Gaussian 09 GINC-KIMIK2097 CBGUSER 000007245 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 123.51660000000001 0 1 AuxInfo=1/0/N:8,7,6,5,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13ClOC3C3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s5;s6;s7;s8;s2;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2083.inp" -scrdir="/scratch/" chk=000007245.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000007245 1 2 3 4 5 6 7 8 9 10 11 12 13 35 16 12 12 12 12 12 12 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 3 3 4 5 5 6 6 7 7 8 4 3 13 4 5 6 7 9 8 10 8 11 12 1.7251 1.3631 0.9728 1.3948 1.3949 1.3948 1.3949 1.0866 1.3949 1.087 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 4 1 1 3 3 3 7 4 4 8 5 5 8 6 6 7 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 13 4 5 5 3 6 6 7 9 9 8 10 10 8 11 11 7 12 12 108.2558 121.263 118.7386 119.9984 120.9895 119.0082 120.0023 120.0019 120.391 119.6071 119.9993 120.8921 119.1085 119.9956 120.0043 120.0001 120.0024 120.0064 119.9912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 2 2 5 5 2 2 4 4 1 1 3 3 3 3 9 9 4 4 10 10 5 5 11 11 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 4 5 1 6 1 6 7 9 7 9 8 10 8 10 8 11 8 11 7 12 7 12 6 12 6 12 0.011 179.9968 0.0028 -179.9906 -179.9829 0.0237 -179.9955 0.0032 -0.0095 179.9892 179.9827 -0.0043 -0.0237 179.9893 -0.0047 -179.9966 179.9965 0.0047 0.0095 -179.9905 179.9967 -0.0033 0.0047 -179.9953 179.9966 -0.0034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 68 100 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 13 13 13 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= 1953 NPrTT= 9773 LenC2= 1878 LenP2D= 6936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 7.08D-04 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02161 0.02179 0.13523 0.16000 0.16001 0.16069 0.16231 0.19628 0.22013 0.23391 0.25117 0.25839 0.27158 0.35168 0.35229 0.35269 0.35321 0.42314 0.42855 0.46213 0.46481 0.46524 0.49658 0.52585 0.55288 RFO step: Lambda=-5.11257483D-06. 1 2 3 0.00089587 0.00000111 0.00000000 0.00000087 0.00000046 0.00000046 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 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 3.46981 2.63820 1.87982 2.67848 2.67404 2.65421 2.66418 2.06711 2.67216 2.06776 2.67604 2.06937 2.06788 1.92041 2.15355 2.06114 2.06850 2.05145 2.10167 2.13007 2.09486 2.05865 2.12968 2.07545 2.09364 2.11409 2.10628 2.08240 2.09450 2.09122 2.08634 2.10563 0.00000 3.14159 -0.00001 3.14157 3.14158 -0.00002 -3.14158 0.00001 0.00002 -3.14158 -3.14159 0.00001 0.00001 -3.14158 -0.00001 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00053 -0.00114 -0.00032 -0.00003 0.00010 -0.00003 -0.00001 -0.00002 0.00014 -0.00017 -0.00012 -0.00008 -0.00002 0.00007 0.00023 0.00005 -0.00028 0.00024 -0.00061 0.00036 0.00005 0.00023 -0.00028 -0.00023 0.00031 -0.00008 0.00010 0.00001 -0.00011 0.00000 0.00007 -0.00008 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 0.00237 0.00006 0.00029 -0.00069 0.00010 -0.00063 -0.00025 -0.00010 -0.00008 -0.00020 -0.00039 -0.00009 -0.00011 -0.00028 0.00023 0.00045 -0.00068 -0.00102 -0.00016 0.00118 -0.00004 -0.00031 0.00036 -0.00075 0.00028 0.00047 0.00019 0.00004 -0.00023 0.00011 -0.00007 -0.00004 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 0.00143 -0.00231 -0.00071 0.00031 0.00024 0.00022 0.00012 0.00005 0.00049 -0.00039 0.00002 -0.00016 0.00004 0.00017 0.00099 -0.00007 -0.00092 0.00123 -0.00247 0.00124 0.00013 0.00162 -0.00175 -0.00084 0.00166 -0.00082 0.00041 0.00006 -0.00047 -0.00002 0.00048 -0.00046 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00380 -0.00225 -0.00042 -0.00038 0.00034 -0.00041 -0.00013 -0.00005 0.00041 -0.00058 -0.00037 -0.00025 -0.00007 -0.00012 0.00122 0.00038 -0.00160 0.00021 -0.00263 0.00242 0.00009 0.00130 -0.00140 -0.00159 0.00194 -0.00035 0.00059 0.00010 -0.00070 0.00009 0.00041 -0.00050 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 3.47361 2.63595 1.87940 2.67810 2.67438 2.65381 2.66406 2.06705 2.67257 2.06718 2.67567 2.06912 2.06781 1.92029 2.15478 2.06152 2.06689 2.05166 2.09904 2.13249 2.09495 2.05995 2.12828 2.07386 2.09558 2.11374 2.10687 2.08250 2.09381 2.09131 2.08675 2.10512 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001138 0.000219 0.003996 0.000896 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.080822e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 3 3 4 5 5 6 6 7 7 8 4 3 13 4 5 6 7 9 8 10 8 11 12 1.8361 1.3961 0.9948 1.4174 1.415 1.4045 1.4098 1.0939 1.414 1.0942 1.4161 1.0951 1.0943 -DE/DX = 0.0005|-DE/DX = -0.0011|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 3 2 2 4 1 1 3 3 3 7 4 4 8 5 5 8 6 6 7 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 13 4 5 5 3 6 6 7 9 9 8 10 10 8 11 11 7 12 12 110.0312 123.3894 118.0945 118.5161 117.5391 120.417 122.0438 120.0267 117.9517 122.0216 118.9143 119.957 121.1287 120.6809 119.3129 120.0063 119.8182 119.5383 120.6435 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 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 13 13 2 2 5 5 2 2 4 4 1 1 3 3 3 3 9 9 4 4 10 10 5 5 11 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 4 5 1 6 1 6 7 9 7 9 8 10 8 10 8 11 8 11 7 12 7 12 6 12 6 -0.0001 -180.0002 -0.0009 179.9989 179.9992 -0.0011 180.001 0.0006 0.0009 -179.9995 -179.9997 0.0006 0.0006 -179.9991 -0.0003 -180.0003 180.0001 0.0001 0.0001 180.0001 179.9998 -0.0003 -0.0002 179.9998 179.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 123.51660000000001 AuxInfo=1/0/N:8,7,6,5,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13ClOC3C3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s5;s6;s7;s8;s2;/rC:;;;;;;;;;;;;; 0.000000 3.006900 0.000000 2.720196 1.363139 0.000000 1.725110 2.403586 1.394843 0.000000 4.012872 2.373303 1.394947 2.416010 0.000000 2.693518 3.670131 2.415906 1.394773 2.789717 0.000000 4.514752 3.650461 2.416060 2.789801 1.394851 2.416072 0.000000 3.994830 4.152619 2.789702 2.415961 2.415906 1.394947 1.394859 0.000000 4.878647 2.612849 2.158777 3.403356 1.086631 3.876330 2.150355 3.397991 0.000000 2.848277 4.562649 3.406954 2.164246 3.876672 1.087050 3.395085 2.145433 4.963250 0.000000 5.600818 4.524867 3.400311 3.875887 2.154140 3.400293 1.086086 2.154101 2.474818 4.289496 0.000000 4.847799 5.238722 3.875829 3.400253 3.400123 2.154282 2.154040 1.086127 4.293785 2.466944 2.480821 0.000000 2.397141 0.972833 1.906668 2.406783 3.174682 3.793659 4.321883 4.564540 3.557605 4.515730 5.282529 5.633936 0.000000 2.9849778 1.5481305 1.0194186 -9.91230 -9.91053 -9.90822 -9.21074 -7.03573 -7.02282 -7.02215 -1.00248 -0.84135 -0.78174 -0.69197 -0.67575 -0.57534 -0.56629 -0.50942 -0.46409 -0.43649 -0.41140 -0.39608 -0.39151 -0.34671 -0.34022 -0.32502 -0.31100 -0.30143 -0.29679 -0.23108 -0.20574 -0.04723 -0.03107 0.00377 0.05744 0.10173 0.11962 0.13211 0.13955 0.15533 0.18015 0.20740 0.22741 0.24387 0.26345 0.27080 0.32547 0.32640 0.32688 0.35542 0.35751 0.38028 0.38391 0.38907 0.39816 0.39985 0.42782 0.45701 0.46169 0.48164 0.51472 0.52264 0.60096 0.61300 0.63539 0.64598 0.68994 0.71563 0.72644 0.72696 0.76949 0.86211 0.89148 0.91671 0.94959 0.98900 0.99932 1.07392 1.09717 1.13905 1.19527 1.26686 1.44848 1.72188 5.85238 5.88323 5.89875 8.84539 22.23782 22.51694 22.56309 22.63257 22.65356 22.77921 41.51713 217.76363 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 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 -100.72963 -18.79961 -9.97945 -9.96324 -9.91933 -9.91230 -9.91053 -9.90822 -9.21074 -7.03573 -7.02282 -7.02215 -1.00248 -0.84135 -0.78174 -0.69197 -0.67575 -0.57534 -0.56629 -0.50942 -0.46409 -0.43649 -0.41140 -0.39608 -0.39151 -0.34671 -0.34022 -0.32502 -0.31100 -0.30143 -0.29679 -0.23108 -0.20574 -0.04723 -0.03107 0.00377 0.05744 0.10173 0.11962 0.13211 0.13955 0.15533 0.18015 0.20740 0.22741 0.24387 0.26345 0.27080 0.32547 0.32640 0.32688 0.35542 0.35751 0.38028 0.38391 0.38907 0.39816 0.39985 0.42782 0.45701 0.46169 0.48164 0.51472 0.52264 0.60096 0.61300 0.63539 0.64598 0.68994 0.71563 0.72644 0.72696 0.76949 0.86211 0.89148 0.91671 0.94959 0.98900 0.99932 1.07392 1.09717 1.13905 1.19527 1.26686 1.44848 1.72188 5.85238 5.88323 5.89875 8.84539 22.23782 22.51694 22.56309 22.63257 22.65356 22.77921 41.51713 217.76363 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11683 -0.00153 0.00015 0.00000 0.00204 0.02619 0.01618 -0.00333 0.01403 0.00813 -0.00288 0.00733 0.00576 0.00570 -0.00442 0.00311 0.00000 0.00086 0.00083 0.00000 0.00046 0.00000 -0.00075 0.00000 0.00000 0.00000 0.00000 -0.01192 -0.00256 0.00000 -0.00419 0.00175 0.00151 -0.00246 0.00174 0.00660 -0.00427 -0.00495 0.00000 0.00032 0.00000 -0.00326 0.00004 0.00064 -0.00141 -0.00338 0.00001 -0.00310 0.00170 0.00000 -0.00301 0.00693 0.00544 0.00001 0.00065 -0.01039 -0.00519 -0.00052 -0.00051 0.00000 0.00046 -0.00175 -0.00060 0.00000 0.00192 0.00946 0.00353 0.00219 0.00504 -0.00037 0.00333 0.01519 0.00729 -0.01917 0.01053 0.00354 0.00507 0.00084 0.00000 0.00456 0.00032 0.11070 -0.00076 0.00009 0.00004 0.00040 -0.00007 0.00033 0.00001 -1.51606 0.67118 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.32929 -0.00436 0.00043 0.00000 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1.404550 2.838639 0.000000 4.633072 3.705453 2.446734 2.797300 1.409825 2.448727 0.000000 4.131182 4.235957 2.840496 2.427517 2.455675 1.414044 1.416097 0.000000 4.946764 2.598794 2.156370 3.416823 1.093866 3.932185 2.195354 3.458252 0.000000 2.949812 4.643404 3.453437 2.169086 3.932725 1.094211 3.448409 2.190108 5.026113 0.000000 5.728049 4.576708 3.434560 3.892357 2.167587 3.441416 1.095061 2.180710 2.526103 4.357087 0.000000 4.993565 5.330188 3.934770 3.419025 3.448608 2.173169 2.186874 1.094275 4.369224 2.519240 2.521487 0.000000 2.464886 0.994758 1.972298 2.529114 3.246589 3.926941 4.416761 4.691617 3.572354 4.634659 5.374421 5.770131 0.000000 2.8822208 1.4658859 0.9716889 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= 97 97 97 97 97 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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= 1953 NPrTT= 9773 LenC2= 1874 LenP2D= 6877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 7.82D-04 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 97 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -766.246713511925 -766.273280886716 -0.026567374791 -766.404044724861 -0.130763838145 -766.408297275014 -0.004252550153 -766.424790661837 -0.016493386823 -766.424962286521 -0.000171624684 -766.424991511169 -0.000029224649 -766.424994884642 -0.000003373473 -766.425040721080 -0.000045836438 -766.425040772926 -0.000000051846 -766.425040756990 0.000000015937 -766.425040820210 -0.000000063220 -766.425040822412 -0.000000002203 -766.425040822536 -0.000000000123 -766.425040822545 -0.000000000009 -766.425040822545 0.000000000000 -766.425040823 16 7.642058053333e+02 -2.620614083062e+03 6.835264621264e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736842. IVT= 48760 IEndB= 48760 NGot= 2818572288 MDV= 2806755003 LenX= 2806755003 LenY= 2806744958 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.82910521e-01 -3.35902351e-01 -9.01087800e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 17 8 6 6 6 6 6 6 1 1 1 1 1 0.046503525 -0.014746482 0.000000702 0.005051832 0.024873903 -0.000002192 -0.003679742 0.003432713 0.000024734 -0.038474781 -0.004761682 -0.000025963 -0.010563089 0.009418986 -0.000002492 -0.001732566 -0.010110137 0.000019914 -0.006463931 0.005768212 -0.000008155 -0.009745804 -0.008818963 -0.000006410 0.003817741 0.005371039 -0.000001796 0.003440121 -0.004792544 -0.000000115 -0.005211078 0.002957831 0.000005312 -0.003766933 -0.004521158 -0.000002104 0.020824705 -0.004071719 -0.000001435 0.046503525 0.012094613 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -766.434166364009 -766.434234910659 -0.000068546650 -766.434223091692 0.000011818967 -766.434240745523 -0.000017653831 -766.434241093040 -0.000000347517 -766.434241163302 -0.000000070262 -766.434241165185 -0.000000001882 -766.434241165866 -0.000000000682 -766.434241165896 -0.000000000029 -766.434241165899 -0.000000000004 -766.434241166 10 7.636161430101e+02 -2.602120425040e+03 6.746929612955e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736842. IVT= 48760 IEndB= 48760 NGot= 2818572288 MDV= 2806755003 LenX= 2806755003 LenY= 2806744958 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 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 -100.723371 -18.803201 -9.987779 -9.974814 -9.929317 -9.921601 -9.919472 -9.918782 -9.202217 -7.027631 -7.014678 -7.013874 -0.984819 -0.815554 -0.772206 -0.692585 -0.675826 -0.570884 -0.565306 -0.504753 -0.460530 -0.431436 -0.407816 -0.394831 -0.380616 -0.350196 -0.338832 -0.313965 -0.312962 -0.298427 -0.292517 -0.234922 -0.209367 -0.053080 -0.040973 -0.035877 0.046324 0.089200 0.108851 0.127009 0.132572 0.147348 0.159575 0.201795 0.221245 0.233240 0.259735 0.263218 0.324200 0.326917 0.331057 0.342370 0.347489 0.372737 0.381736 0.388248 0.389719 0.395250 0.412253 0.445643 0.456483 0.476955 0.509979 0.522171 0.591376 0.600509 0.611555 0.647153 0.672487 0.707667 0.722948 0.726976 0.761322 0.847343 0.885015 0.906866 0.945519 0.985408 0.993078 1.048018 1.097647 1.139929 1.179509 1.253602 1.432011 1.711572 5.857432 5.891940 5.901525 8.795011 22.231071 22.505192 22.552005 22.611991 22.637579 22.751147 41.509000 217.697296 137.016921 29.116767 15.956791 15.955802 15.955379 15.956460 15.955046 15.956352 21.398341 20.479876 20.496654 20.498321 2.565269 2.170119 2.138387 1.727008 1.987301 1.624657 1.672445 1.636799 1.355184 1.586666 1.469308 1.523922 1.266122 1.648967 1.717820 1.951188 1.907588 1.545831 2.383990 1.441401 1.745389 1.459068 1.652375 2.684660 1.758981 1.849674 1.535077 1.159902 1.243551 1.306164 2.241773 1.081364 1.197511 1.322767 1.334328 1.276657 1.345985 1.384564 1.241810 2.208582 1.959211 1.815574 1.493439 1.678269 1.850055 1.544346 2.451361 1.910317 2.108489 1.549752 2.501729 2.595475 2.320835 2.707726 2.102231 3.028462 3.133020 2.453740 2.828594 2.836615 3.066014 3.003316 2.860654 2.975063 2.900264 2.685621 2.973278 3.143477 2.758198 3.256082 2.740411 2.668761 2.887845 5.076538 16.517195 16.577187 16.516228 34.863506 57.408944 57.406998 57.406769 57.392780 57.394659 57.381700 105.845767 561.929259 7.636161430101D+02 PT175S 2017-04-14T22:50:31.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O C C C C C C H H H H H -0.008582 -0.401667 0.413787 -0.375127 -0.330693 -0.198740 -0.196803 -0.241168 0.259501 0.253413 0.238643 0.237859 0.349577 0.00000 -9.92160 -9.91947 -9.91878 -9.20222 -7.02763 -7.01468 -7.01387 -0.98482 -0.81555 -0.77221 -0.69258 -0.67583 -0.57088 -0.56531 -0.50475 -0.46053 -0.43144 -0.40782 -0.39483 -0.38062 -0.35020 -0.33883 -0.31396 -0.31296 -0.29843 -0.29252 -0.23492 -0.20937 -0.05308 -0.04097 -0.03588 0.04632 0.08920 0.10885 0.12701 0.13257 0.14735 0.15957 0.20179 0.22125 0.23324 0.25974 0.26322 0.32420 0.32692 0.33106 0.34237 0.34749 0.37274 0.38174 0.38825 0.38972 0.39525 0.41225 0.44564 0.45648 0.47696 0.50998 0.52217 0.59138 0.60051 0.61156 0.64715 0.67249 0.70767 0.72295 0.72698 0.76132 0.84734 0.88501 0.90687 0.94552 0.98541 0.99308 1.04802 1.09765 1.13993 1.17951 1.25360 1.43201 1.71157 5.85743 5.89194 5.90152 8.79501 22.23107 22.50519 22.55201 22.61199 22.63758 22.75115 41.50900 217.69730 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 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 -100.72337 -18.80320 -9.98778 -9.97481 -9.92932 -9.92160 -9.91947 -9.91878 -9.20222 -7.02763 -7.01468 -7.01387 -0.98482 -0.81555 -0.77221 -0.69258 -0.67583 -0.57088 -0.56531 -0.50475 -0.46053 -0.43144 -0.40782 -0.39483 -0.38062 -0.35020 -0.33883 -0.31396 -0.31296 -0.29843 -0.29252 -0.23492 -0.20937 -0.05308 -0.04097 -0.03588 0.04632 0.08920 0.10885 0.12701 0.13257 0.14735 0.15957 0.20179 0.22125 0.23324 0.25974 0.26322 0.32420 0.32692 0.33106 0.34237 0.34749 0.37274 0.38174 0.38825 0.38972 0.39525 0.41225 0.44564 0.45648 0.47696 0.50998 0.52217 0.59138 0.60051 0.61156 0.64715 0.67249 0.70767 0.72295 0.72698 0.76132 0.84734 0.88501 0.90687 0.94552 0.98541 0.99308 1.04802 1.09765 1.13993 1.17951 1.25360 1.43201 1.71157 5.85743 5.89194 5.90152 8.79501 22.23107 22.50519 22.55201 22.61199 22.63758 22.75115 41.50900 217.69730 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 -0.00133 0.00015 0.00000 0.00155 0.02218 0.02239 -0.00409 0.01405 0.00766 -0.00229 0.00542 0.00550 0.00413 -0.00350 0.00491 0.00000 -0.00084 -0.00111 0.00000 0.00081 0.00000 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.01062 -0.00282 0.00000 0.00350 0.00175 0.00101 -0.00185 0.00174 0.00526 -0.00464 -0.00438 -0.00029 0.00000 0.00000 0.00000 -0.00452 0.00091 -0.00133 0.00267 0.00000 0.00296 0.00335 0.00000 -0.00250 0.00372 0.00916 0.00000 -0.00569 -0.01054 -0.00507 0.00283 0.00058 0.00000 -0.00073 -0.00139 0.00000 -0.00101 0.00124 0.01021 0.00414 0.00227 0.00563 0.00189 -0.00148 0.01658 0.00266 -0.01810 0.00895 0.00357 -0.00404 0.00106 0.00000 0.00494 -0.00036 0.11070 -0.00056 -0.00009 0.00019 -0.00058 -0.00024 -0.00040 -0.00001 -1.51589 0.67118 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.32931 -0.00378 0.00041 0.00000 0.00467 0.06664 0.06736 -0.01232 0.04236 0.02314 -0.00689 0.01640 0.01664 0.01252 -0.01060 0.01483 0.00000 -0.00252 -0.00337 0.00000 0.00248 0.00000 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.03257 -0.00832 0.00000 0.01043 0.00534 0.00285 -0.00541 0.00535 0.01573 -0.01402 -0.01326 -0.00073 0.00000 0.00000 0.00000 -0.01367 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-0.00204 0.01489 0.02246 0.01958 -0.04609 0.05251 0.09417 -0.04334 -0.01514 -0.04294 0.02113 0.00000 0.09022 -0.00499 0.00001 -0.07871 0.00000 0.05663 0.00000 0.00000 0.00000 0.00000 0.04285 1.29311 -0.00004 -0.56816 -0.16009 -0.10222 -0.02427 -0.88720 0.34318 0.39625 0.14649 -0.12412 0.00000 -0.00002 0.00001 -0.39524 0.02394 0.20046 -0.05222 0.00000 0.23141 -0.49252 0.00003 0.13388 -0.11694 0.37016 0.00000 0.22414 -0.08419 -0.16699 0.15739 -0.21992 0.00000 -0.10269 -0.60574 0.00006 0.06464 -0.58118 -1.33026 1.02982 -0.56375 0.50577 -0.16715 0.80680 1.29595 0.15021 -0.03194 0.30849 -0.31234 -0.20409 0.43646 0.00000 -0.00370 -0.18666 -0.18362 -0.00743 -0.03656 0.02384 0.00959 -0.04244 0.01834 -0.00372 -0.03770 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74383 1.22402 0.97469 1.01031 1.08629 0.93560 1.78468 1.79973 1.80298 0.22867 0.22761 0.22786 0.69352 0.88351 0.92029 0.62102 0.91627 0.98615 1.13231 0.85944 0.94946 0.89769 0.98822 1.15674 1.31013 0.19898 0.39890 0.52432 1.17444 0.81404 0.77562 0.27319 0.85709 0.86057 0.81892 -0.04445 -0.09833 0.19122 1.17444 0.81400 0.74047 0.67343 0.76393 0.90417 0.88266 0.01467 0.02207 0.28031 1.17436 0.81416 0.75300 0.52591 0.89003 0.94867 0.78610 0.01162 0.16256 0.24802 1.17439 0.81412 0.75625 0.51285 0.90044 0.94288 0.76962 -0.02750 0.14163 0.22976 1.17442 0.81420 0.75747 0.51212 0.93739 0.91245 0.75199 0.11854 -0.02677 0.24306 1.17439 0.81422 0.75359 0.52183 0.91616 0.91886 0.77636 0.08718 0.02660 0.25023 0.50986 0.23263 0.51097 0.23514 0.51485 0.25108 0.51448 0.25032 0.47443 0.16739 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O C C C C C C H H H H H -0.067051 -0.416192 0.377681 -0.270140 -0.314422 -0.214456 -0.194860 -0.239410 0.257514 0.253888 0.234066 0.235208 0.358174 0.00000 -4.21389278e-01 -2.76532955e-01 1.72201508e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0711 -0.7029 0.0000 1.2811 -46.5723 -52.4399 -56.9207 0.6588 -0.0004 0.0001 5.4053 -0.4623 -4.9430 0.6588 -0.0004 0.0001 -44.5855 13.4294 0.0055 -27.7696 15.0349 0.0027 -11.5554 9.4050 0.0018 -0.0010 -797.0595 -504.6197 -61.2114 76.4834 0.0197 41.3016 -0.0135 0.0259 -0.0170 -227.9772 -169.8522 -104.6868 -0.0053 0.0067 18.6082 0 -766.4342412 6.701E-9 4.124E-4 4.0187301,-0.3437054,-3.6750247,0.4898152,-0.0002918,0.000099 C01 [X(C6H5Cl1O1)] -0.4213893 -0.276533 0.0000172 @ 0.000409810 -0.000421356 0.000000242 -0.000630848 -0.000903612 -0.000000393 0.001240494 0.000722267 -0.000000402 -0.001038720 0.000833745 0.000000581 0.000177993 -0.000042316 0.000000676 0.000720273 -0.000636833 0.000000004 -0.000037160 0.000049071 -0.000000282 -0.000153631 0.000124224 -0.000000013 -0.000236714 -0.000044494 0.000000127 -0.000221684 0.000137599 -0.000000364 0.000058587 -0.000074562 -0.000000077 -0.000035756 0.000073403 0.000000039 -0.000252644 0.000182865 -0.000000139 123.51660000000001 AuxInfo=1/0/N:8,7,6,5,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13ClOC3C3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s5;s6;s7;s8;s2;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2151 CBGUSER 000007245 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C6H5ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 123.51660000000001 0 1 AuxInfo=1/0/N:8,7,6,5,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13ClOC3C3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s5;s6;s7;s8;s2;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18927.inp" -scrdir="/scratch/" chk=000007245-Freq.chk nprocshared=12 mem=21GB #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 000007245 1 2 3 4 5 6 7 8 9 10 11 12 13 35 16 12 12 12 12 12 12 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 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 (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| 0.001169 0.000410 0.005114 0.001383 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -6.927475e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 397.3770925807 98 224 98 33 33 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 123.51660000000001 AuxInfo=1/0/N:8,7,6,5,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13ClOC3C3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s5;s6;s7;s8;s2;/rC:;;;;;;;;;;;;; 0.000000 3.069672 0.000000 2.790522 1.396076 0.000000 1.836145 2.477091 1.417391 0.000000 4.110968 2.410808 1.415039 2.434412 0.000000 2.820566 3.760569 2.468656 1.404550 2.838639 0.000000 4.633072 3.705453 2.446734 2.797300 1.409826 2.448726 0.000000 4.131182 4.235956 2.840496 2.427517 2.455675 1.414044 1.416097 0.000000 4.946764 2.598794 2.156370 3.416823 1.093866 3.932185 2.195354 3.458252 0.000000 2.949812 4.643404 3.453437 2.169086 3.932725 1.094211 3.448408 2.190108 5.026113 0.000000 5.728049 4.576708 3.434559 3.892356 2.167587 3.441416 1.095062 2.180711 2.526103 4.357087 0.000000 4.993566 5.330188 3.934770 3.419025 3.448609 2.173169 2.186873 1.094276 4.369225 2.519240 2.521487 0.000000 2.464886 0.994758 1.972299 2.529115 3.246589 3.926942 4.416762 4.691617 3.572354 4.634659 5.374421 5.770132 0.000000 C6H5ClO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 123.51660000000001 AuxInfo=1/0/N:8,7,6,5,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13ClOC3C3C3C3C3C3HHHHH/rB:;s2;s1s3;s3;s4;s5;s6s7;s5;s6;s7;s8;s2;/rC:;;;;;;;;;;;;; 2.8822213 1.4658859 0.9716889 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= 1953 NPrTT= 9773 LenC2= 1874 LenP2D= 6877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 7.82D-04 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 97 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -766.276384770572 -766.290088547610 -0.013703777038 -766.413640771873 -0.123552224263 -766.415056362782 -0.001415590909 -766.433918244745 -0.018861881963 -766.434126358878 -0.000208114133 -766.434157595529 -0.000031236651 -766.434164137461 -0.000006541932 -766.434233319613 -0.000069182152 -766.434233333947 -0.000000014334 -766.434233360559 -0.000000026612 -766.434233474133 -0.000000113574 -766.434233479303 -0.000000005170 -766.434233479604 -0.000000000301 -766.434233479614 -0.000000000010 -766.434233479622 -0.000000000008 -766.434233480 16 7.636160633622e+02 -2.602120184182e+03 6.746927947596e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12737394. IVT= 49312 IEndB= 49312 NGot= 2818572288 MDV= 2806754451 LenX= 2806754451 LenY= 2806744406 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= 4851 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 2818572056 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12722782. 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 5.11D-15 2.38D-09 XBig12= 2.12D+02 8.65D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 5.11D-15 2.38D-09 XBig12= 3.50D+01 1.02D+00. 39 vectors produced by pass 2 Test12= 5.11D-15 2.38D-09 XBig12= 3.30D-01 9.46D-02. 39 vectors produced by pass 3 Test12= 5.11D-15 2.38D-09 XBig12= 3.01D-04 2.63D-03. 32 vectors produced by pass 4 Test12= 5.11D-15 2.38D-09 XBig12= 5.28D-08 3.15D-05. 6 vectors produced by pass 5 Test12= 5.11D-15 2.38D-09 XBig12= 3.93D-12 2.90D-07. 2 vectors produced by pass 6 Test12= 5.11D-15 2.38D-09 XBig12= 4.81D-16 5.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 196 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 72.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.080 2.255 82.911 -0.004 0.002 29.437 205.177 7.623 174.822 -0.010 0.005 40.515 (Enter /mnt/data/applications/G09/g09/l716.exe) PT183.100S 2017-04-14T22:50:56.000+02:00 -100.72339 -18.80320 -9.98778 -9.97481 -9.92932 -9.92160 -9.91947 -9.91878 -9.20223 -7.02764 -7.01469 -7.01389 -0.98482 -0.81556 -0.77221 -0.69259 -0.67583 -0.57088 -0.56531 -0.50475 -0.46053 -0.43144 -0.40782 -0.39483 -0.38062 -0.35020 -0.33883 -0.31397 -0.31296 -0.29843 -0.29252 -0.23492 -0.20937 -0.05308 -0.04097 -0.03588 0.04632 0.08920 0.10885 0.12701 0.13258 0.14735 0.15958 0.20179 0.22126 0.23326 0.25973 0.26323 0.32421 0.32690 0.33108 0.34237 0.34749 0.37271 0.38174 0.38825 0.38973 0.39525 0.41225 0.44564 0.45648 0.47697 0.50998 0.52217 0.59138 0.60050 0.61152 0.64712 0.67249 0.70765 0.72294 0.72696 0.76132 0.84734 0.88501 0.90686 0.94552 0.98538 0.99308 1.04801 1.09766 1.13997 1.17951 1.25361 1.43201 1.71158 5.85739 5.89194 5.90155 8.79499 22.23107 22.50519 22.55201 22.61199 22.63758 22.75115 41.50900 217.69728 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O C C C C C C H H H H H -0.067074 -0.416193 0.377665 -0.270117 -0.314397 -0.214360 -0.194932 -0.239427 0.257495 0.253867 0.234096 0.235209 0.358169 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl O C C C C C C -0.067074 -0.058024 0.377665 -0.270117 -0.056902 0.039507 0.039164 -0.004219 0.00000 -3.42781553e-01 -3.69563577e-01 1.76184771e-05 1.04079700e+02 2.25523523e+00 8.29105339e+01 -4.40771287e-03 1.93554442e-03 2.94367909e+01 -7.9335 -4.4158 -0.0038 -0.0036 -0.0032 14.3178 152.0339 235.5255 252.0847 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 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 152.0323 235.5243 252.0835 353.0856 433.7918 458.8995 463.6159 530.7870 538.2716 655.1277 694.5579 753.0285 807.2441 845.0601 930.8375 974.3721 1005.7300 1028.3156 1114.7815 1165.5275 1172.5177 1235.9633 1309.8048 1391.6685 1443.5784 1462.4259 1588.6199 1605.5991 3142.1699 3156.0847 3170.4376 3180.4032 3497.3822 5.1824 8.7093 5.3362 9.3464 3.0878 1.1057 4.9506 3.9147 8.0030 6.9073 3.8579 1.2421 6.2156 1.3790 1.3572 1.3112 6.4412 2.0315 1.5889 1.0729 1.3922 2.0289 1.5611 5.8084 2.3359 2.8946 6.1441 7.2560 1.0860 1.0905 1.0951 1.1003 1.0648 0.0706 0.2846 0.1998 0.6865 0.3423 0.1372 0.6269 0.6498 1.3662 1.7467 1.0965 0.4150 2.3864 0.5802 0.6929 0.7335 3.8386 1.2657 1.1634 0.8587 1.1277 1.8261 1.5779 6.6279 2.8681 3.6475 9.1358 11.0210 6.3173 6.3999 6.4858 6.5575 7.6738 0.0067 3.9140 2.4468 3.0975 22.4398 138.8327 17.4397 1.2673 5.1970 25.4809 0.4241 100.7704 15.1605 1.9664 2.5960 0.1205 50.2184 9.8544 1.5742 12.3024 188.0214 23.2929 12.2950 16.2731 14.1014 96.0191 6.6064 28.5660 2.8957 8.0288 9.0736 8.2007 52.0615 17 8 6 6 6 6 6 6 1 1 1 1 1 0.00 0.00 0.16 0.00 0.00 -0.24 0.00 0.00 -0.07 0.00 0.00 -0.16 0.00 0.00 0.22 0.00 0.00 -0.27 0.00 0.00 0.23 0.00 0.00 -0.11 0.00 0.00 0.40 0.00 0.00 -0.42 0.00 0.00 0.47 0.00 0.00 -0.18 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