Gaussian 09 GINC-KIMIK2026 CBGUSER 000270672 EM64L-G09RevD.01 16-Mar-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 221.5981999999999 0 1 AuxInfo=1/0/N:15,16,10,12,13,9,11,14,4,5,6,7,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:24ClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s3s5;s2s3s6;s4;s5;s6;s7;s9;s1s11s13;s10;s12s15;s3;s9;s10;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31508.inp" -scrdir="/scratch/" chk=000270672.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 000270672 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 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 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R26 1 2 3 3 3 4 4 4 5 5 6 6 7 9 9 10 10 11 11 12 12 13 13 15 15 16 14 8 7 8 17 5 6 9 7 10 8 11 12 13 18 15 19 14 20 16 21 14 22 16 23 24 1.721 1.2172 1.4099 1.4227 1.0242 1.4616 1.4109 1.4156 1.418 1.4122 1.4781 1.4089 1.4163 1.3873 1.0915 1.3873 1.0927 1.3874 1.0962 1.3862 1.088 1.4061 1.0918 1.4077 1.0884 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 5 5 6 4 4 7 4 4 8 3 3 5 2 2 3 4 4 13 5 5 15 6 6 14 7 7 16 9 9 14 1 1 11 10 10 16 12 12 15 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 17 17 6 9 9 7 10 10 8 11 11 5 12 12 3 6 6 13 18 18 15 19 19 14 20 20 16 21 21 14 22 22 11 13 13 16 23 23 15 24 24 123.5384 119.1101 117.3515 119.5166 121.9594 118.524 119.5698 122.482 117.9482 121.4266 120.8959 117.6775 119.8313 119.3184 120.8503 117.3368 126.5459 116.1173 120.9458 119.4539 119.6004 121.206 119.0707 119.7233 118.8139 119.5798 121.6063 119.4283 120.1913 120.3805 119.2388 120.787 119.9742 119.5344 118.884 121.5816 120.0818 120.3 119.6181 120.4853 119.9822 119.5324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 8 8 17 17 7 7 17 17 6 6 9 9 5 5 9 9 5 5 6 6 4 4 10 10 4 4 7 7 4 4 11 11 4 4 8 8 3 3 5 5 4 4 18 18 5 5 19 19 6 6 20 20 7 7 21 21 9 9 22 22 10 10 23 23 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 7 7 7 7 8 8 8 8 5 5 5 5 6 6 6 6 9 9 9 9 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 144 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= 6786 NPrTT= 34812 LenC2= 6141 LenP2D= 20987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.18D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01205 0.01323 0.01479 0.01578 0.01626 0.01698 0.01732 0.01801 0.01828 0.02022 0.02029 0.02036 0.02050 0.02083 0.02096 0.02117 0.02129 0.02136 0.02142 0.02185 0.02186 0.14857 0.16000 0.16000 0.16000 0.16000 0.16010 0.16022 0.16083 0.17672 0.22009 0.22462 0.22697 0.23639 0.24425 0.24642 0.24977 0.25001 0.25002 0.26833 0.28465 0.34120 0.34184 0.34562 0.34609 0.34690 0.34806 0.35009 0.35057 0.36925 0.38468 0.39600 0.40670 0.40975 0.42433 0.42700 0.43598 0.43775 0.43969 0.44355 0.45264 0.46486 0.46807 0.47466 0.49751 0.89160 RFO step: Lambda=-3.07421977D-06. 1 2 0.00105795 0.00000063 0.00000043 0.00000015 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 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.43840 2.39937 2.65177 2.64895 1.93699 2.78151 2.70668 2.69451 2.70492 2.68843 2.81062 2.67930 2.68258 2.65311 2.06677 2.65589 2.06807 2.64079 2.06774 2.65467 2.07259 2.67479 2.06746 2.68217 2.06846 2.06932 2.20380 2.07622 2.00316 2.08650 2.14561 2.05108 2.06791 2.16169 2.05359 2.12268 2.11760 2.04290 2.08434 2.08859 2.11026 2.10634 2.17570 2.00115 2.12049 2.10060 2.06209 2.12182 2.08860 2.07277 2.07780 2.06546 2.13992 2.09446 2.08743 2.10129 2.08176 2.10506 2.09637 2.09129 2.07425 2.11764 2.09221 2.09530 2.09567 2.09403 2.09137 2.09779 -0.00001 3.14158 3.14159 0.00000 3.14155 0.00003 -0.00004 -3.14157 0.00001 3.14159 -3.14158 0.00000 0.00001 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 -0.00001 3.14159 3.14159 0.00000 -3.14159 0.00001 0.00000 -3.14159 -3.14155 -0.00002 0.00005 3.14157 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 0.00017 -0.00038 0.00052 0.00036 -0.00016 0.00002 -0.00009 -0.00008 -0.00006 -0.00008 -0.00011 0.00016 -0.00013 0.00014 0.00003 -0.00007 0.00004 -0.00005 -0.00015 0.00002 -0.00008 -0.00018 -0.00013 -0.00008 -0.00004 -0.00001 -0.00033 0.00009 0.00024 0.00003 -0.00027 0.00024 0.00017 -0.00022 0.00005 -0.00004 -0.00009 0.00013 -0.00005 0.00004 0.00002 -0.00006 -0.00017 0.00024 -0.00012 -0.00004 0.00016 -0.00004 0.00000 0.00004 -0.00023 0.00010 0.00013 -0.00007 0.00007 0.00000 -0.00017 0.00009 0.00009 -0.00020 -0.00017 0.00037 -0.00001 -0.00002 0.00004 0.00005 -0.00003 -0.00002 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 0.00098 0.00037 0.00000 -0.00055 0.00003 0.00009 0.00003 -0.00008 0.00005 -0.00010 -0.00024 -0.00004 -0.00011 0.00007 -0.00004 0.00000 -0.00006 -0.00028 0.00000 -0.00002 -0.00004 -0.00029 -0.00007 -0.00022 -0.00002 -0.00003 -0.00003 0.00000 0.00003 0.00000 0.00006 -0.00006 0.00003 0.00008 -0.00011 -0.00025 0.00014 0.00011 -0.00013 0.00011 0.00002 -0.00006 -0.00032 0.00038 0.00005 0.00007 -0.00012 0.00007 0.00005 -0.00012 -0.00037 0.00001 0.00036 0.00004 0.00003 -0.00007 -0.00030 0.00010 0.00019 -0.00027 -0.00027 0.00054 0.00001 -0.00004 0.00003 -0.00003 -0.00003 0.00006 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 0.00037 -0.00046 0.00129 0.00114 -0.00039 -0.00003 -0.00026 -0.00015 -0.00012 -0.00014 -0.00018 0.00041 -0.00026 0.00031 0.00013 -0.00011 0.00015 0.00006 -0.00046 0.00012 -0.00020 -0.00023 -0.00036 -0.00004 -0.00010 -0.00001 -0.00123 0.00017 0.00106 -0.00007 -0.00103 0.00110 0.00061 -0.00090 0.00029 -0.00014 -0.00040 0.00055 -0.00002 0.00000 0.00003 -0.00021 -0.00065 0.00086 -0.00055 -0.00039 0.00094 -0.00022 -0.00006 0.00028 -0.00086 0.00039 0.00047 -0.00030 0.00031 -0.00001 -0.00062 0.00031 0.00031 -0.00073 -0.00061 0.00133 -0.00008 -0.00015 0.00023 0.00028 -0.00017 -0.00011 0.00003 0.00003 0.00002 0.00002 0.00013 -0.00009 0.00015 -0.00007 -0.00002 0.00000 -0.00003 -0.00001 -0.00004 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00014 0.00009 -0.00016 0.00007 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00135 -0.00009 0.00128 0.00060 -0.00036 0.00006 -0.00023 -0.00023 -0.00007 -0.00024 -0.00042 0.00037 -0.00037 0.00039 0.00009 -0.00011 0.00009 -0.00021 -0.00046 0.00010 -0.00024 -0.00053 -0.00043 -0.00025 -0.00013 -0.00004 -0.00126 0.00017 0.00109 -0.00007 -0.00097 0.00104 0.00064 -0.00082 0.00019 -0.00039 -0.00026 0.00066 -0.00015 0.00011 0.00004 -0.00026 -0.00097 0.00123 -0.00050 -0.00031 0.00082 -0.00015 -0.00002 0.00017 -0.00123 0.00040 0.00083 -0.00026 0.00035 -0.00008 -0.00092 0.00042 0.00050 -0.00100 -0.00088 0.00188 -0.00006 -0.00020 0.00026 0.00025 -0.00021 -0.00005 0.00003 0.00003 0.00002 0.00002 0.00013 -0.00009 0.00014 -0.00007 -0.00002 0.00000 -0.00003 -0.00001 -0.00004 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00014 0.00008 -0.00015 0.00007 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 3.43975 2.39928 2.65305 2.64955 1.93662 2.78156 2.70645 2.69429 2.70486 2.68819 2.81020 2.67967 2.68221 2.65350 2.06685 2.65578 2.06816 2.64058 2.06728 2.65477 2.07234 2.67426 2.06703 2.68192 2.06834 2.06928 2.20255 2.07639 2.00425 2.08643 2.14464 2.05212 2.06854 2.16087 2.05377 2.12229 2.11734 2.04356 2.08419 2.08870 2.11030 2.10608 2.17472 2.00238 2.11999 2.10028 2.06291 2.12166 2.08858 2.07294 2.07658 2.06586 2.14076 2.09420 2.08777 2.10121 2.08083 2.10548 2.09687 2.09030 2.07338 2.11951 2.09215 2.09510 2.09593 2.09428 2.09116 2.09774 0.00002 -3.14157 -3.14158 0.00002 -3.14150 -0.00006 0.00010 3.14154 -0.00001 -3.14159 3.14157 -0.00001 -0.00003 3.14158 3.14157 -0.00001 -3.14158 0.00001 0.00000 3.14159 0.00002 -3.14158 -3.14159 0.00000 3.14158 -0.00001 0.00000 -3.14159 3.14150 0.00006 -0.00011 -3.14154 0.00000 3.14159 -3.14158 0.00001 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00001 -3.14159 0.00000 -3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000524 0.000114 0.004552 0.001058 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.949717e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 3 4 4 4 5 5 6 6 7 9 9 10 10 11 11 12 12 13 13 15 15 16 14 8 7 8 17 5 6 9 7 10 8 11 12 13 18 15 19 14 20 16 21 14 22 16 23 24 1.8195 1.2697 1.4033 1.4018 1.025 1.4719 1.4323 1.4259 1.4314 1.4227 1.4873 1.4178 1.4196 1.404 1.0937 1.4054 1.0944 1.3974 1.0942 1.4048 1.0968 1.4154 1.0941 1.4193 1.0946 1.095 -DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 7 7 8 5 5 6 4 4 7 4 4 8 3 3 5 2 2 3 4 4 13 5 5 15 6 6 14 7 7 16 9 9 14 1 1 11 10 10 16 12 12 15 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 17 17 6 9 9 7 10 10 8 11 11 5 12 12 3 6 6 13 18 18 15 19 19 14 20 20 16 21 21 14 22 22 11 13 13 16 23 23 15 24 24 126.2686 118.9587 114.7726 119.5474 122.9344 117.5182 118.4823 123.8559 117.6618 121.6207 121.3296 117.0497 119.4236 119.6674 120.909 120.6846 124.6582 114.6572 121.4954 120.3553 118.1493 121.5711 119.6679 118.761 119.0493 118.342 122.6086 120.004 119.6007 120.3953 119.2758 120.6111 120.1131 119.8223 118.846 121.3316 119.8751 120.0519 120.0731 119.9791 119.8264 120.1945 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 8 8 17 17 7 7 17 17 6 6 9 9 5 5 9 9 5 5 6 6 4 4 10 10 4 4 7 7 4 4 11 11 4 4 8 8 3 3 5 5 4 4 18 18 5 5 19 19 6 6 20 20 7 7 21 21 9 9 22 22 10 10 23 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 7 7 7 7 8 8 8 8 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 16 16 16 5 12 5 12 2 6 2 6 7 10 7 10 8 11 8 11 13 18 13 18 3 12 3 12 15 19 15 19 2 3 2 3 14 20 14 20 16 21 16 21 14 22 14 22 16 23 16 23 1 13 1 13 15 24 15 24 1 11 1 11 12 24 12 -0.0006 -180.0006 -180.0002 -0.0001 -180.0022 0.0015 -0.0026 180.001 0.0004 -180.0 180.0006 0.0003 0.0005 180.0003 180.0003 0.0001 -180.0002 -0.0001 0.0 180.0002 -0.0004 -180.0004 -180.0 -0.0001 180.0003 0.0004 0.0 -180.0 180.0024 -0.0014 0.0026 -180.0012 -0.0001 180.0 -180.0003 -0.0002 180.0001 0.0 0.0001 180.0001 0.0 180.0 -180.0002 -0.0001 0.0001 180.0 180.0 -0.0001 180.0001 0.0001 0.0 -180.0 -0.0001 -180.0001 180.0 0.0 -180.0 0.0 -0.0001 -180.0001 0.0 -180.0 180.0001 -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|-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 0 221.5981999999999 AuxInfo=1/0/N:15,16,10,12,13,9,11,14,4,5,6,7,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:24ClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s3s5;s2s3s6;s4;s5;s6;s7;s9;s1s11s13;s10;s12s15;s3;s9;s10;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.377131 0.000000 6.417329 2.257488 0.000000 4.522930 3.659919 2.840967 0.000000 5.984298 4.115131 2.446911 1.461550 0.000000 3.994835 2.410149 2.461769 1.410886 2.481654 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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|V|V|V|V|V|V -100.71362 -18.74267 -14.04920 -10.01322 -9.97107 -9.96954 -9.94087 -9.93550 -9.93246 -9.93175 -9.92759 -9.92607 -9.92098 -9.92049 -9.91975 -9.91373 -9.19484 -7.02014 -7.00678 -7.00606 -0.98539 -0.88093 -0.84197 -0.80037 -0.78600 -0.72362 -0.71697 -0.69145 -0.66923 -0.61690 -0.58983 -0.57750 -0.55443 -0.51875 -0.51613 -0.47735 -0.46429 -0.44195 -0.42928 -0.41986 -0.41191 -0.41041 -0.40194 -0.39711 -0.37075 -0.36755 -0.35531 -0.35426 -0.34713 -0.32361 -0.31847 -0.31609 -0.28774 -0.27880 -0.26049 -0.25202 -0.22227 -0.22120 -0.20062 -0.08625 -0.07892 -0.04628 -0.01889 0.01543 0.01698 0.05625 0.07576 0.08002 0.09357 0.11947 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3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74381 1.22405 0.97438 1.00982 1.08841 0.92309 1.78303 1.80373 1.80223 0.22826 0.22677 0.22757 0.68001 0.94130 0.91460 0.51589 0.94734 0.96001 1.13241 0.85926 0.96787 0.84317 1.27501 1.10838 1.03414 0.39784 0.23533 0.36772 1.15918 0.83104 0.82466 0.77360 0.97783 0.98022 1.15241 0.14030 0.15759 0.47250 1.17431 0.81373 0.75355 0.43590 0.92146 0.92967 0.77345 -0.14550 -0.20510 0.21057 1.17424 0.81379 0.74850 0.43695 0.91316 0.91803 0.81628 -0.14580 -0.15856 0.22536 1.17427 0.81377 0.75036 0.47363 0.92796 0.90784 0.80321 -0.09075 -0.11919 0.23473 1.17435 0.81386 0.76211 0.34231 0.92669 0.85958 0.79883 -0.09055 -0.05058 0.19028 1.17445 0.81387 0.79070 0.19555 0.84428 0.92184 0.76091 0.20316 0.12543 0.16342 1.17433 0.81398 0.75120 0.54011 0.93092 0.93873 0.76558 0.07135 0.13803 0.23660 1.17433 0.81398 0.75106 0.54594 0.93718 0.93464 0.76161 0.05961 0.14132 0.24007 1.17433 0.81393 0.74927 0.57170 0.92746 0.94863 0.75628 0.08900 0.09692 0.19990 1.17430 0.81409 0.74742 0.52658 0.90617 0.94457 0.79744 0.06808 0.16252 0.25826 1.17436 0.81401 0.75301 0.52431 0.93428 0.93027 0.76189 0.03917 0.07321 0.22159 1.17435 0.81395 0.75149 0.62861 0.79936 0.97019 0.83556 -0.06316 0.00808 0.25456 1.17434 0.81410 0.75020 0.53186 0.92707 0.93320 0.77294 0.04727 0.09013 0.24534 1.17439 0.81411 0.75658 0.53102 0.94856 0.91952 0.74984 0.13033 -0.04235 0.23431 0.48823 0.18280 0.51882 0.25242 0.52009 0.26227 0.50453 0.20040 0.51773 0.24556 0.51292 0.22933 0.51848 0.24647 0.51742 0.24821 -3.7078 -2.8304 0.0000 4.6646 -92.9052 -95.6043 -102.9054 -7.8867 0.0005 -0.0013 4.2331 1.5340 -5.7671 -7.8867 0.0005 -0.0013 -164.5801 -35.8873 0.0003 -59.6308 11.1459 -0.0006 -23.4414 11.1116 0.0021 0.0036 -4259.9119 -1334.8105 -110.2657 88.0604 -0.0191 -32.3690 0.0291 -0.0200 0.0409 -864.8396 -801.5856 -249.5834 0.0011 -0.0003 22.1462 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.5981999999999 AuxInfo=1/0/N:15,16,10,12,13,9,11,14,4,5,6,7,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:24ClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s3s5;s2s3s6;s4;s5;s6;s7;s9;s1s11s13;s10;s12s15;s3;s9;s10;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.434161 0.000000 6.497961 2.322410 0.000000 4.660528 3.726859 2.823593 0.000000 6.132054 4.206216 2.447752 1.471911 0.000000 4.109248 2.443780 2.432412 1.432313 2.509456 0.000000 6.907484 3.638201 1.403257 2.494967 1.431384 2.860882 0.000000 5.262749 1.269693 1.401767 2.549008 2.938002 1.487316 2.502273 0.000000 4.101563 4.886832 4.248167 1.425874 2.545925 2.443736 3.822264 3.827316 0.000000 7.045075 5.624771 3.727873 2.554147 1.422658 3.836454 2.442046 4.358282 3.039736 0.000000 2.791511 2.862476 3.717023 2.484669 3.819847 1.417823 4.278113 2.477961 2.828828 5.036149 0.000000 8.318164 4.758990 2.440537 3.808241 2.480225 4.279751 1.419559 3.768535 5.022982 2.821361 5.696349 0.000000 2.792701 5.111150 5.088437 2.468992 3.830961 2.822068 4.963027 4.308368 1.403967 4.443267 2.452225 6.263325 0.000000 1.819521 4.259118 4.858530 2.841118 4.312540 2.426356 5.128961 3.764524 2.432725 5.260183 1.397448 6.529028 1.415438 0.000000 8.420666 6.402279 4.227122 3.837531 2.468373 4.976502 2.823882 5.184720 4.444591 1.405438 6.275769 2.445528 5.847653 6.621032 0.000000 8.985096 6.037805 3.723787 4.328195 2.857330 5.154218 2.446020 4.945773 5.271720 2.444802 6.552700 1.404793 6.632364 7.165977 1.419345 0.000000 7.311985 2.484441 1.025010 3.848492 3.371831 3.349688 2.100623 2.054193 5.272678 4.539578 4.521841 2.623859 6.080769 5.753203 4.804726 4.021760 0.000000 4.941105 5.865204 4.920897 2.192132 2.794085 3.445771 4.209762 4.731867 1.093686 2.734495 3.922144 5.202476 2.148506 3.414469 4.089087 5.154506 5.935846 0.000000 6.828541 6.294305 4.622614 2.797551 2.182402 4.215803 3.439990 5.030094 2.727920 1.094375 5.207778 3.915577 4.079667 5.135937 2.157087 3.429407 5.506423 2.060246 0.000000 2.965634 2.497360 4.025621 3.460353 4.672469 2.163441 4.873211 2.638545 3.922590 5.974250 1.094198 6.258152 3.457671 2.190473 7.139930 7.260308 4.643934 5.016081 6.236178 0.000000 8.998614 4.834042 2.669127 4.675167 3.468642 4.893548 2.180858 4.070783 5.974676 3.918104 6.277940 1.096767 7.143729 7.256133 3.443242 2.176109 2.409428 6.240688 5.012342 6.686466 0.000000 2.914967 6.180117 6.160124 3.460745 4.718706 3.916077 5.945377 5.402119 2.175401 5.105070 3.438209 7.190508 1.094052 2.180428 6.499899 7.425507 7.160323 2.477139 4.536465 4.360094 8.117769 0.000000 9.174145 7.485466 5.321706 4.722546 3.456169 5.955941 3.918465 6.257726 5.101410 2.171209 7.199577 3.436724 6.494132 7.409847 1.094584 2.183959 5.883496 4.539593 2.480182 8.112364 4.347941 7.013702 0.000000 10.079176 6.926872 4.606268 5.423136 3.952367 6.218073 3.438207 5.904261 6.346911 3.437658 7.624460 2.168587 7.716711 8.260272 2.185637 1.095037 4.727686 6.171134 4.331995 8.299372 2.504363 8.488815 2.518580 0.000000 1.0476268 0.2844002 0.2236781 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= 177 177 178 178 178 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 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= 6786 NPrTT= 34812 LenC2= 6128 LenP2D= 20878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.48D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 176 177 177 177 177 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1089.07571234335 -1089.02508060800 0.050631735347 -1089.24130820860 -0.216227600600 -1089.24891692151 -0.007608712917 -1089.34398914665 -0.095072225131 -1089.34823872742 -0.004249580777 -1089.34913495232 -0.000896224895 -1089.34927467008 -0.000139717759 -1089.34928935158 -0.000014681504 -1089.34919433722 0.000095014363 -1089.34919444000 -0.000000102786 -1089.34919452254 -0.000000082539 -1089.34919481771 -0.000000295169 -1089.34919484164 -0.000000023926 -1089.34919484270 -0.000000001063 -1089.34919484293 -0.000000000234 -1089.34919484297 -0.000000000037 -1089.34919484298 -0.000000000008 -1089.34919484 18 1.085680673488e+03 -4.715778649271e+03 1.461816396026e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 939524096 MDV= 794553013 LenX= 794553013 LenY= 794518716 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.45876858e+00 -1.11355237e+00 -2.78358608e-07 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.046869220 -0.000969376 0.000000492 0.043132946 0.062771983 -0.000002713 0.003062892 -0.023734483 0.000000397 -0.008808032 -0.003931519 0.000000284 0.003079495 -0.002160875 -0.000000129 0.001092550 0.006649668 -0.000002380 -0.001375792 0.015469473 -0.000002324 -0.046220057 -0.038079839 0.000003539 -0.007296750 -0.004594321 0.000000392 0.007374796 -0.005299375 0.000001411 -0.000448059 0.009202160 -0.000000153 0.006767289 0.006030406 -0.000000396 0.003194506 -0.007334597 0.000000827 -0.025162969 0.000136718 -0.000000339 -0.008561167 -0.007872909 0.000000326 -0.013034224 -0.004107871 0.000000364 0.003805661 0.000615934 0.000001447 0.002031546 -0.001724843 -0.000000284 -0.001923191 -0.001283972 0.000000308 -0.001918681 -0.000625236 -0.000000287 -0.001702909 0.005368232 -0.000000889 0.001055383 -0.001240512 0.000000063 -0.002095090 -0.003812879 -0.000000394 -0.002919363 0.000528031 0.000000437 0.062771983 0.013938304 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1089.36060529380 -1089.36063480835 -0.000029514542 -1089.36061569269 0.000019115661 -1089.36066745932 -0.000051766631 -1089.36066968301 -0.000002223688 -1089.36066980712 -0.000000124118 -1089.36066984726 -0.000000040135 -1089.36066984796 -0.000000000698 -1089.36066984822 -0.000000000260 -1089.36066984826 -0.000000000047 -1089.36066984824 0.000000000023 -1089.36066985 11 1.084956055730e+03 -4.688619578772e+03 1.448633135848e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 939524096 MDV= 794553013 LenX= 794553013 LenY= 794518716 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= 17020 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 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 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-0.39554 -1.72528 -1.82129 -2.45497 0.36281 -0.66876 -0.00007 0.38620 -0.19180 -0.00005 -0.60558 -0.18596 0.11982 0.31301 0.00007 -0.03613 0.45272 -0.06195 0.45114 0.07025 -1.30179 -0.28551 0.00026 0.53072 -0.18279 0.45597 -0.16183 0.01364 0.60404 -1.26801 -1.57212 0.50388 1.27140 -2.32844 1.66671 0.07818 0.14090 -0.57049 -1.82195 -2.09009 0.84147 -1.31643 -0.18090 0.00000 0.00050 -0.00109 -0.03838 -0.07774 0.05624 0.07130 -0.03594 -0.05272 0.01218 -0.03346 -0.01795 0.01017 -0.01501 -0.08821 -0.03437 -0.02190 -0.05881 -0.02382 -0.00780 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22402 0.97468 1.01019 1.08960 0.92708 1.78161 1.80347 1.80239 0.22892 0.22713 0.22785 0.65468 0.93380 0.91319 0.55732 0.96555 0.97707 1.13252 0.85918 0.97206 0.86523 1.24964 1.08713 1.03838 0.40440 0.26295 0.38477 1.15915 0.83106 0.82535 0.76263 0.98415 0.98855 1.14902 0.12467 0.15026 0.46371 1.17434 0.81376 0.75176 0.46211 0.91318 0.92133 0.77046 -0.15313 -0.19750 0.21240 1.17427 0.81382 0.74746 0.46050 0.90687 0.91127 0.81069 -0.15446 -0.15495 0.22609 1.17432 0.81380 0.74936 0.49778 0.92066 0.90069 0.79640 -0.08839 -0.12452 0.23990 1.17435 0.81388 0.76171 0.34706 0.92228 0.85721 0.80181 -0.09614 -0.04847 0.19181 1.17449 0.81393 0.78740 0.22874 0.84128 0.90872 0.75328 0.21641 0.11625 0.17417 1.17435 0.81400 0.75080 0.55324 0.91971 0.93599 0.76428 0.07694 0.14086 0.24117 1.17436 0.81401 0.75074 0.56085 0.92731 0.93227 0.75789 0.05900 0.14189 0.24243 1.17435 0.81394 0.75147 0.57768 0.91990 0.95310 0.74921 0.08362 0.09346 0.20061 1.17432 0.81410 0.74673 0.54163 0.90013 0.93855 0.79426 0.06284 0.15573 0.25971 1.17439 0.81404 0.75440 0.53317 0.92521 0.92915 0.75730 0.03620 0.07081 0.22599 1.17448 0.81396 0.74708 0.67368 0.75579 0.95873 0.82418 -0.04984 -0.02587 0.25274 1.17438 0.81413 0.75095 0.54075 0.91869 0.92827 0.76661 0.04415 0.08692 0.24781 1.17442 0.81413 0.75655 0.54322 0.94438 0.91074 0.74550 0.12837 -0.03310 0.23693 0.48813 0.17846 0.51697 0.25283 0.51823 0.26038 0.50362 0.19509 0.51383 0.25370 0.51116 0.23073 0.51521 0.25167 0.51501 0.25057 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 Cl O N C C C C C C C C C C C C C H H H H H H H H -0.042396 -0.256248 -0.438550 0.331290 0.258440 0.120006 0.274496 -0.014662 -0.371330 -0.360738 -0.317333 -0.388006 -0.220658 -0.124931 -0.272656 -0.221138 0.333416 0.230201 0.221392 0.301293 0.232463 0.258105 0.233117 0.234428 0.00000 -1.77057138e+00 -1.21680249e+00 8.62487039e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5003 -3.0928 0.0002 5.4606 -94.4891 -96.0684 -103.4999 -8.1246 0.0008 -0.0004 3.5300 1.9507 -5.4807 -8.1246 0.0008 -0.0004 -185.9471 -42.2178 0.0008 -63.0848 9.6346 -0.0007 -25.5359 10.7990 0.0054 0.0029 -4453.2884 -1355.2543 -111.4906 83.7247 -0.0127 -45.5682 0.0422 -0.0162 0.0443 -891.0585 -833.5733 -252.9690 0.0042 0.0032 18.2687 0 -1089.3606698 3.925E-9 2.31E-4 2.6244723,1.4503077,-4.07478,-6.0404304,0.0005647,-0.0002821 C01 [X(C13H8Cl1N1O1)] -1.7705714 -1.2168025 0.0000862 @ 0.000174480 0.000007260 -0.000000039 -0.000136662 -0.000360795 0.000003335 -0.000202073 0.000998105 0.000002138 0.000382971 0.000042943 0.000000081 -0.000127522 0.000114929 -0.000000202 -0.000157253 0.000118441 0.000002543 -0.000351023 -0.000632651 0.000000455 0.000383957 -0.000142218 -0.000008184 -0.000266126 -0.000070144 -0.000000255 0.000029778 -0.000000650 0.000000133 0.000564310 0.000293730 0.000000273 0.000087955 0.000181988 0.000000171 0.000557583 -0.000096209 0.000000015 -0.000853610 -0.000150629 -0.000000140 -0.000052351 0.000057238 -0.000000127 0.000102441 -0.000106549 -0.000000091 0.000007095 -0.000178579 -0.000000243 -0.000100756 0.000018138 0.000000081 0.000035550 -0.000022716 -0.000000032 -0.000078163 -0.000124802 -0.000000035 0.000010885 -0.000088345 0.000000035 -0.000070704 0.000112583 0.000000038 0.000047845 0.000022641 0.000000092 0.000011395 0.000006293 -0.000000041 221.5981999999999 AuxInfo=1/0/N:15,16,10,12,13,9,11,14,4,5,6,7,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:24ClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s3s5;s2s3s6;s4;s5;s6;s7;s9;s1s11s13;s10;s12s15;s3;s9;s10;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000270672 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C13H8ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 221.5981999999999 0 1 AuxInfo=1/0/N:15,16,10,12,13,9,11,14,4,5,6,7,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:24ClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s3s5;s2s3s6;s4;s5;s6;s7;s9;s1s11s13;s10;s12s15;s3;s9;s10;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21162.inp" -scrdir="/scratch/" chk=000270672-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 000270672 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 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 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000965 0.000227 0.004740 0.001519 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.789810e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1065.6697107531 184 428 184 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 221.5981999999999 AuxInfo=1/0/N:15,16,10,12,13,9,11,14,4,5,6,7,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:24ClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s3s5;s2s3s6;s4;s5;s6;s7;s9;s1s11s13;s10;s12s15;s3;s9;s10;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.434161 0.000000 6.497961 2.322410 0.000000 4.660528 3.726859 2.823592 0.000000 6.132054 4.206215 2.447751 1.471910 0.000000 4.109249 2.443780 2.432411 1.432314 2.509456 0.000000 6.907484 3.638202 1.403257 2.494967 1.431383 2.860882 0.000000 5.262749 1.269693 1.401766 2.549008 2.938001 1.487316 2.502273 0.000000 4.101563 4.886833 4.248167 1.425874 2.545925 2.443736 3.822264 3.827316 0.000000 7.045075 5.624771 3.727873 2.554147 1.422658 3.836455 2.442046 4.358282 3.039736 0.000000 2.791511 2.862476 3.717022 2.484669 3.819846 1.417823 4.278113 2.477961 2.828828 5.036149 0.000000 8.318164 4.758990 2.440537 3.808240 2.480224 4.279751 1.419558 3.768534 5.022982 2.821361 5.696348 0.000000 2.792701 5.111151 5.088437 2.468993 3.830962 2.822069 4.963027 4.308369 1.403967 4.443267 2.452226 6.263325 0.000000 1.819521 4.259118 4.858529 2.841118 4.312540 2.426356 5.128960 3.764524 2.432725 5.260183 1.397448 6.529027 1.415438 0.000000 8.420666 6.402279 4.227122 3.837531 2.468374 4.976503 2.823882 5.184721 4.444591 1.405438 6.275769 2.445528 5.847654 6.621032 0.000000 8.985096 6.037805 3.723787 4.328194 2.857330 5.154218 2.446020 4.945773 5.271719 2.444802 6.552699 1.404793 6.632363 7.165977 1.419344 0.000000 7.311985 2.484441 1.025011 3.848492 3.371831 3.349688 2.100624 2.054192 5.272678 4.539579 4.521841 2.623860 6.080770 5.753203 4.804727 4.021760 0.000000 4.941105 5.865204 4.920896 2.192132 2.794085 3.445771 4.209761 4.731867 1.093685 2.734495 3.922144 5.202475 2.148505 3.414468 4.089087 5.154506 5.935846 0.000000 6.828541 6.294305 4.622614 2.797551 2.182402 4.215803 3.439990 5.030094 2.727920 1.094375 5.207778 3.915577 4.079667 5.135937 2.157087 3.429406 5.506424 2.060246 0.000000 2.965633 2.497360 4.025621 3.460354 4.672469 2.163441 4.873212 2.638546 3.922591 5.974250 1.094198 6.258152 3.457672 2.190473 7.139930 7.260308 4.643934 5.016081 6.236178 0.000000 8.998613 4.834042 2.669127 4.675166 3.468642 4.893547 2.180857 4.070783 5.974675 3.918103 6.277940 1.096767 7.143728 7.256132 3.443241 2.176108 2.409428 6.240687 5.012342 6.686466 0.000000 2.914967 6.180117 6.160123 3.460745 4.718706 3.916077 5.945377 5.402119 2.175401 5.105070 3.438210 7.190508 1.094051 2.180428 6.499900 7.425507 7.160323 2.477139 4.536465 4.360094 8.117769 0.000000 9.174145 7.485466 5.321706 4.722546 3.456169 5.955941 3.918464 6.257726 5.101410 2.171209 7.199578 3.436723 6.494132 7.409847 1.094583 2.183959 5.883496 4.539593 2.480182 8.112365 4.347940 7.013702 0.000000 10.079176 6.926872 4.606268 5.423136 3.952367 6.218074 3.438207 5.904261 6.346911 3.437658 7.624460 2.168588 7.716712 8.260272 2.185637 1.095038 4.727686 6.171134 4.331995 8.299373 2.504363 8.488816 2.518580 0.000000 C13H8ClNO 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 0 221.5981999999999 AuxInfo=1/0/N:15,16,10,12,13,9,11,14,4,5,6,7,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:24ClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s3s5;s2s3s6;s4;s5;s6;s7;s9;s1s11s13;s10;s12s15;s3;s9;s10;s11;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.0476267 0.2844002 0.2236781 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= 6786 NPrTT= 34812 LenC2= 6128 LenP2D= 20878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.48D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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. 1 Closed 1 0 1 -1089.09993915948 -1088.97655745534 0.123381704140 -1089.24695223135 -0.270394776011 -1089.26071115775 -0.013758926397 -1089.35182960448 -0.091118446735 -1089.35924016422 -0.007410559733 -1089.36055052305 -0.001310358832 -1089.36068641056 -0.000135887509 -1089.36071510410 -0.000028693548 -1089.36066562115 0.000049482956 -1089.36066501302 0.000000608129 -1089.36066597739 -0.000000964373 -1089.36066609689 -0.000000119503 -1089.36066616719 -0.000000070294 -1089.36066617050 -0.000000003314 -1089.36066617095 -0.000000000443 -1089.36066617096 -0.000000000019 -1089.36066617098 -0.000000000014 -1089.36066617 18 1.084956002784e+03 -4.688619373156e+03 1.448632993448e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137104. IVT= 122674 IEndB= 122674 NGot= 402653184 MDV= 257681801 LenX= 257681801 LenY= 257647504 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= 17020 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= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148021756. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.83D-15 1.33D-09 XBig12= 7.83D+02 1.85D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.83D-15 1.33D-09 XBig12= 1.14D+02 1.70D+00. 72 vectors produced by pass 2 Test12= 9.83D-15 1.33D-09 XBig12= 9.86D-01 1.70D-01. 72 vectors produced by pass 3 Test12= 9.83D-15 1.33D-09 XBig12= 1.55D-03 5.83D-03. 64 vectors produced by pass 4 Test12= 9.83D-15 1.33D-09 XBig12= 2.91D-07 4.17D-05. 17 vectors produced by pass 5 Test12= 9.83D-15 1.33D-09 XBig12= 3.89D-11 5.92D-07. 2 vectors produced by pass 6 Test12= 9.83D-15 1.33D-09 XBig12= 4.78D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 371 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.443 10.171 171.852 0.001 -0.008 59.200 538.838 43.833 405.109 0.001 -0.022 88.044 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1211.400S 2018-03-16T18:01:55.000+01:00 -100.70997 -18.74345 -14.05920 -10.01638 -9.97915 -9.97720 -9.94865 -9.94136 -9.94126 -9.93747 -9.93363 -9.93023 -9.92881 -9.92845 -9.92738 -9.92214 -9.18897 -7.01479 -7.00104 -7.00056 -0.96109 -0.88612 -0.82447 -0.79487 -0.77781 -0.72275 -0.71506 -0.69611 -0.67177 -0.61710 -0.59260 -0.58385 -0.55445 -0.52057 -0.51684 -0.48015 -0.46268 -0.44139 -0.42820 -0.41760 -0.41104 -0.41033 -0.40090 -0.39920 -0.36929 -0.36087 -0.35416 -0.34968 -0.34789 -0.32580 -0.32081 -0.30972 -0.28753 -0.27527 -0.26156 -0.25032 -0.22571 -0.21851 -0.20532 -0.09183 -0.08406 -0.05316 -0.02540 -0.02049 0.00782 0.05281 0.06669 0.07646 0.08743 0.11424 0.11959 0.12678 0.13233 0.14113 0.15198 0.15628 0.17177 0.18439 0.18708 0.19482 0.20402 0.22884 0.23450 0.23585 0.24970 0.25620 0.26523 0.26808 0.27533 0.28094 0.28489 0.30094 0.30349 0.31518 0.32156 0.32426 0.34420 0.34843 0.35353 0.35445 0.36345 0.36666 0.37174 0.37404 0.38346 0.39134 0.39232 0.40946 0.41652 0.41706 0.43634 0.44583 0.45216 0.46034 0.48122 0.50000 0.50255 0.51780 0.52569 0.53505 0.53840 0.58246 0.59234 0.60127 0.60930 0.63166 0.63983 0.64894 0.65596 0.67528 0.68535 0.69210 0.74765 0.77158 0.78518 0.79294 0.81904 0.82005 0.85114 0.85939 0.87934 0.92042 0.92709 0.94760 0.96528 0.97339 0.98572 1.00415 1.02333 1.06288 1.10694 1.10778 1.12296 1.14624 1.15481 1.17726 1.21589 1.24844 1.27968 1.36740 1.40834 1.43440 1.48157 1.71122 5.86887 5.90178 5.90448 8.81199 22.22164 22.42088 22.48375 22.54222 22.55636 22.56976 22.60125 22.65139 22.65914 22.69386 22.72533 22.75498 22.78299 31.48888 41.56601 217.71512 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 Cl O N C C C C C C C C C C C C C H H H H H H H H -0.042410 -0.256249 -0.438529 0.331160 0.258486 0.119898 0.274645 -0.014629 -0.371231 -0.360779 -0.317256 -0.388073 -0.220698 -0.124946 -0.272652 -0.221134 0.333409 0.230182 0.221406 0.301273 0.232469 0.258119 0.233114 0.234423 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 16 Cl O N C C C C C C C C C C C C C -0.042410 -0.256249 -0.105119 0.331160 0.258486 0.119898 0.274645 -0.014629 -0.141048 -0.139373 -0.015983 -0.155604 0.037421 -0.124946 -0.039538 0.013289 0.00000 -1.72284804e+00 -1.28356576e+00 8.66073709e-05 2.75442834e+02 1.01705394e+01 1.71852339e+02 1.14015280e-03 -7.69541072e-03 5.91996668e+01 -5.2169 -2.2923 0.0020 0.0030 0.0032 5.4390 58.4131 85.9854 146.5875 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 58.4096 85.9833 146.5875 152.0754 163.1673 251.3337 262.0539 323.6343 330.9833 339.6489 422.2397 430.3228 459.2111 488.9802 498.9879 511.2823 566.5062 596.2647 636.6354 658.6458 668.0046 715.6271 717.1988 744.1855 769.2966 786.6821 821.4213 832.1947 864.6071 880.3795 934.3173 943.2357 963.0336 982.6153 991.4033 1043.6239 1073.1121 1098.9497 1124.6351 1155.2454 1179.0010 1238.8555 1254.7189 1270.8913 1285.7791 1317.9283 1381.0821 1384.1948 1409.5902 1412.0968 1453.3180 1477.4274 1501.7192 1553.1244 1595.0888 1605.3954 1621.0477 1630.2674 3124.7247 3140.8768 3150.7849 3156.4379 3167.2615 3171.9249 3174.9021 3511.4111 7.3612 4.5121 5.8059 10.2506 5.7834 9.1872 4.8763 4.6195 8.6768 6.7290 3.1668 7.6080 3.8415 8.2650 7.2742 3.1328 3.3925 5.8068 6.9137 2.4825 7.1576 6.0198 1.7364 2.8120 1.4093 2.8563 7.1695 1.6468 1.6584 4.7639 1.4392 1.3981 1.3617 1.3290 7.4977 2.0757 1.8509 5.4554 1.9416 1.3775 1.0764 1.5467 1.5726 2.0164 3.8000 2.0127 3.5495 6.3829 2.5553 5.3805 2.4345 3.2984 3.0335 7.4575 6.5347 7.1078 7.0691 5.1193 1.0882 1.0873 1.0903 1.0910 1.0927 1.0998 1.0972 1.0764 0.0148 0.0197 0.0735 0.1397 0.0907 0.3419 0.1973 0.2851 0.5600 0.4574 0.3327 0.8301 0.4773 1.1643 1.0671 0.4825 0.6415 1.2164 1.6510 0.6345 1.8818 1.8164 0.5262 0.9176 0.4914 1.0415 2.8502 0.6719 0.7304 2.1755 0.7402 0.7329 0.7441 0.7560 4.3419 1.3320 1.2558 3.8818 1.4468 1.0831 0.8815 1.3987 1.4587 1.9189 3.7014 2.0597 3.9889 7.2055 2.9914 6.3212 3.0296 4.2420 4.0306 10.5988 9.7959 10.7932 10.9448 8.0164 6.2602 6.3198 6.3771 6.4045 6.4584 6.5193 6.5161 7.8199 0.2850 2.0772 0.0026 0.3204 0.0797 0.0089 4.1947 0.4918 8.0946 0.5210 6.7699 3.9788 8.4940 31.8052 0.7175 0.4444 5.3687 9.8148 0.9068 20.2988 15.2652 2.5973 1.9268 6.2364 185.8346 0.0021 40.5671 28.6747 6.0120 0.3377 14.7030 0.8946 1.3797 0.1309 6.4472 2.3450 4.5695 15.3598 10.4054 2.9981 0.9081 17.4749 45.5222 2.6794 51.9368 28.2782 31.5548 58.4834 7.1656 0.1942 74.7483 35.6528 23.2270 23.4351 16.6860 83.8255 15.2006 343.0555 7.4818 2.7452 8.6892 12.8363 3.2740 15.7781 18.7101 37.2694 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.26 0.00 0.00 -0.15 0.00 0.00 -0.01 0.00 0.00 -0.20 0.00 0.00 -0.11 0.00 0.00 -0.13 0.00 0.00 0.03 0.00 0.00 -0.10 0.00 0.00 -0.28 0.00 0.00 -0.09 0.00 0.00 -0.04 0.00 0.00 0.23 0.00 0.00 -0.19 0.00 0.00 -0.03 0.00 0.00 0.10 0.00 0.00 0.27 0.00 0.00 0.05 0.00 0.00 -0.38 0.00 0.00 -0.20 0.00 0.00 0.04 0.00 0.00 0.36 0.00 0.00 -0.22 0.00 0.00 0.13 0.00 0.00 0.43 0.00 0.00 0.02 0.00 0.00 0.20 0.00 0.00 -0.18 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 0.00 -0.16 0.00 0.00 0.23 0.00 0.00 0.07 0.00 0.00 -0.19 0.00 0.00 -0.17 0.00 0.00 -0.02 0.00 0.00 0.23 0.00 0.00 -0.01 0.00 0.00 -0.25 0.00 0.00 -0.28 0.00 0.00 0.42 0.00 0.00 0.15 0.00 0.00 -0.35 0.00 0.00 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