Gaussian 09 GINC-KIMIK2019 CBGUSER 000274212 EM64L-G09RevD.01 12-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 235.60489999999987 0 1 AuxInfo=1/0/N:13,12,14,10,11,8,7,16,17,15,5,9,6,1,3,4,2/E:(8,9)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.3,11.3,12.3,13.3,15.1,16.1/rA:26ClON1N1C3C3C3C3C3C3C3C3CC3C3C2C2HHHHHHHHH/rB:;;;;s2s5;s5;s6;s1s7;s5;s8s9;s10;s2;s12;s14;s3s15;s4s15;s7;s8;s10;s11;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1573.inp" -scrdir="/scratch/" chk=000274212.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 000274212 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 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 1.0078250 3 0 2 2 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 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 2 3 4 5 5 5 6 7 7 8 8 9 10 10 11 12 12 13 13 13 14 14 15 15 9 6 13 16 17 6 7 10 8 9 18 11 19 11 12 20 21 14 22 23 24 25 15 26 16 17 1.7208 1.3735 1.4504 1.1559 1.156 1.4252 1.4027 1.4607 1.4021 1.3965 1.0942 1.3952 1.0868 1.3981 1.3485 1.101 1.092 1.4522 1.095 1.0939 1.0989 1.0939 1.3566 1.0999 1.4334 1.4321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 2 2 5 5 5 9 6 6 11 1 1 7 5 5 12 8 8 9 10 10 14 2 2 2 23 23 24 12 12 15 14 14 16 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 13 7 10 10 5 8 8 9 18 18 11 19 19 7 11 11 12 20 20 9 21 21 14 22 22 23 24 25 24 25 25 15 26 26 16 17 17 118.2776 117.619 119.5921 122.7889 113.3013 124.7191 121.9796 120.0086 120.0641 119.9273 119.2082 121.2331 119.5586 119.0191 119.0416 121.9392 124.847 114.4388 120.7143 119.2454 120.3719 120.3827 121.7865 121.3713 116.8422 110.3332 101.5119 110.333 110.9672 112.2354 110.9673 124.1346 116.7 119.1653 121.0993 123.585 115.3157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 3 4 3 4 16 17 16 17 15 15 15 15 24 1 24 1 -1 -1 -2 -2 179.622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.663 179.9992 180.0005 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 13 13 6 6 6 7 7 10 10 6 6 10 10 6 6 7 7 2 2 5 5 5 5 18 18 6 6 19 19 1 1 7 7 5 5 20 20 10 10 22 22 12 12 26 26 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 6 6 13 13 13 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 5 8 23 24 25 2 8 2 8 9 18 9 18 12 20 12 20 11 19 11 19 1 11 1 11 9 21 9 21 8 21 8 21 14 22 14 22 15 26 15 26 16 17 16 17 179.9968 -0.0027 -62.295 179.9999 62.2948 -179.9997 -0.0001 -0.0004 179.9992 0.0002 -179.9997 -179.9991 0.001 179.9893 -0.0101 -0.0114 179.9892 179.9995 -0.0004 -0.0001 -179.9999 179.9997 0.0 -0.0004 179.9998 0.0002 -179.9994 -180.0 0.0004 -179.9999 -0.0002 -0.0002 179.9995 179.9997 -0.0006 -0.0009 179.9988 179.9959 -0.0041 -0.0038 179.9962 -179.9997 0.0001 0.0002 -180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 122 156 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 26 26 26 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= 7750 NPrTT= 39723 LenC2= 6621 LenP2D= 21674. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.81D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01025 0.01285 0.01398 0.01647 0.01664 0.01721 0.01882 0.01960 0.02026 0.02041 0.02047 0.02089 0.02093 0.02103 0.02109 0.02124 0.02126 0.02137 0.02663 0.02663 0.02770 0.07331 0.07724 0.09908 0.10634 0.13342 0.15306 0.16000 0.16000 0.16000 0.16007 0.16013 0.16091 0.16656 0.16696 0.21854 0.22065 0.22344 0.22398 0.24159 0.24627 0.24972 0.25055 0.25241 0.25692 0.28259 0.28659 0.33613 0.33693 0.33829 0.34234 0.34346 0.34366 0.34405 0.34589 0.35224 0.36960 0.37377 0.38740 0.40490 0.40762 0.41791 0.42503 0.43945 0.45633 0.46032 0.46910 0.52430 0.53583 0.55601 1.04932 1.30468 RFO step: Lambda=-3.76288142D-07. 1 2 0.00062346 0.00000020 0.00000018 0.00000005 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 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 3.44053 2.63779 2.77469 2.26275 2.26261 2.72001 2.69415 2.75461 2.67399 2.64574 2.06597 2.66521 2.06511 2.66516 2.61360 2.07399 2.06648 2.71375 2.07374 2.09044 2.07699 2.09047 2.63664 2.07534 2.71302 2.71760 2.06631 2.05893 2.08043 2.14382 2.01932 2.15592 2.10795 2.09966 2.09655 2.08697 2.09698 2.11194 2.07426 2.08388 2.07585 2.12345 2.21275 2.00847 2.06196 2.07940 2.10241 2.10138 2.11960 2.11420 2.04938 1.93845 1.83134 1.93845 1.91648 1.92098 1.91629 2.18469 2.05656 2.04193 2.11195 2.12293 2.04830 3.13593 3.12472 3.14160 3.14150 -3.13988 0.00122 -1.07301 3.14047 1.07098 3.14122 0.00010 0.00003 -3.14109 0.00002 3.14157 3.14120 -0.00044 3.13960 -0.00175 -0.00157 3.14027 -3.14113 0.00039 -0.00004 3.14148 3.14089 -0.00021 -0.00066 3.14143 -0.00014 3.14152 3.14153 0.00000 -3.14083 0.00070 0.00027 -3.14139 -3.14111 -0.00008 0.00022 3.14126 -3.14141 0.00027 0.00072 -3.14079 -3.14109 0.00060 0.00041 -3.14108 -0.00007 0.00008 0.00005 0.00010 0.00011 0.00002 -0.00011 -0.00001 0.00008 0.00010 0.00005 -0.00003 -0.00001 0.00006 -0.00013 0.00001 0.00003 0.00007 0.00005 0.00002 0.00002 0.00002 -0.00014 0.00000 0.00010 0.00002 0.00014 0.00005 0.00000 -0.00005 0.00000 0.00005 -0.00005 0.00003 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00005 -0.00007 -0.00008 -0.00002 0.00010 0.00003 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00002 -0.00002 -0.00005 0.00007 -0.00002 0.00006 -0.00003 0.00006 -0.00001 0.00001 0.00003 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 -0.00075 0.00003 0.00001 0.00018 0.00018 -0.00001 -0.00027 0.00003 0.00007 0.00016 0.00010 -0.00012 0.00001 0.00011 -0.00008 0.00001 0.00008 0.00002 0.00004 0.00005 0.00000 0.00005 -0.00015 -0.00001 0.00010 0.00006 -0.00004 0.00010 -0.00006 -0.00004 0.00006 0.00013 -0.00019 0.00025 -0.00010 -0.00015 0.00004 0.00009 -0.00013 0.00015 0.00030 -0.00044 -0.00005 -0.00007 0.00013 0.00024 -0.00019 -0.00005 -0.00005 0.00003 0.00003 -0.00001 0.00005 -0.00002 0.00001 -0.00005 0.00002 -0.00009 0.00000 0.00009 0.00021 0.00022 -0.00044 0.00092 0.00027 0.00001 0.00013 -0.00006 -0.00005 0.00007 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00005 0.00004 0.00005 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00005 0.00009 -0.00014 -0.00014 0.00001 -0.00002 0.00005 0.00009 0.00017 0.00005 0.00007 -0.00001 0.00006 -0.00022 0.00001 0.00003 0.00026 0.00009 0.00001 0.00004 0.00001 -0.00020 0.00000 0.00020 0.00003 0.00047 0.00004 0.00002 -0.00007 -0.00003 0.00005 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00015 0.00014 0.00002 0.00002 -0.00004 -0.00030 -0.00022 0.00052 0.00000 0.00010 -0.00010 0.00004 0.00014 -0.00018 0.00000 0.00006 -0.00001 -0.00012 0.00017 -0.00011 -0.00003 -0.00039 0.00042 -0.00019 0.00013 0.00006 -0.00017 -0.00035 0.00029 0.00086 0.00001 0.00008 -0.00019 -0.00008 0.00002 0.00006 -0.00001 0.00002 -0.00005 -0.00001 -0.00003 0.00003 0.00001 -0.00003 -0.00006 -0.00007 -0.00010 -0.00006 -0.00003 0.00002 0.00004 -0.00001 0.00002 0.00001 0.00004 -0.00002 0.00002 -0.00004 -0.00001 0.00003 -0.00001 0.00000 -0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 -0.00069 0.00009 0.00011 0.00004 0.00005 0.00000 -0.00030 0.00008 0.00015 0.00033 0.00015 -0.00005 -0.00001 0.00016 -0.00030 0.00002 0.00011 0.00028 0.00013 0.00006 0.00004 0.00006 -0.00036 0.00000 0.00030 0.00009 0.00044 0.00014 -0.00004 -0.00011 0.00003 0.00019 -0.00022 0.00026 -0.00009 -0.00017 0.00006 -0.00006 0.00000 0.00017 0.00031 -0.00048 -0.00035 -0.00029 0.00064 0.00024 -0.00009 -0.00015 -0.00001 0.00016 -0.00015 -0.00001 0.00011 -0.00003 -0.00011 0.00013 -0.00010 -0.00012 -0.00039 0.00051 0.00003 0.00035 -0.00037 0.00075 -0.00008 0.00031 0.00099 -0.00005 0.00004 -0.00012 -0.00005 0.00001 0.00007 -0.00001 0.00003 -0.00005 -0.00001 -0.00003 0.00004 0.00002 0.00002 -0.00002 -0.00003 -0.00007 -0.00007 -0.00004 0.00002 0.00004 -0.00002 0.00001 0.00000 0.00003 -0.00002 0.00002 -0.00004 0.00000 0.00003 -0.00001 0.00000 -0.00004 -0.00003 -0.00001 0.00001 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 3.43984 2.63788 2.77480 2.26278 2.26266 2.72002 2.69386 2.75468 2.67415 2.64607 2.06612 2.66515 2.06510 2.66533 2.61330 2.07401 2.06659 2.71403 2.07387 2.09050 2.07704 2.09053 2.63629 2.07534 2.71333 2.71769 2.06675 2.05908 2.08040 2.14371 2.01935 2.15610 2.10773 2.09992 2.09647 2.08680 2.09704 2.11188 2.07427 2.08405 2.07617 2.12297 2.21240 2.00818 2.06261 2.07964 2.10232 2.10123 2.11959 2.11436 2.04923 1.93843 1.83145 1.93842 1.91637 1.92110 1.91620 2.18457 2.05617 2.04244 2.11198 2.12328 2.04793 3.13668 3.12464 3.14190 3.14249 -3.13993 0.00126 -1.07313 3.14042 1.07099 3.14130 0.00009 0.00006 -3.14115 0.00001 3.14154 3.14124 -0.00042 3.13962 -0.00176 -0.00160 3.14020 -3.14119 0.00035 -0.00002 3.14152 3.14087 -0.00020 -0.00066 3.14146 -0.00016 3.14154 3.14148 0.00000 -3.14080 0.00069 0.00027 -3.14142 -3.14115 -0.00009 0.00023 3.14129 -3.14139 0.00028 0.00071 -3.14080 -3.14112 0.00057 0.00040 -3.14111 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000043 0.002936 0.000623 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.839009e-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 R26 1 2 2 3 4 5 5 5 6 7 7 8 8 9 10 10 11 12 12 13 13 13 14 14 15 15 9 6 13 16 17 6 7 10 8 9 18 11 19 11 12 20 21 14 22 23 24 25 15 26 16 17 1.8206 1.3959 1.4683 1.1974 1.1973 1.4394 1.4257 1.4577 1.415 1.4001 1.0933 1.4104 1.0928 1.4103 1.3831 1.0975 1.0935 1.4361 1.0974 1.1062 1.0991 1.1062 1.3953 1.0982 1.4357 1.4381 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 6 6 6 7 2 2 5 5 5 9 6 6 11 1 1 7 5 5 12 8 8 9 10 10 14 2 2 2 23 23 24 12 12 15 14 14 16 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 13 7 10 10 5 8 8 9 18 18 11 19 19 7 11 11 12 20 20 9 21 21 14 22 22 23 24 25 24 25 25 15 26 26 16 17 17 118.391 117.9682 119.2001 122.8317 115.6985 123.5249 120.7766 120.3018 120.1237 119.5745 120.1481 121.0054 118.8465 119.3976 118.9377 121.6647 126.7814 115.0768 118.1419 119.1406 120.459 120.4004 121.4441 121.1348 117.4211 111.0648 104.9281 111.0649 109.8061 110.0639 109.7956 125.1735 117.8323 116.9942 121.0058 121.635 117.3592 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A38 A39 A40 3 4 3 16 17 16 15 15 15 24 1 24 -1 -1 -2 179.6757 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 179.033 180.0002 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 13 13 6 6 6 7 7 10 10 6 6 10 10 6 6 7 7 2 2 5 5 5 5 18 18 6 6 19 19 1 1 7 7 5 5 20 20 10 10 22 22 12 12 26 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 6 6 13 13 13 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 5 8 23 24 25 2 8 2 8 9 18 9 18 12 20 12 20 11 19 11 19 1 11 1 11 9 21 9 21 8 21 8 21 14 22 14 22 15 26 15 26 16 17 16 -179.9021 0.0702 -61.4787 179.9357 61.3625 179.9789 0.0057 0.0019 -179.9713 0.0013 179.9987 179.9775 -0.0252 179.8857 -0.1002 -0.0902 179.924 -179.9732 0.0223 -0.0023 179.9933 179.9596 -0.0121 -0.0378 179.9905 -0.0082 179.9957 179.9961 0.0 -179.9563 0.0399 0.0155 -179.9883 -179.9726 -0.0045 0.0128 179.9809 -179.9897 0.0153 0.041 -179.954 -179.9715 0.0342 0.0236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.60489999999987 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74381 1.22405 0.97440 1.00976 1.08771 0.92588 1.80257 1.78415 1.80231 0.22689 0.22821 0.22756 0.92623 0.69381 0.91571 0.92421 0.54375 0.95870 1.13226 0.85941 0.94095 0.89221 1.17211 0.98531 1.29890 0.36291 0.16179 0.46736 1.16037 0.82964 0.94987 0.74119 1.03867 0.86340 0.83475 0.15055 0.18872 0.21212 1.16038 0.82963 0.94970 0.74755 0.81054 1.08901 0.83645 0.19744 0.14186 0.21140 1.17428 0.81384 0.75309 0.42953 0.90876 0.91834 0.80906 -0.12770 -0.26535 0.21675 1.17440 0.81382 0.77511 0.32272 0.95854 0.78183 0.81177 0.00452 -0.03798 0.19249 1.17432 0.81392 0.74875 0.54982 0.92606 0.93446 0.77426 0.08186 0.09630 0.21312 1.17427 0.81409 0.74665 0.51881 0.91847 0.93326 0.80863 0.08881 0.07178 0.27371 1.17432 0.81394 0.74630 0.63879 0.95435 0.80663 0.85193 0.03543 -0.05263 0.24905 1.17440 0.81388 0.76008 0.54757 0.92315 0.96419 0.72026 -0.00243 0.15701 0.21860 1.17436 0.81402 0.75329 0.53153 0.94424 0.91390 0.76469 0.11675 -0.00231 0.20955 1.17432 0.81395 0.75337 0.51979 0.91331 0.94672 0.77840 -0.00591 0.06012 0.22014 1.17433 0.81426 0.75204 0.68548 0.86496 0.81304 0.97187 0.14604 0.13471 0.17762 1.17446 0.81383 0.76314 0.57174 0.92424 0.94910 0.71499 0.02417 0.15299 0.20700 1.17418 0.81416 0.74768 0.35282 0.91167 0.87284 0.89091 -0.11299 -0.15148 0.21058 1.17452 0.81359 0.77966 0.31515 0.93340 0.83185 0.80978 0.17444 0.23016 0.20207 1.17451 0.81353 0.77977 0.32590 0.80645 0.95544 0.81315 0.25289 0.14942 0.19818 0.51312 0.23031 0.51670 0.22783 0.50819 0.21536 0.51210 0.22873 0.51585 0.23732 0.51588 0.25319 0.51287 0.23748 0.51588 0.25319 0.51013 0.22727 -8.4730 -5.4602 -1.3442 10.1692 -128.3119 -105.9177 -107.0711 8.0569 -0.4229 0.9412 -14.5450 7.8492 6.6958 8.0569 -0.4229 0.9412 -290.5419 -167.9547 3.6480 -49.3145 -63.9820 -30.8056 18.3962 -28.9744 -15.4425 -12.1310 -8068.3889 -2238.8685 -192.1527 305.2075 -315.5313 -1.4209 -124.9433 -261.1626 -130.2146 -1596.9909 -1168.5230 -411.4203 -30.6727 -94.8622 8.7912 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.60489999999987 AuxInfo=1/0/N:13,12,14,10,11,8,7,16,17,15,5,9,6,1,3,4,2/E:(8,9)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.3,11.3,12.3,13.3,15.1,16.1/rA:26ClON1N1C3C3C3C3C3C3C3C3CC3C3C2C2HHHHHHHHH/rB:;;;;s2s5;s5;s6;s1s7;s5;s8s9;s10;s2;s12;s14;s3s15;s4s15;s7;s8;s10;s11;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.022422 0.000000 10.409265 8.160353 0.000000 7.173467 7.858091 4.514598 0.000000 4.124912 2.400559 7.391547 5.914838 0.000000 4.628450 1.395858 8.417109 7.334017 1.439369 0.000000 2.788800 3.700949 8.000497 5.658088 1.425684 2.455431 0.000000 4.104941 2.476379 9.771240 8.304393 2.481615 1.415016 2.832374 0.000000 1.820649 4.201899 9.400543 6.867652 2.450915 2.807825 1.400064 2.432161 0.000000 5.317699 2.755846 5.976413 5.103628 1.457677 2.498760 2.531969 3.801860 3.803022 0.000000 2.790820 3.749228 10.216673 8.107193 2.859918 2.448678 2.454046 1.410366 1.410344 4.317053 0.000000 5.644122 4.131476 4.955809 3.746652 2.540066 3.810192 3.060097 5.015662 4.457556 1.383056 5.283015 0.000000 6.894552 1.468304 9.410944 9.325947 3.753645 2.460365 4.915201 2.877713 5.111019 4.222838 4.287890 5.594920 0.000000 7.059675 4.944090 3.556456 3.563799 3.841205 4.949030 4.494172 6.258334 5.889523 2.459128 6.660435 1.436055 6.340429 0.000000 7.783370 6.332389 2.633054 2.635321 5.050105 6.259405 5.459476 7.516687 6.852830 3.762141 7.777817 2.513445 7.735095 1.395250 0.000000 9.214892 7.270683 1.197394 3.540479 6.299912 7.399889 6.837266 8.721583 8.236220 4.920470 9.095543 3.815071 8.592333 2.464059 1.435670 0.000000 7.351145 7.093459 3.535357 1.197323 5.391366 6.750107 5.422908 7.857710 6.745303 4.359175 7.861252 2.977212 8.548038 2.473796 1.438091 2.454979 0.000000 2.903716 4.585598 7.515902 4.708007 2.189126 3.454538 1.093264 3.925442 2.160165 2.778736 3.436594 2.773839 5.890690 4.167277 4.899757 6.324865 4.624100 0.000000 4.951959 2.758230 10.592199 9.359918 3.477301 2.188515 3.925035 1.092808 3.417496 4.685375 2.161150 5.971050 2.559616 7.137542 8.442213 9.586745 8.868269 5.017971 0.000000 6.251839 2.300754 5.893327 5.839305 2.164588 2.638130 3.474515 4.050752 4.615489 1.097506 4.864808 2.132892 3.678117 2.662317 4.057106 4.972807 4.943722 3.854371 4.744938 0.000000 2.918001 4.648732 11.299975 9.038439 3.953400 3.442406 3.440978 2.179123 2.178479 5.410586 1.093533 6.357041 4.944050 7.744871 8.840195 10.171927 8.863179 4.331524 2.491986 5.939101 0.000000 5.038593 4.858059 5.370850 3.084216 2.832468 4.250220 2.803747 5.255063 4.163912 2.164851 5.226603 1.097378 6.321885 2.172090 2.750206 4.177501 2.638627 2.149622 6.293242 3.119044 6.242283 0.000000 6.877899 2.132420 10.044018 9.790438 4.124607 2.786025 5.143142 2.868231 5.163838 4.749940 4.212022 6.112783 1.106212 6.928246 8.309533 9.205256 9.061755 6.154295 2.360408 4.308115 4.736862 6.767537 0.000000 7.892729 2.048264 9.202347 9.644364 4.447912 3.328200 5.733218 3.947045 6.086727 4.596107 5.352686 5.902682 1.099097 6.417858 7.801862 8.496304 8.764941 6.633861 3.653744 3.822008 6.039489 6.757509 1.804346 0.000000 6.876308 2.132432 10.041267 9.787006 4.123124 2.785223 5.141316 2.867561 5.162145 4.748366 4.210753 6.110313 1.106227 6.925841 8.306671 9.202444 9.058547 6.152289 2.360756 4.307604 4.735754 6.764413 1.813031 1.804241 0.000000 7.763135 4.673769 3.488290 4.590268 4.136012 4.988487 5.062602 6.377188 6.416296 2.678443 6.994346 2.177386 5.956964 1.098223 2.131628 2.645311 3.444578 4.935261 7.139049 2.409671 8.087784 3.131613 6.597432 5.857029 6.595603 0.000000 0.5435227 0.1883664 0.1400150 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= 188 188 188 188 188 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7750 NPrTT= 39723 LenC2= 6591 LenP2D= 21479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.37D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 187 187 187 188 188 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1144.27370789800 -1144.24968577032 0.024022127679 -1144.38897456201 -0.139288791691 -1144.39845676640 -0.009482204389 -1144.48038397478 -0.081927208379 -1144.48467595094 -0.004291976156 -1144.48557918933 -0.000903238393 -1144.48564192565 -0.000062736317 -1144.48565533083 -0.000013405187 -1144.48558612878 0.000069202054 -1144.48558611805 0.000000010727 -1144.48558614192 -0.000000023871 -1144.48558636374 -0.000000221813 -1144.48558640898 -0.000000045244 -1144.48558641082 -0.000000001836 -1144.48558641091 -0.000000000098 -1144.48558641094 -0.000000000025 -1144.48558641093 0.000000000005 -1144.48558641 18 1.140717766535e+03 -4.869379978131e+03 1.492350102507e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.33355022e+00 -2.14820463e+00 -5.28831251e-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 25 26 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.011236213 0.046408993 0.004899373 0.004209065 -0.007419141 -0.000588399 0.082464654 -0.039110763 0.001607309 -0.001284346 0.090216050 0.011112104 0.004963827 -0.002431609 0.000108406 0.007337338 0.001684733 0.000805776 0.002402370 0.007219349 0.001069539 -0.002087899 -0.007133508 -0.001032558 0.010001264 -0.023453350 -0.002145221 -0.025831233 -0.017045827 -0.004161653 -0.008315605 0.001167917 -0.000520662 0.032226677 0.009413153 0.003711235 0.012538434 -0.006687771 0.000155778 -0.035424063 -0.011746908 -0.004251445 0.028288757 0.010519130 0.003526975 -0.077130073 0.035449276 -0.001647800 -0.001902622 -0.083428813 -0.010520187 -0.001911085 0.000973559 -0.000035893 -0.002971310 -0.002715871 -0.000574487 0.002107473 0.003285392 0.000595353 -0.001016459 0.000948611 0.000029705 0.000422013 0.001328997 0.000183379 -0.006900511 -0.002543705 0.003981173 -0.006457731 -0.005296809 -0.001173679 -0.006141970 -0.001392623 -0.005488650 0.001649246 0.001791539 0.000354529 0.090216050 0.022388047 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1144.50243483627 -1144.50264721365 -0.000212377377 -1144.50264972917 -0.000002515519 -1144.50264960428 0.000000124887 -1144.50265174821 -0.000002143924 -1144.50257973050 0.000072017708 -1144.50257989913 -0.000000168628 -1144.50257954265 0.000000356480 -1144.50257995649 -0.000000413842 -1144.50257996246 -0.000000005974 -1144.50257996283 -0.000000000365 -1144.50257996289 -0.000000000066 -1144.50257996292 -0.000000000029 -1144.50257996 13 1.139728796439e+03 -4.832820778784e+03 1.474628900783e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74384 1.22401 0.97473 1.01010 1.08955 0.92932 1.80202 1.78296 1.80245 0.22726 0.22884 0.22782 0.91517 0.67166 0.91425 0.93872 0.58628 0.97509 1.13230 0.85939 0.94263 0.90123 1.16478 0.97443 1.29652 0.36230 0.17226 0.46872 1.16047 0.82959 0.95697 0.76692 1.00320 0.85880 0.83093 0.16355 0.20151 0.22790 1.16047 0.82959 0.95645 0.77203 0.80182 1.05879 0.83266 0.21356 0.15191 0.22762 1.17431 0.81388 0.75174 0.45055 0.90585 0.90536 0.80852 -0.12574 -0.26457 0.22067 1.17445 0.81385 0.77352 0.35002 0.94960 0.77321 0.80450 0.00806 -0.04187 0.19436 1.17435 0.81394 0.75035 0.56019 0.92549 0.92638 0.76882 0.07407 0.10276 0.21562 1.17430 0.81411 0.74678 0.53314 0.91359 0.92548 0.80277 0.08238 0.07685 0.27551 1.17445 0.81395 0.74258 0.67621 0.94122 0.76667 0.83984 -0.01090 -0.03918 0.24649 1.17443 0.81390 0.76049 0.56236 0.91665 0.96045 0.71291 -0.00486 0.15532 0.22459 1.17440 0.81404 0.75483 0.54485 0.94572 0.90397 0.75704 0.12095 -0.00394 0.21237 1.17435 0.81399 0.75368 0.52408 0.90862 0.94403 0.77197 -0.00435 0.06833 0.22132 1.17435 0.81430 0.74935 0.69206 0.85035 0.81857 0.96478 0.14688 0.14147 0.18066 1.17448 0.81386 0.76479 0.56858 0.91670 0.94591 0.71244 0.01246 0.15460 0.21316 1.17422 0.81420 0.74626 0.37151 0.90332 0.86314 0.88553 -0.10967 -0.15459 0.22122 1.17457 0.81367 0.78330 0.33776 0.91588 0.82208 0.79586 0.16146 0.22907 0.20893 1.17458 0.81360 0.78296 0.35855 0.79049 0.94243 0.79837 0.25752 0.13103 0.20493 0.51178 0.22637 0.51400 0.23330 0.51027 0.21915 0.51050 0.22809 0.51369 0.23656 0.51097 0.25871 0.51191 0.23430 0.51095 0.25870 0.51101 0.22947 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl O N N C C C C C C C C C C C C C H H H H H H H H H -0.044078 -0.274583 0.000162 -0.004895 0.359433 0.200303 -0.311959 -0.344926 -0.151335 -0.276226 -0.224221 -0.176017 -0.532781 -0.276975 0.284849 -0.242574 -0.254455 0.261856 0.252702 0.270586 0.261416 0.249752 0.230328 0.253782 0.230346 0.259511 0.00000 -3.51185042e+00 -2.24098990e+00 -5.54273806e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.9262 -5.6960 -1.4088 10.6821 -129.5644 -106.8176 -107.9129 9.9169 -0.1780 1.1038 -14.7994 7.9473 6.8521 9.9169 -0.1780 1.1038 -305.6387 -178.8096 2.8517 -55.3269 -69.7821 -32.4936 17.1684 -30.6930 -16.8698 -13.1526 -8333.8053 -2322.5837 -196.3084 371.6692 -315.9564 44.4512 -123.7973 -268.3215 -135.1557 -1670.4982 -1213.0108 -430.2430 -29.8205 -94.5676 16.2844 0 -1144.50258 5.935E-9 7.973E-5 -11.0029918,5.9086436,5.0943482,7.3729895,-0.1323048,0.8206145 C01 [X(C13H9Cl1N2O1)] -3.5118504 -2.2409899 -0.5542738 @ 0.000022343 -0.000061906 -0.000011058 -0.000020148 -0.000012592 0.000003303 0.000099304 -0.000016318 0.000003450 -0.000011101 0.000112308 0.000020078 -0.000044854 0.000138476 0.000012299 0.000089419 -0.000010664 0.000000095 0.000093587 -0.000219924 -0.000020978 -0.000086038 0.000085142 0.000005487 -0.000112042 0.000225510 0.000015863 0.000204899 0.000024964 0.000018525 0.000043976 -0.000126549 -0.000014865 -0.000240176 -0.000035057 -0.000024143 0.000032416 -0.000043580 0.000002334 0.000279639 0.000001907 0.000022323 -0.000268614 0.000022183 -0.000010989 -0.000023524 -0.000038004 -0.000000347 0.000048175 -0.000080846 -0.000032179 0.000035255 0.000036389 0.000004532 0.000006296 0.000000671 0.000002942 -0.000057960 -0.000013531 -0.000002855 -0.000030608 0.000012133 -0.000002195 0.000010708 0.000048264 0.000004681 -0.000004532 -0.000011900 0.000028979 -0.000010605 -0.000027942 0.000001928 -0.000000844 -0.000005449 -0.000023136 -0.000054970 -0.000003684 -0.000004073 235.60489999999987 AuxInfo=1/0/N:13,12,14,10,11,8,7,16,17,15,5,9,6,1,3,4,2/E:(8,9)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.3,11.3,12.3,13.3,15.1,16.1/rA:26ClON1N1C3C3C3C3C3C3C3C3CC3C3C2C2HHHHHHHHH/rB:;;;;s2s5;s5;s6;s1s7;s5;s8s9;s10;s2;s12;s14;s3s15;s4s15;s7;s8;s10;s11;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000274212 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H9ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 235.60489999999987 0 1 AuxInfo=1/0/N:13,12,14,10,11,8,7,16,17,15,5,9,6,1,3,4,2/E:(8,9)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.3,11.3,12.3,13.3,15.1,16.1/rA:26ClON1N1C3C3C3C3C3C3C3C3CC3C3C2C2HHHHHHHHH/rB:;;;;s2s5;s5;s6;s1s7;s5;s8s9;s10;s2;s12;s14;s3s15;s4s15;s7;s8;s10;s11;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2111.inp" -scrdir="/scratch/" chk=000274212-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 000274212 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 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 1.0078250 3 0 2 2 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 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| 0.000283 0.000084 0.007624 0.003160 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.627635e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1073.9605157965 196 456 196 63 63 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.60489999999987 AuxInfo=1/0/N:13,12,14,10,11,8,7,16,17,15,5,9,6,1,3,4,2/E:(8,9)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.3,11.3,12.3,13.3,15.1,16.1/rA:26ClON1N1C3C3C3C3C3C3C3C3CC3C3C2C2HHHHHHHHH/rB:;;;;s2s5;s5;s6;s1s7;s5;s8s9;s10;s2;s12;s14;s3s15;s4s15;s7;s8;s10;s11;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.022422 0.000000 10.409265 8.160352 0.000000 7.173468 7.858090 4.514598 0.000000 4.124912 2.400559 7.391547 5.914839 0.000000 4.628451 1.395858 8.417109 7.334018 1.439370 0.000000 2.788800 3.700949 8.000496 5.658088 1.425684 2.455431 0.000000 4.104941 2.476379 9.771240 8.304394 2.481615 1.415016 2.832374 0.000000 1.820648 4.201899 9.400543 6.867653 2.450915 2.807826 1.400064 2.432161 0.000000 5.317699 2.755845 5.976413 5.103628 1.457677 2.498760 2.531969 3.801860 3.803022 0.000000 2.790819 3.749228 10.216672 8.107193 2.859918 2.448677 2.454046 1.410366 1.410344 4.317053 0.000000 5.644122 4.131476 4.955809 3.746651 2.540066 3.810193 3.060098 5.015663 4.457556 1.383056 5.283015 0.000000 6.894551 1.468304 9.410944 9.325947 3.753645 2.460364 4.915201 2.877713 5.111019 4.222837 4.287890 5.594920 0.000000 7.059675 4.944089 3.556455 3.563799 3.841205 4.949031 4.494172 6.258334 5.889523 2.459128 6.660435 1.436055 6.340428 0.000000 7.783371 6.332389 2.633053 2.635320 5.050105 6.259406 5.459476 7.516687 6.852831 3.762142 7.777817 2.513445 7.735094 1.395251 0.000000 9.214893 7.270682 1.197394 3.540478 6.299913 7.399889 6.837266 8.721584 8.236220 4.920470 9.095543 3.815071 8.592332 2.464059 1.435670 0.000000 7.351145 7.093459 3.535356 1.197323 5.391366 6.750107 5.422907 7.857710 6.745302 4.359175 7.861252 2.977211 8.548037 2.473796 1.438091 2.454979 0.000000 2.903716 4.585598 7.515901 4.708007 2.189127 3.454539 1.093264 3.925443 2.160165 2.778737 3.436594 2.773839 5.890690 4.167277 4.899757 6.324865 4.624100 0.000000 4.951959 2.758230 10.592199 9.359919 3.477302 2.188516 3.925036 1.092809 3.417496 4.685375 2.161151 5.971050 2.559616 7.137542 8.442213 9.586746 8.868269 5.017973 0.000000 6.251838 2.300754 5.893326 5.839305 2.164588 2.638131 3.474515 4.050752 4.615489 1.097505 4.864807 2.132892 3.678117 2.662316 4.057106 4.972806 4.943721 3.854371 4.744938 0.000000 2.918001 4.648732 11.299975 9.038439 3.953400 3.442406 3.440978 2.179123 2.178479 5.410586 1.093533 6.357041 4.944050 7.744871 8.840196 10.171927 8.863179 4.331525 2.491986 5.939101 0.000000 5.038594 4.858058 5.370849 3.084217 2.832468 4.250220 2.803748 5.255063 4.163912 2.164851 5.226602 1.097378 6.321885 2.172090 2.750206 4.177501 2.638627 2.149622 6.293243 3.119044 6.242284 0.000000 6.877900 2.132420 10.044018 9.790439 4.124607 2.786025 5.143142 2.868231 5.163839 4.749939 4.212023 6.112783 1.106212 6.928246 8.309534 9.205256 9.061754 6.154295 2.360408 4.308115 4.736862 6.767537 0.000000 7.892729 2.048264 9.202347 9.644363 4.447912 3.328199 5.733218 3.947045 6.086727 4.596106 5.352686 5.902682 1.099097 6.417857 7.801862 8.496304 8.764941 6.633861 3.653744 3.822008 6.039489 6.757508 1.804346 0.000000 6.876308 2.132433 10.041267 9.787006 4.123124 2.785223 5.141317 2.867561 5.162146 4.748366 4.210754 6.110313 1.106227 6.925841 8.306672 9.202444 9.058547 6.152290 2.360756 4.307604 4.735754 6.764413 1.813032 1.804241 0.000000 7.763135 4.673768 3.488290 4.590269 4.136012 4.988487 5.062602 6.377188 6.416296 2.678443 6.994346 2.177386 5.956963 1.098223 2.131629 2.645312 3.444578 4.935261 7.139049 2.409671 8.087784 3.131613 6.597432 5.857028 6.595603 0.000000 C13H9ClN2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.60489999999987 AuxInfo=1/0/N:13,12,14,10,11,8,7,16,17,15,5,9,6,1,3,4,2/E:(8,9)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.3,11.3,12.3,13.3,15.1,16.1/rA:26ClON1N1C3C3C3C3C3C3C3C3CC3C3C2C2HHHHHHHHH/rB:;;;;s2s5;s5;s6;s1s7;s5;s8s9;s10;s2;s12;s14;s3s15;s4s15;s7;s8;s10;s11;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5435228 0.1883664 0.1400150 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= 7750 NPrTT= 39723 LenC2= 6591 LenP2D= 21479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.37D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 186 187 187 188 188 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1144.31100993246 -1144.26408393059 0.046926001869 -1144.40646764488 -0.142383714290 -1144.40876189786 -0.002294252987 -1144.49423763083 -0.085475732964 -1144.50093543572 -0.006697804895 -1144.50246371494 -0.001528279220 -1144.50260273281 -0.000139017868 -1144.50262436569 -0.000021632881 -1144.50262696821 -0.000002602516 -1144.50260550667 0.000021461538 -1144.50260520724 0.000000299428 -1144.50260552410 -0.000000316859 -1144.50260571054 -0.000000186444 -1144.50260573010 -0.000000019558 -1144.50260573147 -0.000000001363 -1144.50260573163 -0.000000000161 -1144.50260573166 -0.000000000034 -1144.50260573166 0.000000000001 -1144.50260573 19 1.139728531025e+03 -4.832820066701e+03 1.474628414148e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 939524096 MDV= 753017104 LenX= 753017104 LenY= 752978247 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= 19306 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190201012. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.03D-14 1.23D-09 XBig12= 2.50D+03 4.55D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.03D-14 1.23D-09 XBig12= 5.50D+02 4.12D+00. 78 vectors produced by pass 2 Test12= 1.03D-14 1.23D-09 XBig12= 3.67D+00 2.65D-01. 78 vectors produced by pass 3 Test12= 1.03D-14 1.23D-09 XBig12= 3.82D-03 9.03D-03. 67 vectors produced by pass 4 Test12= 1.03D-14 1.23D-09 XBig12= 1.79D-06 1.78D-04. 16 vectors produced by pass 5 Test12= 1.03D-14 1.23D-09 XBig12= 2.71D-10 2.05D-06. 2 vectors produced by pass 6 Test12= 1.03D-14 1.23D-09 XBig12= 3.82D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 397 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 398.710 -12.068 206.106 0.001 -0.030 67.018 937.861 -68.176 431.173 0.067 -0.147 97.984 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1327.800S 2018-03-12T14:03:33.000+01:00 -100.71856 -18.83106 -14.03261 -14.02955 -10.00602 -9.99125 -9.98754 -9.98184 -9.96736 -9.96650 -9.96457 -9.95786 -9.95132 -9.95131 -9.94765 -9.94636 -9.94463 -9.19753 -7.02345 -7.00942 -7.00917 -1.00801 -0.85719 -0.84639 -0.83487 -0.79584 -0.78388 -0.75202 -0.71308 -0.70811 -0.66189 -0.63960 -0.59678 -0.56777 -0.55878 -0.52638 -0.51381 -0.48636 -0.47078 -0.44756 -0.44650 -0.43678 -0.41524 -0.41039 -0.40467 -0.38789 -0.37979 -0.37608 -0.36666 -0.34772 -0.33920 -0.32565 -0.32145 -0.31781 -0.31566 -0.31520 -0.31067 -0.30408 -0.28499 -0.28439 -0.27679 -0.23617 -0.21545 -0.14169 -0.07508 -0.05952 -0.04970 -0.03138 -0.02063 -0.00784 -0.00688 0.00878 0.06178 0.06556 0.07010 0.08012 0.08100 0.08853 0.10178 0.11701 0.12527 0.13863 0.14089 0.14171 0.15526 0.16880 0.18365 0.20090 0.20524 0.20966 0.22983 0.23140 0.23666 0.24858 0.25013 0.25198 0.26527 0.27357 0.27668 0.28212 0.29027 0.29666 0.30447 0.31216 0.32196 0.32206 0.32872 0.33097 0.34478 0.35669 0.35980 0.37432 0.37575 0.38109 0.38427 0.39414 0.39617 0.40295 0.40866 0.42959 0.43616 0.43714 0.45002 0.47182 0.47813 0.48438 0.49537 0.49888 0.51535 0.54938 0.55568 0.57758 0.59251 0.60036 0.60862 0.61278 0.61791 0.63566 0.64630 0.65340 0.67631 0.69497 0.72882 0.75553 0.77152 0.79143 0.80220 0.81999 0.83008 0.85571 0.87769 0.90572 0.91425 0.93175 0.95726 0.97531 1.00678 1.01892 1.02251 1.03299 1.06057 1.06791 1.08097 1.09318 1.15319 1.16956 1.22382 1.25181 1.28153 1.32037 1.33201 1.36623 1.41852 1.45162 1.75077 5.86027 5.89332 5.89613 8.81113 22.22004 22.38342 22.46069 22.48387 22.51228 22.54650 22.60083 22.61129 22.64640 22.65381 22.71013 22.72579 22.75893 31.46144 31.47396 41.52153 217.71547 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl O N N C C C C C C C C C C C C C H H H H H H H H H -0.044095 -0.274556 0.000158 -0.004869 0.359394 0.200265 -0.311926 -0.344936 -0.151246 -0.276247 -0.224226 -0.175981 -0.532774 -0.277005 0.284890 -0.242562 -0.254530 0.261866 0.252674 0.270571 0.261417 0.249759 0.230324 0.253767 0.230341 0.259528 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 17 Cl O N N C C C C C C C C C C C C C -0.044095 -0.274556 0.000158 -0.004869 0.359394 0.200265 -0.050060 -0.092262 -0.151246 -0.005676 0.037191 0.073777 0.181658 -0.017477 0.284890 -0.242562 -0.254530 0.00000 -3.53813338e+00 2.26812014e+00 5.27508424e-04 3.98710094e+02 -1.20680698e+01 2.06105790e+02 1.41395883e-03 -2.99221466e-02 6.70180803e+01 -0.0018 -0.0006 0.0010 2.8174 6.1325 7.3286 24.1734 42.5381 49.4673 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.1406 42.5277 49.4504 78.8787 107.8763 117.7591 119.3933 148.0592 177.1763 213.1793 227.5458 240.4456 246.2115 282.0310 322.0844 325.1865 361.6214 364.4443 424.5730 449.2540 484.5836 520.1739 558.6847 558.9322 590.3297 602.6399 624.0470 647.2940 730.7454 743.3450 794.4068 807.9269 885.0214 904.1050 904.4137 930.0822 936.4940 983.2654 1010.8679 1083.9488 1112.6704 1114.8919 1145.5319 1153.4546 1190.1788 1221.5498 1240.8070 1276.8978 1292.1292 1305.3470 1338.6769 1385.8190 1410.8249 1436.7859 1464.0477 1470.7476 1477.4132 1550.1392 1573.9832 1595.6103 1612.2832 2160.9220 2171.7918 2973.1703 3067.2851 3117.8463 3126.5403 3134.1564 3136.5995 3162.6449 3170.6958 3181.5649 9.1134 10.5913 5.9138 3.8905 9.9013 4.8903 12.5683 5.6812 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