Gaussian 09 GINC-KIMIK2063 CBGUSER 000219779 EM64L-G09RevD.01 27-Nov-2017 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 249.61489999999986 0 1 AuxInfo=1/0/N:12,17,18,14,13,10,15,16,11,7,9,8,1,6,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:28ClNNN2N2N2C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;;;;s2s5s7;s3s6s7;s4s7;s3;s2;s11;s11;s5s6;s1s13;s14;s16s17;s10;s3;s12;s12;s12;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21313.inp" -scrdir="/scratch/" chk=000219779.chk nprocshared=4 mem=3GB #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 000219779 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 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R27 R28 R29 R30 1 2 2 2 3 3 3 4 5 5 6 6 7 7 7 10 11 11 12 12 12 13 13 14 14 15 16 17 17 18 16 4 8 12 9 11 20 10 8 15 9 15 8 9 10 19 13 14 21 22 23 16 24 17 25 26 18 18 27 28 1.7278 1.3719 1.3912 1.4689 1.3932 1.4297 1.025 1.3533 1.3806 1.3481 1.3646 1.3831 1.4439 1.43 1.4348 1.0779 1.4031 1.4163 1.1064 1.1064 1.1081 1.395 1.0975 1.3936 1.0874 1.1044 1.3949 1.3996 1.0911 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 A45 A46 A47 A48 4 4 8 9 9 11 2 8 9 8 8 9 2 2 5 3 3 6 4 4 7 3 3 13 2 2 2 21 21 22 11 11 16 11 11 17 5 5 6 1 1 13 14 14 18 16 16 17 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 12 12 11 20 20 10 15 15 9 10 10 5 7 7 6 7 7 7 19 19 13 14 14 21 22 23 22 23 23 16 24 24 17 25 25 6 26 26 13 18 18 18 27 27 17 28 28 110.9348 121.4754 127.5897 128.8314 115.664 115.5047 107.8909 113.6318 118.9887 116.2284 105.0522 138.7194 129.3938 106.112 124.4942 121.8721 118.6423 119.4856 110.0101 122.238 127.7519 124.1157 115.6939 120.1904 110.6434 110.644 109.8403 108.0786 108.7912 108.7872 118.0749 121.7458 120.1793 119.8049 120.7941 119.401 127.1713 117.7183 115.1104 118.4164 118.6215 122.9621 120.8367 119.6245 119.5388 118.131 120.9595 120.9095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D65 D66 8 12 4 4 12 12 4 4 4 8 8 8 11 11 20 20 9 9 20 20 2 2 15 15 8 8 15 15 9 9 9 9 10 10 8 8 10 10 8 8 9 9 3 3 14 14 3 3 13 13 11 11 24 24 11 11 25 25 1 1 13 13 14 14 27 27 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 4 4 8 8 8 8 12 12 12 12 12 12 9 9 9 9 11 11 11 11 10 10 8 8 15 15 9 9 15 15 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 10 10 5 7 5 7 21 22 23 21 22 23 6 7 6 7 13 14 13 14 7 19 2 7 6 26 3 7 5 26 2 5 2 5 3 6 3 6 4 19 4 19 16 24 16 24 17 25 17 25 1 18 1 18 18 27 18 27 17 28 17 28 16 28 16 28 0.0011 -179.9872 179.999 0.0013 -0.0135 179.9887 -59.7426 60.0133 -179.867 120.2712 -119.973 0.1468 0.0089 -179.9927 -179.9864 0.0119 0.0118 -179.9893 -179.9928 0.0061 -0.0032 -179.9982 -179.9983 -0.001 0.0001 -179.9989 179.9984 0.0 0.0004 179.9994 179.9992 0.0013 -0.0031 179.9991 -179.9992 -0.0007 0.0041 -179.9975 0.0039 179.9986 -179.9991 -0.0044 179.991 -0.0098 -0.0078 179.9914 -179.993 0.008 0.0059 -179.993 -179.9945 0.0051 0.0063 -179.9941 -0.001 179.9996 179.998 -0.0014 179.9993 -0.0003 -0.0003 -179.9999 -0.0018 179.9978 179.9976 -0.0028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 168 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 28 28 28 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= 8778 NPrTT= 44958 LenC2= 7555 LenP2D= 24774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.36D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00780 0.01280 0.01299 0.01540 0.01644 0.01688 0.01721 0.01770 0.01781 0.01786 0.01822 0.01896 0.01951 0.01964 0.02030 0.02100 0.02118 0.02118 0.02123 0.02137 0.02147 0.02155 0.02173 0.07426 0.07702 0.13348 0.15810 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16021 0.16087 0.18615 0.22003 0.22234 0.23309 0.23684 0.24201 0.24639 0.24958 0.25000 0.25000 0.25027 0.27519 0.29993 0.32821 0.32957 0.32979 0.33233 0.33865 0.34700 0.34781 0.35073 0.35575 0.36260 0.36731 0.37553 0.39110 0.40075 0.40750 0.41774 0.43417 0.43575 0.44770 0.45370 0.45699 0.46245 0.46554 0.47340 0.47841 0.49152 0.51933 0.53281 0.53691 0.61192 RFO step: Lambda=-2.95574945D-06. 1 2 0.00091762 0.00000062 0.00000043 0.00000012 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 R27 R28 R29 R30 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 A43 A44 A45 A46 A47 A48 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 D65 D66 3.45181 2.64392 2.61220 2.76235 2.61882 2.68277 1.93182 2.57742 2.58759 2.56587 2.58355 2.59723 2.70721 2.71634 2.71034 2.05837 2.68533 2.69049 2.08341 2.08344 2.08069 2.65404 2.06135 2.65985 2.07387 2.06687 2.66009 2.67346 2.06895 2.06559 1.94736 2.10930 2.22652 2.28927 1.99767 1.99624 1.84269 1.95888 2.06929 2.01559 1.83198 2.43562 2.21794 1.86195 2.20329 2.11013 2.08784 2.08522 1.94080 2.06295 2.27944 2.15248 2.03971 2.09100 1.92423 1.92428 1.87761 1.90482 1.91649 1.91635 2.06013 2.08366 2.13940 2.09833 2.09494 2.08992 2.23410 2.03403 2.01506 2.05825 2.06966 2.15527 2.10960 2.08956 2.08403 2.05206 2.11277 2.11835 -0.00005 -3.14097 3.14143 0.00005 -0.00088 3.14092 -1.05097 1.05339 -3.14045 2.09141 -2.08743 0.00192 -0.00140 3.14007 3.14156 -0.00016 0.00097 -3.14045 3.14119 -0.00023 0.00002 -3.14151 -3.14126 0.00007 -0.00005 -3.14157 3.14151 0.00005 -0.00001 3.14152 3.14134 -0.00004 -0.00003 -3.14141 -3.14149 -0.00002 -0.00022 3.14124 0.00001 3.14153 -3.14128 0.00024 -3.14117 0.00031 0.00024 -3.14146 3.14115 -0.00032 -0.00028 3.14144 -3.14153 -0.00007 0.00018 -3.14155 0.00014 -3.14148 -3.14158 -0.00002 3.14139 -0.00008 -0.00006 -3.14154 0.00003 3.14150 -3.14153 -0.00006 -0.00020 0.00001 -0.00022 0.00005 0.00026 0.00026 -0.00008 -0.00013 0.00001 -0.00016 -0.00013 0.00004 0.00051 -0.00018 -0.00011 0.00005 0.00011 -0.00002 0.00003 0.00002 0.00000 0.00005 -0.00010 0.00008 -0.00006 0.00001 0.00006 0.00008 0.00002 -0.00006 -0.00029 0.00009 0.00020 -0.00005 0.00001 0.00004 0.00050 -0.00006 0.00008 0.00013 0.00007 -0.00020 0.00013 0.00004 -0.00017 0.00016 -0.00005 -0.00011 -0.00032 0.00038 -0.00006 0.00018 -0.00015 -0.00003 0.00003 0.00002 0.00015 -0.00004 -0.00008 -0.00008 -0.00004 0.00006 -0.00002 0.00006 0.00000 -0.00006 0.00014 -0.00012 -0.00003 0.00004 -0.00013 0.00009 -0.00001 -0.00005 0.00006 -0.00007 0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00053 -0.00025 0.00002 0.00005 -0.00009 -0.00005 -0.00007 0.00002 -0.00011 -0.00012 0.00000 0.00020 0.00001 0.00013 0.00009 0.00017 -0.00015 0.00015 -0.00005 -0.00005 -0.00008 0.00048 -0.00005 0.00015 0.00013 -0.00011 0.00032 0.00009 0.00005 0.00016 -0.00028 0.00031 -0.00003 0.00002 0.00009 -0.00010 0.00049 0.00003 -0.00002 -0.00009 0.00013 -0.00003 -0.00018 0.00008 0.00010 -0.00004 0.00002 0.00002 -0.00042 0.00042 0.00001 -0.00009 0.00007 0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00038 -0.00006 -0.00032 -0.00009 -0.00001 0.00010 -0.00003 0.00009 -0.00006 0.00025 0.00039 -0.00064 -0.00002 0.00005 -0.00003 0.00035 -0.00017 -0.00018 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00072 -0.00010 -0.00032 -0.00005 0.00064 0.00070 -0.00012 -0.00042 0.00015 -0.00026 -0.00042 -0.00014 0.00119 -0.00052 -0.00021 -0.00014 0.00028 -0.00022 0.00016 0.00016 0.00011 -0.00033 -0.00021 -0.00003 -0.00036 0.00016 -0.00017 0.00008 -0.00001 -0.00038 -0.00052 -0.00017 0.00069 -0.00076 0.00015 0.00061 0.00106 -0.00019 -0.00002 0.00071 0.00014 -0.00085 0.00090 -0.00006 -0.00083 0.00044 -0.00010 -0.00034 -0.00062 0.00162 -0.00100 0.00063 -0.00057 -0.00007 0.00013 0.00011 0.00089 -0.00030 -0.00042 -0.00039 -0.00048 0.00056 -0.00008 0.00026 0.00012 -0.00038 0.00068 -0.00059 -0.00009 0.00002 -0.00084 0.00082 -0.00002 -0.00038 0.00040 -0.00052 0.00022 0.00030 -0.00002 -0.00003 0.00001 -0.00006 0.00003 -0.00004 -0.00012 -0.00035 -0.00023 -0.00014 -0.00037 -0.00025 -0.00008 -0.00008 -0.00004 -0.00004 0.00005 0.00006 0.00002 0.00003 0.00009 0.00002 -0.00008 0.00000 0.00003 -0.00005 0.00002 0.00003 -0.00004 0.00003 0.00006 -0.00001 0.00011 0.00004 0.00000 0.00000 -0.00007 -0.00008 -0.00013 -0.00004 -0.00006 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00125 -0.00035 -0.00031 0.00000 0.00055 0.00065 -0.00019 -0.00040 0.00005 -0.00038 -0.00042 0.00006 0.00120 -0.00039 -0.00011 0.00002 0.00013 -0.00007 0.00011 0.00011 0.00003 0.00015 -0.00026 0.00012 -0.00023 0.00005 0.00014 0.00017 0.00003 -0.00023 -0.00080 0.00014 0.00066 -0.00074 0.00024 0.00050 0.00155 -0.00016 -0.00004 0.00061 0.00027 -0.00088 0.00072 0.00002 -0.00073 0.00040 -0.00008 -0.00032 -0.00104 0.00204 -0.00100 0.00054 -0.00049 -0.00005 0.00014 0.00012 0.00087 -0.00032 -0.00042 -0.00039 -0.00010 0.00050 -0.00040 0.00017 0.00011 -0.00028 0.00065 -0.00050 -0.00015 0.00026 -0.00045 0.00019 -0.00004 -0.00033 0.00036 -0.00017 0.00005 0.00012 -0.00002 -0.00004 0.00002 -0.00006 0.00004 -0.00004 -0.00008 -0.00031 -0.00018 -0.00011 -0.00034 -0.00021 -0.00005 -0.00006 -0.00003 -0.00003 0.00004 0.00005 0.00001 0.00003 0.00009 0.00002 -0.00010 0.00000 0.00003 -0.00004 0.00002 0.00002 -0.00005 0.00003 0.00006 -0.00002 0.00012 0.00004 0.00001 0.00001 -0.00007 -0.00007 -0.00013 -0.00004 -0.00006 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 3.45056 2.64357 2.61189 2.76235 2.61937 2.68342 1.93163 2.57701 2.58764 2.56549 2.58313 2.59729 2.70841 2.71595 2.71023 2.05839 2.68546 2.69041 2.08352 2.08355 2.08072 2.65419 2.06109 2.65997 2.07364 2.06692 2.66024 2.67364 2.06898 2.06537 1.94656 2.10944 2.22718 2.28853 1.99791 1.99674 1.84424 1.95872 2.06925 2.01620 1.83225 2.43474 2.21866 1.86197 2.20256 2.11053 2.08776 2.08490 1.93976 2.06498 2.27844 2.15301 2.03922 2.09095 1.92436 1.92440 1.87848 1.90450 1.91607 1.91596 2.06002 2.08416 2.13900 2.09849 2.09505 2.08964 2.23475 2.03353 2.01491 2.05852 2.06921 2.15545 2.10956 2.08923 2.08439 2.05189 2.11282 2.11848 -0.00006 -3.14101 3.14145 -0.00001 -0.00084 3.14088 -1.05105 1.05307 -3.14064 2.09130 -2.08776 0.00171 -0.00145 3.14001 3.14154 -0.00019 0.00101 -3.14040 3.14120 -0.00020 0.00012 -3.14149 -3.14136 0.00007 -0.00001 3.14157 3.14153 0.00007 -0.00005 3.14155 3.14140 -0.00006 0.00008 -3.14138 -3.14148 -0.00002 -0.00029 3.14117 -0.00013 3.14149 -3.14134 0.00027 -3.14116 0.00032 0.00024 -3.14146 3.14114 -0.00031 -0.00027 3.14146 -3.14153 -0.00008 0.00017 -3.14156 0.00014 -3.14149 3.14159 -0.00003 3.14140 -0.00008 -0.00005 -3.14153 0.00002 3.14150 -3.14154 -0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000506 0.000106 0.005535 0.000918 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.809477e-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 R27 R28 R29 R30 1 2 2 2 3 3 3 4 5 5 6 6 7 7 7 10 11 11 12 12 12 13 13 14 14 15 16 17 17 18 16 4 8 12 9 11 20 10 8 15 9 15 8 9 10 19 13 14 21 22 23 16 24 17 25 26 18 18 27 28 1.8266 1.3991 1.3823 1.4618 1.3858 1.4197 1.0223 1.3639 1.3693 1.3578 1.3672 1.3744 1.4326 1.4374 1.4343 1.0892 1.421 1.4237 1.1025 1.1025 1.1011 1.4045 1.0908 1.4075 1.0974 1.0937 1.4077 1.4147 1.0948 1.0931 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 A43 A44 A45 A46 A47 A48 4 4 8 9 9 11 2 8 9 8 8 9 2 2 5 3 3 6 4 4 7 3 3 13 2 2 2 21 21 22 11 11 16 11 11 17 5 5 6 1 1 13 14 14 18 16 16 17 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 12 12 11 20 20 10 15 15 9 10 10 5 7 7 6 7 7 7 19 19 13 14 14 21 22 23 22 23 23 16 24 24 17 25 25 6 26 26 13 18 18 18 27 27 17 28 28 111.5753 120.8542 127.5705 131.1657 114.4583 114.3759 105.5783 112.2357 118.5616 115.4847 104.9645 139.5508 127.0788 106.682 126.2392 120.9015 119.6242 119.4742 111.1999 118.1981 130.602 123.3278 116.867 119.8052 110.25 110.2529 107.5792 109.1381 109.8066 109.7987 118.0365 119.3851 122.5784 120.2252 120.0312 119.7435 128.0045 116.5412 115.4543 117.9293 118.5831 123.4876 120.871 119.7229 119.4062 117.5745 121.0527 121.3728 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-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 = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 D64 D65 8 12 4 4 12 12 4 4 4 8 8 8 11 11 20 20 9 9 20 20 2 2 15 15 8 8 15 15 9 9 9 9 10 10 8 8 10 10 8 8 9 9 3 3 14 14 3 3 13 13 11 11 24 24 11 11 25 25 1 1 13 13 14 14 27 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 4 4 8 8 8 8 12 12 12 12 12 12 9 9 9 9 11 11 11 11 10 10 8 8 15 15 9 9 15 15 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 10 10 5 7 5 7 21 22 23 21 22 23 6 7 6 7 13 14 13 14 7 19 2 7 6 26 3 7 5 26 2 5 2 5 3 6 3 6 4 19 4 19 16 24 16 24 17 25 17 25 1 18 1 18 18 27 18 27 17 28 17 28 16 28 16 -0.0027 -179.9646 179.9907 0.003 -0.0507 179.9617 -60.2159 60.3545 -179.9346 119.8289 -119.6007 0.1102 -0.0802 179.9126 179.9984 -0.0089 0.0554 -179.9346 179.9769 -0.0131 0.0014 -179.9951 -179.9812 0.0042 -0.0028 180.001 179.9954 0.0026 -0.0005 179.9957 179.9854 -0.0024 -0.002 -179.9898 -179.9941 -0.0013 -0.0129 179.9799 0.0003 179.9962 -179.9821 0.0138 -179.9759 0.0178 0.0138 -179.9925 179.9744 -0.0182 -0.016 179.9913 -179.9963 -0.0041 0.0102 -179.9976 0.0082 -179.9938 180.0008 -0.0012 179.9885 -0.0047 -0.0036 -179.9968 0.0016 179.9948 -179.9965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 249.61489999999986 AuxInfo=1/0/N:12,17,18,14,13,10,15,16,11,7,9,8,1,6,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:28ClNNN2N2N2C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;;;;s2s5s7;s3s6s7;s4s7;s3;s2;s11;s11;s5s6;s1s13;s14;s16s17;s10;s3;s12;s12;s12;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.072080 0.000000 5.190450 4.693122 0.000000 9.327508 1.371867 4.460299 0.000000 7.318942 2.505818 4.254683 3.621875 0.000000 5.004549 4.111708 2.410642 4.612330 2.446102 0.000000 7.048222 2.266123 2.428212 2.284530 2.499761 2.414189 0.000000 7.732599 1.391179 3.718381 2.276234 1.380557 2.741981 1.443950 0.000000 5.620625 3.594792 1.393244 3.707122 2.861473 1.364635 1.430041 2.440325 0.000000 8.222630 2.203199 3.188128 1.353290 3.622097 3.829954 1.434850 2.284710 2.680999 0.000000 3.985571 6.064118 1.429671 5.889438 5.275309 3.010592 3.802973 4.984360 2.546179 4.613703 0.000000 10.269860 1.468938 6.131907 2.478747 3.164892 5.265318 3.705916 2.566380 4.962735 3.602892 7.477052 0.000000 2.687996 6.668849 2.502558 6.752498 5.349033 2.904119 4.509752 5.419293 3.091169 5.583550 1.403097 7.984421 0.000000 4.499631 7.060446 2.409483 6.654237 6.581099 4.404795 4.811471 6.127819 3.753379 5.310983 1.416287 8.514901 2.444005 0.000000 6.002760 3.632931 3.660995 4.513371 1.348060 1.383126 2.739046 2.283692 2.367432 4.124939 4.391695 4.484765 4.207983 5.778511 0.000000 1.727787 8.062250 3.744049 8.109351 6.692581 4.249532 5.887814 6.812987 4.478053 6.903251 2.399397 9.378641 1.395017 2.771851 5.494403 0.000000 3.984500 8.389440 3.699251 8.036135 7.701849 5.378689 6.126746 7.385948 4.961073 6.697301 2.431080 9.831154 2.814567 1.393617 6.759012 2.397029 0.000000 2.690756 8.851327 4.241659 8.701400 7.769473 5.335717 6.602429 7.701673 5.275419 7.410631 2.815130 10.238106 2.451428 2.429120 6.658130 1.394947 1.399588 0.000000 8.397902 3.230693 3.210991 2.132952 4.642031 4.472281 2.261513 3.338751 3.170750 1.077889 4.549910 4.564563 5.711562 4.963387 4.998063 6.934271 6.353163 7.240097 0.000000 6.045550 4.685171 1.024967 4.155522 4.783821 3.298438 2.544272 3.974500 2.056361 2.806351 2.087210 6.154009 3.379218 2.509745 4.423712 4.486325 3.901252 4.728336 2.511999 0.000000 10.920159 2.127909 6.683021 2.802209 3.919263 5.948609 4.291120 3.281664 5.580187 4.005926 8.044076 1.106444 8.605488 9.025046 5.209707 9.994025 10.355819 10.813150 4.870442 6.630480 0.000000 10.917482 2.127918 6.682131 2.803985 3.916472 5.946351 4.290392 3.280107 5.578816 4.006708 8.042849 1.106446 8.603531 9.024348 5.206873 9.991985 10.354857 10.811568 4.871727 6.630314 1.791157 0.000000 10.076949 2.119085 6.412083 3.384486 2.766172 5.128106 4.064435 2.694317 5.118998 4.314880 7.664711 1.108085 7.981628 8.821552 4.109065 9.358374 10.076201 10.336114 5.349761 6.602837 1.800537 1.800494 0.000000 2.827176 6.244947 2.793624 6.546465 4.597187 2.200532 4.262003 4.909040 2.852857 5.518046 2.189405 7.456284 1.097464 3.450432 3.349839 2.165588 3.911766 3.436771 5.849924 3.797033 8.113209 8.110808 7.320794 0.000000 5.586919 6.949714 2.616913 6.342084 6.863615 4.923488 4.791996 6.200063 4.006183 4.991094 2.182915 8.418652 3.432729 1.087378 6.244735 3.859163 2.147655 3.407886 4.443859 2.265862 8.869357 8.869280 8.856407 4.358100 0.000000 5.836533 4.578073 4.513387 5.561441 2.102821 2.104549 3.842241 3.295665 3.335878 5.227970 5.001205 5.231639 4.515463 6.416694 1.104382 5.653582 7.243040 6.934100 6.099284 5.366474 5.950025 5.946739 4.662412 3.501462 7.010155 0.000000 4.847896 9.201259 4.562046 8.727692 8.687250 6.413199 6.960456 8.279923 5.890543 7.375256 3.419683 10.660158 3.905617 2.153086 7.796238 3.388927 1.091052 2.157528 6.899336 4.576089 11.150750 11.150103 10.973985 5.002806 2.466753 8.315624 0.000000 2.842912 9.931634 5.329711 9.789187 8.781652 6.337611 7.686735 8.766337 6.348786 8.495860 3.903253 11.310665 3.433590 3.417950 7.627740 2.166043 2.169706 1.088169 8.304564 5.795484 11.887836 11.886150 11.384311 4.326575 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8.065677 7.227245 0.000000 5.712889 6.952632 2.633621 6.368651 6.873596 4.936960 4.795229 6.189705 4.011869 5.007958 2.189837 8.414280 3.456135 1.097444 6.245025 3.886272 2.172149 3.444963 4.514665 2.266904 8.862377 8.862136 8.797662 4.352580 0.000000 5.917117 4.522920 4.485053 5.554604 2.089755 2.092221 3.825053 3.261291 3.321063 5.204971 5.009740 5.150821 4.539555 6.432343 1.093741 5.699021 7.281387 6.988212 6.120762 5.329341 5.859145 5.857093 4.532890 3.520950 7.014910 0.000000 4.961498 9.230777 4.591549 8.784903 8.729869 6.453099 6.994124 8.298365 5.923348 7.421390 3.445284 10.679951 3.933505 2.169773 7.827495 3.409859 1.094840 2.172825 7.000034 4.595496 11.166958 11.166989 10.935879 5.024239 2.494823 8.355623 0.000000 2.922670 9.973480 5.360949 9.868436 8.844436 6.391388 7.740208 8.802201 6.397368 8.560547 3.943183 11.337558 3.461988 3.450789 7.677862 2.182583 2.192347 1.093064 8.430907 5.819124 11.908969 11.908748 11.350352 4.369577 4.354087 7.881380 2.521436 0.000000 0.9662623 0.1691626 0.1440933 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= 197 197 197 197 197 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8778 NPrTT= 44958 LenC2= 7535 LenP2D= 24697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.95D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 196 196 196 196 196 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1195.78713727274 -1195.82039776616 -0.033260493421 -1195.99670043052 -0.176302664357 -1196.00133047480 -0.004630044285 -1196.03101521748 -0.029684742683 -1196.03307285632 -0.002057638831 -1196.03343689261 -0.000364036297 -1196.03345386963 -0.000016977014 -1196.03346256442 -0.000008694791 -1196.03350794612 -0.000045381703 -1196.03350814190 -0.000000195782 -1196.03350812469 0.000000017216 -1196.03350825288 -0.000000128191 -1196.03350826325 -0.000000010369 -1196.03350826365 -0.000000000400 -1196.03350826371 -0.000000000064 -1196.03350826370 0.000000000008 -1196.03350826 17 1.191616297649e+03 -5.379858290520e+03 1.705092426301e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 402653184 MDV= 166264575 LenX= 166264575 LenY= 166220870 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.95113795e-01 -1.26857312e+00 -1.23856332e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.017654147 0.040694806 0.000482727 -0.003949010 0.021774027 0.000185576 -0.003101380 0.011596589 0.000089991 0.012367646 -0.023103444 -0.000342022 0.014803115 -0.006367802 -0.000316828 -0.000461853 0.004106635 0.000027479 0.011641819 0.004365720 -0.000231687 -0.013651215 0.003558447 0.000295401 -0.001924526 -0.003867515 0.000023157 -0.006894014 0.016409064 0.000208487 0.017199936 -0.012787822 -0.000382697 0.004337108 0.000285485 -0.000091539 0.006208467 0.013579331 -0.000079537 0.002716895 -0.000240113 -0.000064981 -0.010011340 -0.003630829 0.000186457 0.008880779 -0.023864276 -0.000236266 -0.005867081 -0.008976417 0.000092826 -0.008774278 -0.002139755 0.000169589 0.002926078 -0.009456592 -0.000094973 -0.000953365 0.003550311 0.000034677 -0.002699028 -0.000226068 -0.000994639 -0.002635968 -0.000235340 0.001095869 -0.004431190 -0.005040680 0.000061654 0.000616023 -0.006764075 -0.000039263 0.003828337 -0.005295479 -0.000098279 0.002765575 -0.006674052 -0.000078533 -0.001700155 -0.002149776 0.000025840 -0.003583229 0.000899620 0.000071513 0.040694806 0.008630881 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1196.04105716228 -1196.04129076293 -0.000233600645 -1196.04126486890 0.000025894025 -1196.04129674874 -0.000031879835 -1196.04136064612 -0.000063897381 -1196.04135973192 0.000000914200 -1196.04136101531 -0.000001283386 -1196.04136102442 -0.000000009115 -1196.04136108066 -0.000000056237 -1196.04136108120 -0.000000000544 -1196.04136108132 -0.000000000114 -1196.04136108132 -0.000000000006 -1196.04136108 12 1.191330023420e+03 -5.363911610989e+03 1.697247738275e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 402653184 MDV= 166264575 LenX= 166264575 LenY= 166220870 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= 21736 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.700311 -14.089701 -14.066010 -14.047454 -14.015619 -14.010412 -10.014401 -9.988180 -9.975545 -9.975048 -9.971021 -9.949985 -9.943520 -9.938473 -9.927078 -9.925529 -9.921486 -9.915516 -9.179334 -7.005096 -6.991421 -6.990981 -0.985133 -0.929064 -0.894667 -0.827503 -0.808112 -0.787925 -0.764398 -0.740465 -0.697664 -0.679715 -0.660186 -0.630499 -0.603771 -0.582282 -0.566444 -0.540361 -0.517024 -0.501434 -0.475553 -0.471429 -0.456282 -0.445172 -0.423669 -0.415719 -0.412654 -0.406839 -0.405500 -0.396180 -0.389799 -0.373535 -0.366175 -0.349645 -0.345076 -0.335074 -0.327710 -0.298350 -0.273155 -0.267220 -0.266228 -0.254939 -0.250080 -0.232871 -0.227363 -0.219095 -0.201381 -0.090062 -0.057096 -0.050886 -0.032230 -0.015563 -0.015025 0.027251 0.075530 0.081010 0.087454 0.093850 0.094708 0.106139 0.112981 0.121112 0.126277 0.132091 0.148155 0.150027 0.158644 0.163516 0.166855 0.184570 0.193673 0.198569 0.213030 0.214469 0.225437 0.234819 0.240489 0.243490 0.250266 0.257014 0.265651 0.267693 0.276870 0.281685 0.288933 0.295844 0.300316 0.314904 0.324267 0.325162 0.332423 0.335284 0.339940 0.354895 0.357927 0.362687 0.373184 0.375387 0.382233 0.387060 0.396140 0.408396 0.415487 0.417739 0.419054 0.447933 0.459063 0.467250 0.473463 0.482526 0.491079 0.504800 0.521388 0.521604 0.526902 0.551024 0.565195 0.576642 0.588007 0.599827 0.604316 0.608713 0.625276 0.653667 0.655972 0.658995 0.666708 0.694002 0.700156 0.709084 0.710542 0.727387 0.772869 0.790046 0.828272 0.842341 0.848116 0.868641 0.881360 0.908403 0.919723 0.945212 0.959175 0.966290 0.979278 1.001889 1.018212 1.042084 1.045903 1.053897 1.106257 1.119594 1.138821 1.154417 1.169007 1.190094 1.200322 1.213767 1.244186 1.324625 1.364382 1.371580 1.434411 1.457067 1.473383 1.547111 5.877307 5.911934 5.915009 8.820671 22.257040 22.343435 22.470058 22.524498 22.538038 22.549590 22.561690 22.592409 22.626648 22.678723 22.704156 22.762986 31.429470 31.472864 31.481408 31.526127 31.550932 217.723647 137.016882 22.045344 22.044684 22.048769 22.046036 22.045387 15.956334 15.953078 15.957104 15.956059 15.956181 15.953949 15.956870 15.951409 15.955947 15.954833 15.954979 15.952991 21.398092 20.479058 20.497463 20.497620 1.885748 1.857535 1.910885 2.019681 1.951220 1.900194 2.239794 1.940028 1.709746 1.984563 1.674546 1.807576 1.680879 1.572220 1.607334 1.625421 1.481726 1.627514 1.663582 1.543947 1.421366 1.129184 1.508915 1.619167 1.360863 1.142522 1.433937 1.603356 1.448683 1.111958 1.259439 1.221364 1.496594 1.337726 1.602231 1.589712 1.548183 2.103254 2.279667 1.443107 1.997646 1.507854 1.692766 1.923285 1.619024 1.780984 1.719915 1.547642 1.723533 1.937942 2.643703 1.339621 1.855083 1.960237 1.798655 1.356785 1.970308 1.510365 1.430977 1.354322 1.521335 1.405663 1.693437 1.345956 1.958303 0.919649 1.526212 1.418807 1.536986 1.175937 1.659738 1.461214 1.702494 1.461958 1.226799 2.115294 1.295640 1.858801 1.492260 1.284530 1.379293 1.904242 1.338932 1.713923 1.846290 1.337849 1.402303 1.721252 1.942967 1.785103 2.196119 1.865938 1.387091 1.409435 1.407135 2.529920 1.497160 2.505390 1.917563 2.379595 2.216255 1.487821 2.458163 2.520429 1.507056 2.681639 2.319606 2.438693 2.104870 1.585100 2.095665 2.515576 2.812063 2.980433 2.109848 2.470400 2.555996 2.064545 2.391112 3.097010 2.286477 2.166782 2.172393 2.586796 2.901472 3.079746 2.580916 2.144835 2.376823 2.612545 2.950557 2.609338 2.666945 2.564557 2.782311 2.797237 2.850363 2.663100 2.917806 2.875789 2.701369 2.756873 2.856457 2.905022 2.914328 2.820586 2.784995 2.529612 2.714795 2.785374 2.604393 2.898714 2.864713 2.921320 3.073633 2.708455 3.083608 3.424831 3.722660 3.467393 3.455914 3.790015 3.814694 3.981836 16.519287 16.528565 16.567184 34.864299 57.409515 57.410379 57.397325 57.405219 57.393160 57.406481 57.406939 57.400692 57.393397 57.398142 57.391318 57.383796 80.092446 80.057909 80.061585 80.071679 80.068542 561.933020 1.191330023420D+03 PT1158.500S 2017-11-27T18:31:15.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl N N N N N C C C C C C C C C C C C H H H H H H H H H H -0.016011 -0.148633 -0.464474 -0.000371 -0.030659 -0.123198 -0.020897 0.127215 0.241342 -0.417489 0.508701 -0.606714 -0.269851 -0.495741 -0.341942 -0.138511 -0.173399 -0.274493 0.257377 0.317138 0.249128 0.249099 0.262124 0.343154 0.229575 0.245708 0.233409 0.258413 0.00000 -14.01041 -10.01440 -9.98818 -9.97555 -9.97505 -9.97102 -9.94999 -9.94352 -9.93847 -9.92708 -9.92553 -9.92149 -9.91552 -9.17933 -7.00510 -6.99142 -6.99098 -0.98513 -0.92906 -0.89467 -0.82750 -0.80811 -0.78792 -0.76440 -0.74047 -0.69766 -0.67972 -0.66019 -0.63050 -0.60377 -0.58228 -0.56644 -0.54036 -0.51702 -0.50143 -0.47555 -0.47143 -0.45628 -0.44517 -0.42367 -0.41572 -0.41265 -0.40684 -0.40550 -0.39618 -0.38980 -0.37354 -0.36617 -0.34965 -0.34508 -0.33507 -0.32771 -0.29835 -0.27316 -0.26722 -0.26623 -0.25494 -0.25008 -0.23287 -0.22736 -0.21910 -0.20138 -0.09006 -0.05710 -0.05089 -0.03223 -0.01556 -0.01503 0.02725 0.07553 0.08101 0.08745 0.09385 0.09471 0.10614 0.11298 0.12111 0.12628 0.13209 0.14815 0.15003 0.15864 0.16352 0.16685 0.18457 0.19367 0.19857 0.21303 0.21447 0.22544 0.23482 0.24049 0.24349 0.25027 0.25701 0.26565 0.26769 0.27687 0.28168 0.28893 0.29584 0.30032 0.31490 0.32427 0.32516 0.33242 0.33528 0.33994 0.35489 0.35793 0.36269 0.37318 0.37539 0.38223 0.38706 0.39614 0.40840 0.41549 0.41774 0.41905 0.44793 0.45906 0.46725 0.47346 0.48253 0.49108 0.50480 0.52139 0.52160 0.52690 0.55102 0.56519 0.57664 0.58801 0.59983 0.60432 0.60871 0.62528 0.65367 0.65597 0.65899 0.66671 0.69400 0.70016 0.70908 0.71054 0.72739 0.77287 0.79005 0.82827 0.84234 0.84812 0.86864 0.88136 0.90840 0.91972 0.94521 0.95918 0.96629 0.97928 1.00189 1.01821 1.04208 1.04590 1.05390 1.10626 1.11959 1.13882 1.15442 1.16901 1.19009 1.20032 1.21377 1.24419 1.32462 1.36438 1.37158 1.43441 1.45707 1.47338 1.54711 5.87731 5.91193 5.91501 8.82067 22.25704 22.34343 22.47006 22.52450 22.53804 22.54959 22.56169 22.59241 22.62665 22.67872 22.70416 22.76299 31.42947 31.47286 31.48141 31.52613 31.55093 217.72365 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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-0.02287 -0.02405 0.01082 0.01798 -0.05470 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S|28 H 1S|2S 0.74383 1.22402 0.97463 1.01028 1.08791 0.92978 1.79985 1.78528 1.80241 0.22753 0.22868 0.22793 0.88649 0.70066 0.91254 0.90369 0.63570 0.98286 1.15926 0.83096 0.83460 0.70939 0.99250 0.91867 1.14048 0.11501 0.06777 0.39767 1.15908 0.83117 0.81894 0.75452 0.96839 0.98805 1.17678 0.11146 0.17320 0.46795 1.16011 0.82999 0.91535 0.81754 1.05476 0.86510 0.88539 0.14059 0.04692 0.29189 1.15976 0.83031 0.88791 0.74560 1.04636 0.99858 0.88336 0.11054 0.07773 0.30014 1.15968 0.83037 0.87876 0.75029 1.12007 0.93502 0.89567 0.26300 -0.03824 0.32430 1.17419 0.81398 0.74422 0.45351 0.90742 0.90199 0.85862 -0.05028 -0.06024 0.26175 1.17429 0.81406 0.76837 0.25491 0.85773 0.90240 0.82998 0.02961 0.01610 0.20290 1.17437 0.81405 0.77245 0.25834 0.88877 0.87773 0.78935 0.03758 -0.02175 0.17760 1.17432 0.81412 0.75793 0.54838 0.84179 0.95159 0.81969 0.11031 0.15407 0.24438 1.17440 0.81410 0.76694 0.30415 0.80883 0.95294 0.80774 -0.09080 -0.22402 0.20082 1.17422 0.81437 0.73683 0.70068 0.78190 0.95091 0.96930 0.08886 0.18454 0.20719 1.17431 0.81399 0.75051 0.54948 0.91890 0.93979 0.78056 -0.05761 0.18132 0.21875 1.17433 0.81414 0.74623 0.55212 0.91866 0.91180 0.80172 0.14067 0.14991 0.26736 1.17447 0.81418 0.78381 0.46697 0.84486 0.96143 0.74717 0.19932 0.14818 0.20751 1.17451 0.81391 0.74882 0.67634 0.92823 0.78164 0.81851 -0.05332 -0.05250 0.25536 1.17442 0.81416 0.75764 0.51086 0.92054 0.92976 0.75422 -0.00005 0.07632 0.23968 1.17436 0.81412 0.75181 0.53018 0.94402 0.89318 0.78429 0.15879 -0.01162 0.23599 0.51278 0.22968 0.49770 0.18396 0.50904 0.24276 0.50904 0.24278 0.50474 0.23149 0.49812 0.15383 0.51509 0.26082 0.51517 0.23456 0.51480 0.25210 0.51110 0.23011 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 27 28 Cl N N N N N C C C C C C C C C C C C H H H H H H H H H H -0.064074 -0.166296 -0.449543 -0.007649 -0.040294 -0.118933 -0.005165 0.149642 0.231495 -0.416599 0.484890 -0.608803 -0.270007 -0.476933 -0.347902 -0.091493 -0.177548 -0.275112 0.257533 0.318334 0.248202 0.248176 0.263767 0.348047 0.224098 0.250269 0.233103 0.258793 0.00000 3.96592783e-01 -1.39692581e+00 -1.32368805e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0080 -3.5506 -0.0336 3.6911 -105.0848 -107.9951 -115.2294 14.2893 -0.1184 -0.3858 4.3516 1.4413 -5.7930 14.2893 -0.1184 -0.3858 137.3458 -69.4516 -15.5310 4.5676 -33.1119 -5.0057 42.6784 -12.9657 -4.2808 0.8169 -6888.0031 -1384.0364 -131.8957 612.7506 64.2438 290.5870 -10.2967 83.2506 -8.1544 -1656.4077 -1342.8003 -288.7976 -11.9769 28.0077 66.5399 0 -1196.0413611 9.643E-9 1.62E-4 3.2353442,1.0715835,-4.3069277,10.6237442,-0.0879915,-0.2868009 C01[X(C12H10Cl1N5)] 0.3965928 -1.3969258 -0.0132369 @ 0.000036397 -0.000206490 0.000001553 0.000183159 0.000178878 -0.000007744 0.000098045 -0.000528629 -0.000006753 -0.000522763 0.000486958 0.000004181 -0.000215922 0.000161692 0.000007265 0.000096772 -0.000105747 0.000000362 -0.000325691 -0.000082781 -0.000001253 0.000642652 0.000032167 -0.000002816 0.000093259 0.000153359 0.000000619 0.000184703 -0.000475058 -0.000000382 -0.000178981 0.000106843 0.000004492 -0.000151808 -0.000027515 0.000000332 0.000067652 0.000162578 0.000000159 0.000163433 -0.000017618 -0.000004496 0.000136740 -0.000178480 -0.000006215 0.000046868 0.000165781 0.000001798 -0.000065887 -0.000047806 0.000000772 -0.000249398 0.000093020 0.000005977 -0.000219113 0.000033252 0.000002085 -0.000003495 0.000086732 -0.000002060 0.000043499 0.000020187 0.000010321 0.000042276 0.000016633 -0.000010309 0.000106100 0.000014518 -0.000001488 -0.000095968 -0.000058197 0.000003159 -0.000048411 0.000044366 0.000000048 0.000040261 0.000016933 0.000002977 0.000030938 -0.000043574 -0.000002023 0.000064683 -0.000002002 -0.000000561 249.61489999999986 AuxInfo=1/0/N:12,17,18,14,13,10,15,16,11,7,9,8,1,6,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:28ClNNN2N2N2C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;;;;s2s5s7;s3s6s7;s4s7;s3;s2;s11;s11;s5s6;s1s13;s14;s16s17;s10;s3;s12;s12;s12;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000219779 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H10ClN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.61489999999986 0 1 AuxInfo=1/0/N:12,17,18,14,13,10,15,16,11,7,9,8,1,6,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:28ClNNN2N2N2C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;;;;s2s5s7;s3s6s7;s4s7;s3;s2;s11;s11;s5s6;s1s13;s14;s16s17;s10;s3;s12;s12;s12;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3102.inp" -scrdir="/scratch/" chk=000219779-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 000219779 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 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000593 0.000154 0.009503 0.003119 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.488192e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1279.2924458120 208 484 208 67 67 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 28 28 28 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 0 0 249.61489999999986 AuxInfo=1/0/N:12,17,18,14,13,10,15,16,11,7,9,8,1,6,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:28ClNNN2N2N2C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;;;;s2s5s7;s3s6s7;s4s7;s3;s2;s11;s11;s5s6;s1s13;s14;s16s17;s10;s3;s12;s12;s12;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.153650 0.000000 5.276675 4.698660 0.000000 9.463488 1.399103 4.509434 0.000000 7.414954 2.463361 4.252864 3.624935 0.000000 5.096615 4.093984 2.394919 4.641792 2.455738 0.000000 7.158113 2.258327 2.440497 2.309140 2.499311 2.422636 0.000000 7.813074 1.382317 3.706842 2.300143 1.369293 2.728454 1.432591 0.000000 5.723623 3.586842 1.385820 3.739887 2.867055 1.367155 1.437424 2.427049 0.000000 8.346013 2.200609 3.225559 1.363910 3.609003 3.840226 1.434250 2.273877 2.694620 0.000000 4.098654 6.067211 1.419658 5.929080 5.293490 3.024217 3.815790 4.979389 2.554594 4.638548 0.000000 10.324835 1.461773 6.124769 2.488378 3.099884 5.228690 3.689703 2.551801 4.941780 3.594967 7.467458 0.000000 2.777088 6.683743 2.500302 6.810573 5.384037 2.929663 4.541526 5.430530 3.115939 5.625293 1.421018 7.982129 0.000000 4.615453 7.073407 2.422673 6.697883 6.604502 4.425609 4.829061 6.129374 3.768784 5.342447 1.423744 8.517689 2.461216 0.000000 6.084064 3.598255 3.636961 4.523809 1.357797 1.374397 2.731876 2.264001 2.356863 4.113762 4.395932 4.431050 4.227471 5.789132 0.000000 1.826619 8.086267 3.751114 8.174407 6.740881 4.287595 5.927143 6.834132 4.511102 6.951763 2.422383 9.385884 1.404457 2.788840 5.529617 0.000000 4.097700 8.416847 3.722588 8.094793 7.744344 5.416770 6.160687 7.403809 4.992753 6.743264 2.454749 9.847323 2.838669 1.407534 6.789166 2.413855 0.000000 2.788978 8.888800 4.267906 8.775720 7.826881 5.384897 6.651092 7.732836 5.319418 7.470201 2.850200 10.261187 2.477026 2.454814 6.702415 1.407661 1.414735 0.000000 8.591133 3.226049 3.318446 2.109662 4.657165 4.535672 2.297159 3.347239 3.238703 1.089241 4.638242 4.547469 5.817289 5.054679 5.028311 7.045974 6.457486 7.361188 0.000000 6.130687 4.688805 1.022275 4.196686 4.770505 3.275874 2.539719 3.954341 2.034367 2.837007 2.063595 6.149894 3.371121 2.507997 4.391041 4.485831 3.912863 4.745281 2.617138 0.000000 10.968124 2.113733 6.673036 2.799373 3.845954 5.904222 4.267688 3.257825 5.552900 3.992881 8.029357 1.102492 8.596761 9.024075 5.146791 9.994466 10.367594 10.830553 4.843408 6.625818 0.000000 10.967267 2.113783 6.672069 2.800359 3.844190 5.902599 4.266866 3.256668 5.551699 3.993031 8.028588 1.102509 8.595815 9.023698 5.144947 9.993796 10.367403 10.830222 4.843871 6.625183 1.796668 0.000000 10.064332 2.078776 6.344394 3.372714 2.653547 5.035031 4.002681 2.637568 5.043686 4.269388 7.597262 1.101054 7.918835 8.766941 4.005400 9.305542 10.033878 10.298945 5.304824 6.540458 1.802903 1.802831 0.000000 2.930884 6.223554 2.746392 6.567045 4.611344 2.199559 4.257998 4.890337 2.839920 5.518759 2.174937 7.418249 1.090819 3.445962 3.353735 2.193676 3.929418 3.470733 5.910927 3.746866 8.066976 8.065677 7.227245 0.000000 5.712889 6.952632 2.633621 6.368651 6.873597 4.936960 4.795229 6.189705 4.011869 5.007959 2.189837 8.414281 3.456136 1.097444 6.245025 3.886272 2.172149 3.444963 4.514666 2.266904 8.862378 8.862136 8.797662 4.352581 0.000000 5.917117 4.522920 4.485053 5.554605 2.089755 2.092222 3.825053 3.261291 3.321064 5.204971 5.009741 5.150822 4.539554 6.432343 1.093742 5.699021 7.281387 6.988212 6.120763 5.329341 5.859146 5.857093 4.532891 3.520950 7.014911 0.000000 4.961499 9.230777 4.591549 8.784903 8.729869 6.453099 6.994125 8.298365 5.923348 7.421391 3.445285 10.679952 3.933505 2.169774 7.827495 3.409859 1.094840 2.172826 7.000035 4.595497 11.166959 11.166990 10.935879 5.024240 2.494823 8.355623 0.000000 2.922670 9.973479 5.360948 9.868436 8.844436 6.391387 7.740208 8.802201 6.397368 8.560547 3.943183 11.337558 3.461988 3.450789 7.677862 2.182582 2.192346 1.093063 8.430907 5.819124 11.908969 11.908747 11.350351 4.369576 4.354086 7.881379 2.521436 0.000000 C12H10ClN5 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 0 0 249.61489999999986 AuxInfo=1/0/N:12,17,18,14,13,10,15,16,11,7,9,8,1,6,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:28ClNNN2N2N2C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;;;;s2s5s7;s3s6s7;s4s7;s3;s2;s11;s11;s5s6;s1s13;s14;s16s17;s10;s3;s12;s12;s12;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9662622 0.1691626 0.1440933 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= 8778 NPrTT= 44958 LenC2= 7535 LenP2D= 24697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.95D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 196 196 196 196 196 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1195.81097774354 -1195.84002677880 -0.029049035263 -1196.00715371489 -0.167126936093 -1196.00619261295 0.000961101936 -1196.03939203537 -0.033199422419 -1196.04107491718 -0.001682881810 -1196.04134689206 -0.000271974873 -1196.04136222224 -0.000015330183 -1196.04136974280 -0.000007520559 -1196.04134846092 0.000021281877 -1196.04134864726 -0.000000186335 -1196.04134862870 0.000000018558 -1196.04134881075 -0.000000182047 -1196.04134883103 -0.000000020289 -1196.04134883207 -0.000000001032 -1196.04134883227 -0.000000000205 -1196.04134883233 -0.000000000057 -1196.04134883227 0.000000000061 -1196.04134883 18 1.191329928822e+03 -5.363911311030e+03 1.697247587564e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953510. IVT= 151234 IEndB= 151234 NGot= 939524096 MDV= 703135147 LenX= 703135147 LenY= 703091442 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= 21736 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240810814. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.09D-14 1.15D-09 XBig12= 8.26D+02 2.24D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.09D-14 1.15D-09 XBig12= 2.80D+02 2.90D+00. 84 vectors produced by pass 2 Test12= 1.09D-14 1.15D-09 XBig12= 1.08D+00 1.39D-01. 84 vectors produced by pass 3 Test12= 1.09D-14 1.15D-09 XBig12= 7.85D-04 2.96D-03. 73 vectors produced by pass 4 Test12= 1.09D-14 1.15D-09 XBig12= 1.73D-07 4.71D-05. 18 vectors produced by pass 5 Test12= 1.09D-14 1.15D-09 XBig12= 2.61D-11 4.11D-07. 2 vectors produced by pass 6 Test12= 1.09D-14 1.15D-09 XBig12= 3.37D-15 5.07D-09. InvSVY: IOpt=1 It= 1 EMax= 6.52D-15 Solved reduced A of dimension 429 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.745 4.322 191.855 0.006 0.010 70.584 562.741 2.293 423.460 -0.016 0.021 106.852 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1655.900S 2017-11-27T18:38:17.000+01:00 -100.70032 -14.08970 -14.06600 -14.04745 -14.01563 -14.01042 -10.01440 -9.98818 -9.97555 -9.97506 -9.97103 -9.94997 -9.94352 -9.93846 -9.92708 -9.92553 -9.92149 -9.91552 -9.17934 -7.00510 -6.99143 -6.99099 -0.98513 -0.92907 -0.89467 -0.82750 -0.80811 -0.78792 -0.76440 -0.74046 -0.69767 -0.67972 -0.66018 -0.63050 -0.60377 -0.58228 -0.56644 -0.54036 -0.51702 -0.50143 -0.47555 -0.47143 -0.45628 -0.44517 -0.42367 -0.41572 -0.41265 -0.40684 -0.40551 -0.39618 -0.38980 -0.37354 -0.36617 -0.34965 -0.34508 -0.33508 -0.32771 -0.29835 -0.27316 -0.26722 -0.26623 -0.25493 -0.25008 -0.23287 -0.22736 -0.21910 -0.20138 -0.09006 -0.05710 -0.05089 -0.03223 -0.01556 -0.01503 0.02726 0.07554 0.08100 0.08746 0.09386 0.09470 0.10614 0.11298 0.12112 0.12628 0.13210 0.14816 0.15003 0.15865 0.16354 0.16686 0.18457 0.19369 0.19857 0.21303 0.21446 0.22541 0.23481 0.24047 0.24349 0.25025 0.25702 0.26569 0.26769 0.27685 0.28173 0.28891 0.29585 0.30034 0.31492 0.32427 0.32513 0.33242 0.33528 0.33994 0.35489 0.35793 0.36266 0.37320 0.37538 0.38224 0.38706 0.39609 0.40839 0.41549 0.41776 0.41902 0.44793 0.45906 0.46725 0.47349 0.48253 0.49110 0.50479 0.52139 0.52160 0.52690 0.55102 0.56518 0.57663 0.58800 0.59983 0.60432 0.60871 0.62525 0.65368 0.65598 0.65899 0.66670 0.69399 0.70017 0.70905 0.71053 0.72740 0.77282 0.79006 0.82828 0.84234 0.84811 0.86865 0.88135 0.90840 0.91973 0.94518 0.95918 0.96629 0.97928 1.00187 1.01822 1.04204 1.04590 1.05391 1.10626 1.11961 1.13883 1.15444 1.16900 1.19008 1.20031 1.21379 1.24418 1.32460 1.36441 1.37160 1.43441 1.45704 1.47338 1.54712 5.87728 5.91193 5.91501 8.82066 22.25704 22.34344 22.47004 22.52450 22.53803 22.54959 22.56169 22.59241 22.62664 22.67872 22.70417 22.76298 31.42947 31.47287 31.48141 31.52612 31.55093 217.72364 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 27 28 Cl N N N N N C C C C C C C C C C C C H H H H H H H H H H -0.064097 -0.166402 -0.449507 -0.007622 -0.040290 -0.118842 -0.004894 0.149722 0.231250 -0.416679 0.484809 -0.608725 -0.270016 -0.476892 -0.347899 -0.091458 -0.177526 -0.275128 0.257516 0.318314 0.248183 0.248162 0.263747 0.348019 0.224103 0.250243 0.233109 0.258799 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 18 Cl N N N N N C C C C C C C C C C C C -0.064097 -0.166402 -0.131194 -0.007622 -0.040290 -0.118842 -0.004894 0.149722 0.231250 -0.159162 0.484809 0.151368 0.078003 -0.252789 -0.097656 -0.091458 0.055583 -0.016329 0.00000 -5.07243772e-01 1.36057158e+00 -4.46629531e-05 3.09745049e+02 4.32220654e+00 1.91855027e+02 5.67067240e-03 9.61827114e-03 7.05836203e+01 -7.2773 -3.7477 0.0012 0.0019 0.0024 6.2881 30.3738 43.6602 71.8427 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 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|A|A|A|A|A|A 30.2899 43.6033 71.8422 93.8416 111.9205 149.5982 175.5592 182.8555 222.3392 251.3705 265.0947 274.0087 306.3085 337.8404 387.9922 441.5632 497.3389 522.7281 544.1710 559.6536 564.2563 615.4925 629.7695 644.6420 671.8547 676.0431 684.6709 730.2753 765.5575 779.4622 785.6817 821.3832 858.3353 878.4835 881.9261 932.6824 935.7127 956.1407 962.9732 979.6515 1018.1720 1070.4050 1091.0840 1126.2553 1129.1376 1177.6756 1180.5010 1214.7072 1227.2210 1257.8413 1279.2268 1296.3882 1332.9611 1355.0126 1367.1819 1396.8161 1414.7633 1428.2491 1438.4603 1455.9175 1467.8052 1470.9757 1489.5253 1515.2660 1537.5326 1569.7232 1605.5196 1611.8450 3007.7232 3102.0567 3117.5586 3127.7329 3153.2323 3168.3424 3179.5673 3184.4404 3210.2199 3538.0840 7.8702 4.4690 7.8983 1.1515 3.0133 8.1397 5.1795 5.3995 4.5606 3.7762 6.1968 5.4545 5.2846 4.8949 11.6798 3.1272 5.5499 6.8524 3.2971 3.8018 6.8008 1.7387 4.3717 7.4072 5.3248 7.4429 2.1095 7.0010 7.6635 1.5439 2.5888 2.0452 7.0530 1.4083 6.9020 1.4252 1.3724 2.9228 1.3331 6.0951 4.1002 1.9670 1.6155 3.1084 1.3119 1.9435 1.2057 2.2336 3.2463 3.4510 1.5020 5.1508 4.1831 3.0682 3.0788 2.9948 2.1871 2.0294 2.7042 1.9646 1.0425 2.3173 1.4163 3.2371 6.8585 7.2891 3.0754 5.9728 1.0329 1.1027 1.0893 1.1019 1.0918 1.0925 1.0974 1.0942 1.0972 1.0756 0.0043 0.0050 0.0240 0.0060 0.0222 0.1073 0.0941 0.1064 0.1328 0.1406 0.2566 0.2413 0.2921 0.3292 1.0359 0.3592 0.8088 1.1032 0.5752 0.7016 1.2757 0.3881 1.0216 1.8136 1.4161 2.0042 0.5826 2.1998 2.6463 0.5527 0.9415 0.8130 3.0615 0.6404 3.1629 0.7304 0.7080 1.5743 0.7283 3.4465 2.5044 1.3279 1.1331 2.3230 0.9855 1.5882 0.9900 1.9417 2.8806 3.2170 1.4482 5.1003 4.3791 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