 178.8361 0.2601 117.7554 -117.1343 -178.7809 -61.2856 63.8248 0.3465 -178.7447 179.2778 0.1866 -178.4625 0.5904 0.8644 179.9174 0.2091 -179.7329 -179.1755 0.8825 178.5645 2.0832 -2.3051 -178.7864 -0.904 -179.1137 180.0017 1.792 2.2651 -179.5188 178.5987 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 311.0090699999999 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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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.03693 0.96809 1.08585 0.70049 1.04468 0.80341 0.30198 0.81597 0.03062 0.01306 0.02633 1.13244 0.85922 0.95848 0.88103 1.16665 0.97514 1.27086 0.37431 0.13823 0.46320 1.13228 0.85938 0.94516 0.88536 0.98699 1.18413 1.28330 0.13835 0.37108 0.45157 1.13228 0.85943 0.93718 0.91526 1.13654 1.19897 1.11722 0.30369 0.32919 0.36184 1.13245 0.85917 0.97620 0.83732 1.22615 1.15296 1.03087 0.34202 0.25820 0.35103 1.17434 0.81381 0.75814 0.39582 0.92905 0.90683 0.77616 -0.12452 -0.23975 0.19703 1.17420 0.81387 0.74268 0.48044 0.90610 0.90926 0.84559 0.06289 -0.30323 0.20869 1.17432 0.81414 0.74509 0.64889 0.81819 0.82476 0.98266 0.09082 0.09811 0.23141 1.17427 0.81403 0.74379 0.57888 0.90860 0.94489 0.80466 0.14907 0.21978 0.23376 1.17443 0.81377 0.72960 0.81243 0.93475 0.81813 0.81298 0.27231 0.03275 0.28735 1.17441 0.81388 0.77620 0.29932 0.82317 0.91594 0.81208 -0.04457 -0.00319 0.20066 1.17429 0.81396 0.75817 0.29871 0.84104 0.86867 0.87247 -0.02108 -0.11203 0.19526 1.17452 0.81380 0.80240 0.17829 0.90470 0.82699 0.76521 0.15395 0.06646 0.15111 1.17434 0.81422 0.75382 0.68761 0.73803 0.94369 0.96221 0.08539 0.15633 0.19144 1.17436 0.81423 0.75109 0.67978 0.93880 0.89572 0.80695 0.18946 0.15005 0.11642 0.50938 0.24515 0.50958 0.24592 0.51142 0.21105 0.52010 0.25866 0.51025 0.22882 0.51588 0.25319 0.51259 0.25084 0.51474 0.24224 0.51973 0.26318 6.2341 2.5920 -1.0304 6.8296 -107.4715 -93.8685 -100.6243 -11.6450 -2.1967 1.5460 -6.8167 6.7863 0.0304 -11.6450 -2.1967 1.5460 145.7237 92.4004 -31.3915 -0.3763 56.1348 -5.4876 0.2022 35.7225 -11.5791 10.6522 -2953.9459 -1857.2212 -229.2202 -99.5159 -92.8946 -99.7183 56.2872 -76.5863 82.4201 -794.3773 -491.5517 -379.4186 51.6590 -29.1838 -14.4526 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.0090699999999 AuxInfo=1/0/N:14,15,9,8,6,11,7,10,12,13,1,5,3,4,2/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24IOOOO1C3C3CC3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s6;s2s6;s6;s1s7;s3s9;s4s10s11;s2s5s7;s3;s4;s8;s8;s9;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.011983 0.000000 5.542931 6.051287 0.000000 3.210560 6.074731 2.870209 0.000000 3.420727 2.334278 6.691040 5.637404 0.000000 4.460678 2.377822 3.681244 4.217724 3.585792 0.000000 3.135336 2.355051 4.217562 3.728324 2.494742 1.416137 0.000000 5.486777 1.482724 5.038903 5.712093 3.565745 1.514261 2.382609 0.000000 5.003054 3.753827 2.406328 3.754137 4.879507 1.400632 2.461329 2.636155 0.000000 2.135912 3.743917 3.761410 2.447622 3.240018 2.454651 1.414316 3.727357 2.867840 0.000000 4.435001 4.736310 1.402592 2.458658 5.290119 2.414499 2.815522 3.874852 1.412928 2.469366 0.000000 3.074527 4.740761 2.477043 1.406175 4.626306 2.811699 2.437590 4.307311 2.477032 1.417289 1.435018 0.000000 3.601087 1.437264 5.684074 5.080780 1.239155 2.370558 1.492018 2.393011 3.708086 2.640054 4.286803 3.879753 0.000000 5.918437 7.021888 1.486643 3.006075 7.456895 4.721954 5.083578 6.092446 3.546436 4.422359 2.458135 3.095561 6.542651 0.000000 4.013351 6.892444 3.210074 1.486569 6.495168 5.005218 4.621436 6.470708 4.427691 3.428880 3.152039 2.428160 5.947110 3.558829 0.000000 6.202016 2.103673 5.371973 6.293407 4.222787 2.198881 3.143826 1.104627 3.035351 4.428176 4.327620 4.904864 3.124039 6.275097 7.174992 0.000000 6.174826 2.103788 5.377556 6.277594 4.220699 2.196525 3.137817 1.104730 3.046569 4.414990 4.338417 4.892495 3.120810 6.590675 6.825491 1.802494 0.000000 6.095836 4.323021 2.602021 4.620101 5.781717 2.196908 3.466875 2.968884 1.093696 3.961130 2.163404 3.457742 4.565696 3.741901 5.169859 3.125407 3.151382 0.000000 5.288112 7.193043 2.144829 2.298630 7.274661 5.004343 5.057097 6.458394 4.027570 4.133079 2.736991 2.823195 6.503062 1.102616 2.964774 6.728764 7.035740 4.467532 0.000000 6.218111 6.877532 2.128169 3.656138 7.443151 4.677515 5.131521 5.923134 3.568588 4.652871 2.782962 3.510575 6.504919 1.105744 4.482217 5.917081 6.520977 3.666097 1.810810 0.000000 6.883666 7.968258 2.065554 3.814882 8.488045 5.621862 6.077386 6.950740 4.346263 5.423118 3.334044 4.049316 7.548167 1.099783 4.031064 7.120597 7.344397 4.348347 1.815875 1.806665 0.000000 3.667973 6.629176 3.920407 2.133011 6.075048 4.994958 4.462071 6.362193 4.656811 3.331171 3.586027 2.721215 5.634218 4.519047 1.105162 7.193316 6.633061 5.468724 3.995244 5.394718 5.030278 0.000000 4.481193 7.880146 3.969550 2.068867 7.311670 6.024742 5.566992 7.505637 5.428840 4.279563 4.089206 3.320011 6.860135 3.966256 1.099840 8.175139 7.903410 6.147487 3.178657 4.907383 4.298939 1.805798 0.000000 4.909171 7.053985 2.592154 2.140772 7.008056 4.972283 4.899089 6.415837 4.147586 3.916652 2.910622 2.720982 6.298857 3.122409 1.105054 7.080361 6.656288 4.693799 2.829990 4.148595 3.391047 1.815546 1.812960 0.000000 0.4533140 0.3848695 0.2171185 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 166 166 166 166 166 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 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= 5778 NPrTT= 29488 LenC2= 5376 LenP2D= 18489. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 2.70D-04 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 166 166 166 166 166 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -697.679412855415 -697.564754658135 0.114658197280 -697.780585838473 -0.215831180338 -697.829694160346 -0.049108321873 -697.875623493606 -0.045929333260 -697.882450745728 -0.006827252122 -697.883408567119 -0.000957821391 -697.883519723478 -0.000111156358 -697.883532990067 -0.000013266589 -697.883534712796 -0.000001722730 -697.883534855099 -0.000000142302 -697.883534877203 -0.000000022104 -697.883534878379 -0.000000001176 -697.883534878639 -0.000000000260 -697.883534878689 -0.000000000050 -697.883534878675 0.000000000014 -697.883534879 16 6.876262627652e+02 -3.548401408966e+03 1.202385827795e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=105746519. IVT= 106309 IEndB= 106309 NGot= 939524096 MDV= 836233993 LenX= 836233993 LenY= 836204991 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= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.45268177e+00 1.01976905e+00 -4.05394498e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 53 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.000426482 -0.010857772 0.003474274 -0.007940127 0.008506813 -0.001897963 0.007908172 0.004384021 -0.000448911 0.000426228 -0.006424285 0.008147647 -0.031203152 -0.071771315 0.005622472 -0.007512203 -0.003887501 -0.000949207 -0.015411119 0.013434752 -0.003877383 -0.006702825 0.005809369 -0.001140057 0.002269914 -0.002087351 -0.000030805 0.000156822 -0.005432458 -0.000184074 -0.019979130 0.011196634 -0.004333126 0.000183071 0.005040477 0.004758018 0.025325581 0.049876423 -0.003518159 0.008843683 0.010899246 0.007117776 0.007411558 -0.007836741 0.008574178 0.003912608 0.003939942 -0.001629802 0.003585655 0.004316857 0.001245148 0.001816797 0.002183036 0.000203715 0.007344277 -0.003671124 -0.002235109 0.003805899 -0.000160284 0.000944050 0.007856824 -0.002297774 0.000495637 -0.001075114 -0.003475991 -0.004379238 0.004511686 -0.005117225 -0.007030320 0.004038413 0.003432252 -0.008928761 0.071771315 0.012843121 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -697.898848789364 -697.899006687463 -0.000157898099 -697.899000513356 0.000006174107 -697.899009082621 -0.000008569265 -697.899009118806 -0.000000036185 -697.899009265853 -0.000000147047 -697.899009286360 -0.000000020507 -697.899009287216 -0.000000000856 -697.899009287256 -0.000000000040 -697.899009287298 -0.000000000043 -697.899009287 10 6.867984189498e+02 -3.522572267460e+03 1.190050058732e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=105746519. IVT= 106309 IEndB= 106309 NGot= 939524096 MDV= 836233993 LenX= 836233993 LenY= 836204991 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= 14365 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 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 -18.807908 -18.807584 -18.802577 -18.763212 -10.033204 -9.996792 -9.992705 -9.979862 -9.978777 -9.957982 -9.957765 -9.953875 -9.949413 -9.938170 -1.006975 -0.991462 -0.969434 -0.944963 -0.817741 -0.733397 -0.726925 -0.676245 -0.657456 -0.650754 -0.631513 -0.580511 -0.557476 -0.526214 -0.485149 -0.481217 -0.474265 -0.452653 -0.437964 -0.431875 -0.419036 -0.413395 -0.399013 -0.395917 -0.392360 -0.374885 -0.369942 -0.354197 -0.346199 -0.322511 -0.317704 -0.312068 -0.280039 -0.272066 -0.254416 -0.247174 -0.237553 -0.229368 -0.222256 -0.218657 -0.095293 -0.073181 -0.068797 -0.011972 0.016500 0.030086 0.035100 0.041885 0.047172 0.058219 0.079654 0.086383 0.097398 0.106087 0.116859 0.126896 0.141197 0.147167 0.151306 0.155642 0.163965 0.167329 0.178977 0.185398 0.189274 0.202052 0.212967 0.214475 0.225867 0.238468 0.243411 0.256413 0.271931 0.276532 0.282073 0.289901 0.297233 0.308554 0.320890 0.322913 0.350459 0.358722 0.367918 0.377149 0.385049 0.406586 0.410109 0.418221 0.419106 0.431958 0.451520 0.454447 0.456179 0.485952 0.509078 0.513703 0.526529 0.543636 0.568599 0.605229 0.623664 0.665208 0.685153 0.718540 0.734966 0.769082 0.770500 0.782439 0.784218 0.810656 0.838669 0.843402 0.858495 0.867509 0.873970 0.898963 0.918506 0.938265 0.965158 0.973083 0.982486 1.037476 1.058172 1.070408 1.077451 1.084909 1.101594 1.113746 1.125936 1.132279 1.157269 1.177069 1.186901 1.229997 1.256044 1.368437 1.664479 1.706561 1.733020 1.745127 13.466611 22.239578 22.476842 22.499224 22.514937 22.526911 22.551895 22.566692 22.656945 22.687725 22.787886 41.493172 41.529349 41.545169 41.560252 29.117266 29.116276 29.117227 29.116581 15.955921 15.956189 15.955582 15.957271 15.955947 15.958426 15.958486 15.952741 15.951923 15.953346 2.444656 2.430963 2.622641 2.716074 1.623970 1.632884 1.759457 1.668433 1.154414 1.639680 1.364678 1.617949 1.666960 1.629673 1.520964 1.816455 1.681004 1.095868 1.499740 1.270936 1.283560 1.596892 1.269555 1.209913 1.359962 1.360542 2.231745 1.344637 1.458214 1.659902 2.321253 1.785186 1.731335 1.522046 2.266520 1.707156 1.955675 1.879369 1.126366 1.448800 1.866315 1.388180 1.531928 2.090142 1.847446 1.882881 1.749879 0.515205 0.609944 0.617402 1.567918 1.368174 1.676241 1.239149 2.396158 1.193678 1.124346 1.444714 1.427404 1.200787 1.473754 1.370266 2.110672 1.650512 1.446102 2.383892 1.826235 1.316344 1.187616 1.343723 1.143795 1.283179 1.853994 1.970493 1.857691 2.083367 1.423753 2.025685 1.940463 1.847190 1.568958 2.236163 1.847011 2.196332 1.510649 2.247461 2.328445 2.045026 1.927152 1.735740 2.066017 1.566285 1.582911 2.223401 2.067374 2.159768 2.668589 1.786725 3.002333 2.383892 2.351574 2.231391 3.111611 2.504671 2.287028 2.430466 1.888182 2.365127 2.536624 2.723365 2.661007 2.604336 2.692505 2.673154 2.972487 2.902688 2.651984 2.602221 2.638298 2.798735 2.793593 2.780249 2.804740 2.857243 2.610841 2.786704 2.814909 2.683175 2.638368 2.867120 2.652053 2.640178 2.681707 2.351124 2.763492 2.870486 5.047206 5.399123 5.432082 5.309841 2.956256 57.397072 57.403623 57.391472 57.392691 57.407786 57.378064 57.381377 57.393602 57.371340 57.382369 105.848180 105.842328 105.840814 105.838804 6.867984189498D+02 PT4224.300S 2018-01-22T07:41:53.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 I O O O O C C C C C C C C C C H H H H H H H H H 0.172581 -0.219566 -0.237595 -0.291593 -0.166368 0.413099 0.159492 -0.428384 -0.571728 -0.688502 0.232099 0.310548 0.162566 -0.507086 -0.516864 0.245468 0.244504 0.277530 0.221245 0.260932 0.230934 0.236566 0.243028 0.217092 0.00000 -9.99679 -9.99270 -9.97986 -9.97878 -9.95798 -9.95777 -9.95388 -9.94941 -9.93817 -1.00697 -0.99146 -0.96943 -0.94496 -0.81774 -0.73340 -0.72692 -0.67624 -0.65746 -0.65075 -0.63151 -0.58051 -0.55748 -0.52621 -0.48515 -0.48122 -0.47427 -0.45265 -0.43796 -0.43187 -0.41904 -0.41340 -0.39901 -0.39592 -0.39236 -0.37488 -0.36994 -0.35420 -0.34620 -0.32251 -0.31770 -0.31207 -0.28004 -0.27207 -0.25442 -0.24717 -0.23755 -0.22937 -0.22226 -0.21866 -0.09529 -0.07318 -0.06880 -0.01197 0.01650 0.03009 0.03510 0.04189 0.04717 0.05822 0.07965 0.08638 0.09740 0.10609 0.11686 0.12690 0.14120 0.14717 0.15131 0.15564 0.16396 0.16733 0.17898 0.18540 0.18927 0.20205 0.21297 0.21447 0.22587 0.23847 0.24341 0.25641 0.27193 0.27653 0.28207 0.28990 0.29723 0.30855 0.32089 0.32291 0.35046 0.35872 0.36792 0.37715 0.38505 0.40659 0.41011 0.41822 0.41911 0.43196 0.45152 0.45445 0.45618 0.48595 0.50908 0.51370 0.52653 0.54364 0.56860 0.60523 0.62366 0.66521 0.68515 0.71854 0.73497 0.76908 0.77050 0.78244 0.78422 0.81066 0.83867 0.84340 0.85849 0.86751 0.87397 0.89896 0.91851 0.93826 0.96516 0.97308 0.98249 1.03748 1.05817 1.07041 1.07745 1.08491 1.10159 1.11375 1.12594 1.13228 1.15727 1.17707 1.18690 1.23000 1.25604 1.36844 1.66448 1.70656 1.73302 1.74513 13.46661 22.23958 22.47684 22.49922 22.51494 22.52691 22.55190 22.56669 22.65694 22.68773 22.78789 41.49317 41.52935 41.54517 41.56025 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 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5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.03674 0.96468 1.08963 0.69371 1.03690 0.80597 0.31211 0.81195 0.03679 0.01235 0.02892 1.13249 0.85919 0.96095 0.89135 1.15325 0.97857 1.25778 0.36928 0.16723 0.45187 1.13232 0.85942 0.94096 0.91192 1.00374 1.30629 1.11804 0.20480 0.45095 0.36240 1.13233 0.85940 0.94072 0.92027 1.11213 1.22881 1.08560 0.28898 0.37985 0.34006 1.13255 0.85909 0.98069 0.85921 1.23420 1.11364 1.02121 0.36168 0.27333 0.35658 1.17436 0.81384 0.75626 0.41753 0.92285 0.89982 0.77701 -0.13467 -0.20421 0.19430 1.17426 0.81388 0.74475 0.50303 0.90084 0.90571 0.83127 0.06063 -0.29178 0.19703 1.17435 0.81414 0.74421 0.65788 0.79168 0.84375 0.97700 0.08497 0.10516 0.22078 1.17431 0.81403 0.74438 0.58487 0.90632 0.93787 0.79847 0.14477 0.22570 0.23633 1.17450 0.81378 0.72979 0.83795 0.91919 0.81096 0.79963 0.29010 0.04935 0.27943 1.17446 0.81393 0.77122 0.32636 0.80073 0.90905 0.81703 -0.04148 -0.04050 0.20186 1.17438 0.81394 0.76166 0.33539 0.84116 0.85702 0.84853 -0.09738 -0.08587 0.18386 1.17461 0.81384 0.80099 0.22333 0.89193 0.80889 0.75199 0.14835 0.07105 0.15639 1.17438 0.81431 0.74798 0.70143 0.84923 0.99070 0.78573 0.15005 0.19695 0.11566 1.17438 0.81430 0.74763 0.70071 0.90072 0.96145 0.76116 0.17566 0.18334 0.10564 0.50870 0.24497 0.50847 0.24448 0.50949 0.21854 0.50774 0.22473 0.51238 0.26003 0.51332 0.25102 0.51195 0.24859 0.51315 0.24705 0.51067 0.24132 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 I O O O O C C C C C C C C C C H H H H H H H H H 0.170246 -0.221943 -0.290850 -0.288160 -0.192179 0.382912 0.160392 -0.413917 -0.567054 -0.704672 0.267340 0.367282 0.158630 -0.526423 -0.524996 0.246328 0.247044 0.271977 0.267525 0.227591 0.235660 0.239451 0.239801 0.248014 0.00000 2.31803019e+00 1.38542658e+00 -4.15161756e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8918 3.5214 -1.0552 6.9446 -109.8119 -93.1151 -99.5933 -10.1787 2.9318 4.3951 -8.9718 7.7250 1.2468 -10.1787 2.9318 4.3951 157.7020 121.5469 -36.9576 4.2188 61.1542 -14.0997 5.8637 42.8130 -13.8636 15.8496 -3040.8144 -1878.8310 -294.8334 -101.8381 57.4526 -81.3653 92.9981 16.6131 124.7728 -811.7727 -510.4006 -386.2765 92.0807 5.8957 -17.7395 0 -697.8990093 9.298E-9 8.557E-5 -6.6703144,5.743327,0.9269874,-7.567592,2.1797123,3.2676807 C01 [X(C10H9I1O4)] 2.3180302 1.3854266 -0.4151618 @ 0.000050221 0.000006036 -0.000015840 -0.000032936 0.000119635 -0.000040571 -0.000007794 0.000050034 -0.000096342 -0.000187743 0.000185243 -0.000081447 0.000046723 0.000086610 -0.000032128 -0.000011371 -0.000101742 0.000034050 -0.000053736 0.000054282 -0.000009060 -0.000067675 -0.000114876 -0.000016597 0.000128504 -0.000000514 0.000031480 0.000063228 0.000088931 -0.000046211 -0.000141475 0.000063413 -0.000053308 0.000132089 -0.000353595 0.000097867 0.000097599 -0.000138619 0.000068394 -0.000022433 0.000131909 0.000271659 -0.000044525 -0.000053632 0.000102268 0.000020265 0.000010372 0.000006132 0.000002239 0.000020907 0.000005727 -0.000004953 0.000000507 -0.000009478 0.000039609 -0.000027633 -0.000072047 0.000003126 -0.000008173 -0.000077142 0.000009102 -0.000054894 -0.000053253 -0.000004566 0.000014861 -0.000021260 -0.000009499 0.000014294 0.000017281 -0.000003997 0.000006645 -0.000010176 311.0090699999999 AuxInfo=1/0/N:14,15,9,8,6,11,7,10,12,13,1,5,3,4,2/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24IOOOO1C3C3CC3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s6;s2s6;s6;s1s7;s3s9;s4s10s11;s2s5s7;s3;s4;s8;s8;s9;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000240746 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H9IO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 311.0090699999999 0 1 AuxInfo=1/0/N:14,15,9,8,6,11,7,10,12,13,1,5,3,4,2/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24IOOOO1C3C3CC3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s6;s2s6;s6;s1s7;s3s9;s4s10s11;s2s5s7;s3;s4;s8;s8;s9;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24065.inp" -scrdir="/scratch/" chk=000240746-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 000240746 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 127 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000512 0.000112 0.058134 0.020829 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.233654e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 947.8247910160 169 391 169 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.0090699999999 AuxInfo=1/0/N:14,15,9,8,6,11,7,10,12,13,1,5,3,4,2/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24IOOOO1C3C3CC3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s6;s2s6;s6;s1s7;s3s9;s4s10s11;s2s5s7;s3;s4;s8;s8;s9;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.011984 0.000000 5.542931 6.051287 0.000000 3.210561 6.074731 2.870209 0.000000 3.420728 2.334278 6.691040 5.637404 0.000000 4.460678 2.377821 3.681245 4.217725 3.585791 0.000000 3.135337 2.355050 4.217562 3.728324 2.494742 1.416137 0.000000 5.486777 1.482723 5.038903 5.712093 3.565745 1.514261 2.382609 0.000000 5.003054 3.753827 2.406328 3.754137 4.879507 1.400633 2.461330 2.636155 0.000000 2.135912 3.743917 3.761410 2.447622 3.240018 2.454651 1.414316 3.727357 2.867840 0.000000 4.435002 4.736310 1.402591 2.458658 5.290120 2.414500 2.815523 3.874852 1.412928 2.469366 0.000000 3.074528 4.740762 2.477043 1.406174 4.626306 2.811700 2.437591 4.307311 2.477032 1.417289 1.435018 0.000000 3.601087 1.437264 5.684074 5.080780 1.239155 2.370558 1.492018 2.393011 3.708086 2.640054 4.286803 3.879754 0.000000 5.918437 7.021888 1.486642 3.006075 7.456895 4.721955 5.083577 6.092445 3.546436 4.422359 2.458134 3.095560 6.542651 0.000000 4.013351 6.892444 3.210074 1.486569 6.495168 5.005218 4.621436 6.470708 4.427691 3.428879 3.152039 2.428160 5.947109 3.558828 0.000000 6.202016 2.103673 5.371973 6.293407 4.222787 2.198881 3.143826 1.104627 3.035351 4.428176 4.327620 4.904865 3.124040 6.275096 7.174992 0.000000 6.174826 2.103788 5.377557 6.277594 4.220698 2.196525 3.137817 1.104731 3.046569 4.414991 4.338417 4.892496 3.120810 6.590675 6.825491 1.802494 0.000000 6.095837 4.323021 2.602021 4.620101 5.781717 2.196908 3.466876 2.968883 1.093696 3.961130 2.163404 3.457742 4.565696 3.741901 5.169859 3.125407 3.151383 0.000000 5.288112 7.193044 2.144829 2.298630 7.274661 5.004344 5.057097 6.458394 4.027571 4.133079 2.736991 2.823195 6.503063 1.102616 2.964774 6.728764 7.035741 4.467532 0.000000 6.218111 6.877531 2.128169 3.656138 7.443151 4.677516 5.131520 5.923133 3.568588 4.652871 2.782962 3.510575 6.504919 1.105744 4.482217 5.917080 6.520977 3.666097 1.810811 0.000000 6.883666 7.968258 2.065553 3.814882 8.488044 5.621863 6.077385 6.950739 4.346263 5.423118 3.334043 4.049316 7.548167 1.099783 4.031063 7.120596 7.344397 4.348347 1.815876 1.806665 0.000000 3.667973 6.629176 3.920407 2.133011 6.075048 4.994959 4.462072 6.362193 4.656811 3.331172 3.586028 2.721215 5.634219 4.519047 1.105162 7.193316 6.633062 5.468725 3.995244 5.394718 5.030278 0.000000 4.481193 7.880146 3.969550 2.068867 7.311670 6.024743 5.566992 7.505637 5.428840 4.279563 4.089206 3.320011 6.860135 3.966256 1.099841 8.175139 7.903410 6.147488 3.178657 4.907384 4.298939 1.805798 0.000000 4.909171 7.053985 2.592154 2.140772 7.008056 4.972283 4.899089 6.415837 4.147586 3.916653 2.910622 2.720981 6.298857 3.122410 1.105054 7.080362 6.656288 4.693800 2.829990 4.148596 3.391047 1.815546 1.812959 0.000000 C10H9IO4 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 0 311.0090699999999 AuxInfo=1/0/N:14,15,9,8,6,11,7,10,12,13,1,5,3,4,2/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24IOOOO1C3C3CC3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s6;s2s6;s6;s1s7;s3s9;s4s10s11;s2s5s7;s3;s4;s8;s8;s9;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.4533140 0.3848695 0.2171185 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= 5778 NPrTT= 29488 LenC2= 5376 LenP2D= 18489. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 169 RedAO= T EigKep= 2.70D-04 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 166 166 166 166 166 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -697.702813693854 -697.558517307766 0.144296386087 -697.798120636070 -0.239603328303 -697.816891133734 -0.018770497664 -697.886787415100 -0.069896281366 -697.897502318101 -0.010714903000 -697.898783096320 -0.001280778219 -697.898962121555 -0.000179025235 -697.898981849797 -0.000019728242 -697.898984161570 -0.000002311773 -697.898984285995 -0.000000124425 -697.898984309197 -0.000000023202 -697.898984310520 -0.000000001324 -697.898984310781 -0.000000000260 -697.898984310831 -0.000000000051 -697.898984310820 0.000000000012 -697.898984311 16 6.867982978047e+02 -3.522572184000e+03 1.190050110869e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=105746795. IVT= 106585 IEndB= 106585 NGot= 939524096 MDV= 836233717 LenX= 836233717 LenY= 836204715 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= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523683 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=105647613. 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= 14365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 74 vectors produced by pass 0 Test12= 8.28D-15 1.33D-09 XBig12= 4.47D+02 1.39D+01. AX will form 74 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.28D-15 1.33D-09 XBig12= 1.67D+02 2.18D+00. 72 vectors produced by pass 2 Test12= 8.28D-15 1.33D-09 XBig12= 1.10D+00 1.33D-01. 72 vectors produced by pass 3 Test12= 8.28D-15 1.33D-09 XBig12= 1.10D-03 3.50D-03. 61 vectors produced by pass 4 Test12= 8.28D-15 1.33D-09 XBig12= 1.62D-07 3.19D-05. 11 vectors produced by pass 5 Test12= 8.28D-15 1.33D-09 XBig12= 1.32D-11 4.61D-07. 2 vectors produced by pass 6 Test12= 8.28D-15 1.33D-09 XBig12= 2.13D-15 3.98D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 364 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.074 -8.201 182.438 -0.293 1.298 70.287 376.135 -45.270 352.287 -8.270 12.002 108.695 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1244.500S 2018-01-22T07:47:13.000+01:00 -18.80791 -18.80758 -18.80260 -18.76321 -10.03320 -9.99680 -9.99271 -9.97986 -9.97877 -9.95798 -9.95777 -9.95387 -9.94941 -9.93817 -1.00697 -0.99147 -0.96944 -0.94496 -0.81774 -0.73340 -0.72692 -0.67624 -0.65745 -0.65075 -0.63151 -0.58051 -0.55748 -0.52621 -0.48515 -0.48122 -0.47427 -0.45265 -0.43797 -0.43188 -0.41904 -0.41339 -0.39902 -0.39592 -0.39236 -0.37488 -0.36994 -0.35419 -0.34620 -0.32251 -0.31770 -0.31207 -0.28004 -0.27207 -0.25441 -0.24717 -0.23755 -0.22937 -0.22225 -0.21864 -0.09530 -0.07318 -0.06880 -0.01197 0.01648 0.03009 0.03510 0.04193 0.04716 0.05821 0.07966 0.08638 0.09740 0.10608 0.11685 0.12690 0.14118 0.14717 0.15131 0.15563 0.16395 0.16732 0.17895 0.18539 0.18925 0.20204 0.21296 0.21445 0.22583 0.23845 0.24340 0.25639 0.27192 0.27653 0.28205 0.28988 0.29720 0.30855 0.32087 0.32292 0.35047 0.35871 0.36788 0.37714 0.38503 0.40657 0.41010 0.41820 0.41915 0.43200 0.45152 0.45447 0.45620 0.48593 0.50902 0.51369 0.52652 0.54363 0.56860 0.60522 0.62367 0.66520 0.68516 0.71852 0.73495 0.76907 0.77049 0.78242 0.78423 0.81065 0.83866 0.84339 0.85847 0.86752 0.87397 0.89896 0.91848 0.93824 0.96512 0.97307 0.98246 1.03746 1.05816 1.07036 1.07745 1.08489 1.10159 1.11374 1.12593 1.13224 1.15728 1.17702 1.18691 1.22997 1.25601 1.36841 1.66449 1.70657 1.73303 1.74514 13.46666 22.23958 22.47684 22.49922 22.51493 22.52692 22.55190 22.56669 22.65694 22.68773 22.78789 41.49318 41.52934 41.54515 41.56026 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 I O O O O C C C C C C C C C C H H H H H H H H H 0.170276 -0.221927 -0.290775 -0.288107 -0.192148 0.382989 0.160323 -0.413963 -0.566839 -0.704644 0.267216 0.366996 0.158606 -0.526435 -0.525021 0.246321 0.247062 0.271948 0.267558 0.227595 0.235650 0.239464 0.239811 0.248044 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 I O O O O C C C C C C C C C C 0.170276 -0.221927 -0.290775 -0.288107 -0.192148 0.382989 0.160323 0.079420 -0.294891 -0.704644 0.267216 0.366996 0.158606 0.204369 0.202298 0.00000 -2.72451348e+00 6.04735623e-02 1.95563371e-01 1.89073943e+02 -8.20078083e+00 1.82438147e+02 -2.93236944e-01 1.29849037e+00 7.02873781e+01 -7.3015 -0.0005 -0.0004 -0.0003 2.7855 8.1093 53.8253 65.1116 78.0619 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 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