Gaussian 09 GINC-KIMIK2062 CBGUSER 000020812 EM64L-G09RevD.01 26-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 153.5227 0 1 AuxInfo=1/0/N:7,6,8,5,9,10,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,10.1/rA:14ClOO1N2C3C3C3C3C3C3HHHH/rB:;;;s4;s5;s6;s7;s1s4s8;s2s3s5;s6;s7;s8;s2;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15051.inp" -scrdir="/scratch/" chk=000020812.chk nprocshared=4 mem=3GB #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 000020812 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 16 16 14 12 12 12 12 12 12 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 3 4 4 5 5 6 6 7 7 8 8 9 10 14 10 5 9 6 10 7 11 8 12 9 13 1.7158 1.362 0.9811 1.2364 1.3518 1.3519 1.3856 1.4526 1.3906 1.0848 1.3904 1.0858 1.3855 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 4 4 6 5 5 7 6 6 8 7 7 9 1 1 4 2 2 3 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 14 9 6 10 10 7 11 11 8 12 12 9 13 13 4 8 8 3 5 5 111.8189 116.371 124.0379 115.727 120.2351 117.9062 122.1776 119.9161 119.7358 120.1301 120.134 117.9056 120.2753 121.8191 114.8799 121.0767 124.0434 121.9584 112.5464 125.4952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 9 9 5 5 4 4 10 10 4 4 6 6 5 5 11 11 6 6 12 12 7 7 13 13 2 2 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 5 5 9 9 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 3 5 6 10 1 8 7 11 7 11 2 3 2 3 8 12 8 12 9 13 9 13 1 4 1 4 -0.026 -179.9658 -0.0042 179.9814 179.9967 -0.0151 0.0133 179.9996 -179.9717 0.0146 -0.0466 -179.9838 179.9397 0.0024 -0.0038 179.9982 -179.9904 0.0116 -0.0134 179.9994 179.9845 -0.0027 -179.9886 0.0239 -0.0016 -179.9891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 70 100 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 14 14 14 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= 2628 NPrTT= 13424 LenC2= 2448 LenP2D= 8809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.33D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01394 0.01974 0.02194 0.02215 0.02230 0.02243 0.02251 0.02276 0.02295 0.02311 0.05712 0.10929 0.13767 0.16000 0.16123 0.16596 0.22076 0.23280 0.24664 0.25337 0.25927 0.26659 0.28389 0.35316 0.35437 0.35689 0.38029 0.43789 0.44566 0.46618 0.48657 0.50640 0.51477 0.52370 0.60187 0.88174 RFO step: Lambda=-3.84683639D-06. 1 2 3 0.00130718 0.00000243 0.00000000 0.00000289 0.00000240 0.00000240 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 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 3.45809 2.61997 1.88191 2.37329 2.58548 2.51884 2.67405 2.83530 2.67166 2.06510 2.66763 2.06762 2.67551 2.06402 1.89826 2.05307 2.13968 2.08122 2.06229 2.06589 2.07922 2.13807 2.08473 2.10476 2.09369 2.04128 2.13089 2.11101 2.04562 2.05584 2.18172 2.14546 1.98180 2.15590 0.00285 3.13850 -0.00016 3.14131 -3.14154 0.00013 0.00012 3.14157 -3.14135 0.00010 0.00276 3.13837 -3.13895 -0.00334 -0.00004 3.14154 -3.14149 0.00010 0.00001 -3.14155 -3.14158 0.00005 -3.14157 -0.00005 -0.00001 3.14150 -0.00069 0.00012 0.00021 0.00040 0.00015 0.00044 0.00018 0.00040 0.00023 0.00004 0.00005 0.00003 0.00021 0.00016 0.00017 -0.00004 0.00002 -0.00005 0.00003 0.00004 0.00010 -0.00014 -0.00002 0.00001 0.00002 0.00008 -0.00010 0.00002 -0.00014 0.00022 -0.00007 -0.00014 0.00025 -0.00012 -0.00017 0.00018 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00017 0.00018 -0.00016 0.00019 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00346 0.00017 0.00079 0.00069 -0.00083 0.00142 0.00081 0.00174 0.00000 0.00003 0.00026 0.00007 0.00012 0.00039 -0.00021 -0.00057 0.00124 -0.00021 -0.00103 -0.00068 -0.00056 0.00124 -0.00020 0.00062 -0.00042 0.00081 -0.00035 -0.00046 -0.00057 0.00117 -0.00060 -0.00027 0.00062 -0.00037 -0.00270 0.00290 0.00016 0.00028 -0.00005 -0.00013 -0.00011 0.00002 -0.00024 -0.00010 -0.00273 0.00291 -0.00261 0.00302 0.00004 0.00004 -0.00011 -0.00010 0.00000 -0.00003 -0.00001 -0.00004 -0.00003 0.00005 0.00000 0.00008 -0.00174 -0.00025 -0.00049 -0.00021 0.00066 0.00071 -0.00042 -0.00060 0.00014 0.00002 -0.00016 -0.00003 0.00001 0.00008 0.00108 0.00034 -0.00051 -0.00024 0.00076 0.00042 0.00139 -0.00182 -0.00001 -0.00038 0.00039 0.00021 -0.00070 0.00049 -0.00034 0.00079 -0.00044 -0.00022 0.00037 -0.00014 -0.00006 0.00008 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00011 -0.00005 0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00520 -0.00008 0.00030 0.00048 -0.00016 0.00213 0.00039 0.00114 0.00014 0.00005 0.00010 0.00004 0.00013 0.00047 0.00087 -0.00023 0.00072 -0.00046 -0.00027 -0.00026 0.00083 -0.00057 -0.00021 0.00024 -0.00003 0.00101 -0.00105 0.00003 -0.00092 0.00196 -0.00104 -0.00049 0.00100 -0.00050 -0.00276 0.00298 0.00016 0.00027 -0.00005 -0.00013 -0.00012 0.00002 -0.00023 -0.00009 -0.00276 0.00302 -0.00266 0.00312 0.00004 0.00004 -0.00010 -0.00010 -0.00001 -0.00004 -0.00001 -0.00005 -0.00002 0.00005 0.00001 0.00009 3.45288 2.61988 1.88222 2.37378 2.58531 2.52097 2.67444 2.83644 2.67180 2.06515 2.66773 2.06767 2.67564 2.06449 1.89913 2.05284 2.14040 2.08076 2.06202 2.06563 2.08005 2.13750 2.08452 2.10500 2.09366 2.04230 2.12985 2.11104 2.04470 2.05780 2.18068 2.14497 1.98281 2.15540 0.00009 3.14148 -0.00001 3.14158 3.14159 0.00000 0.00001 -3.14159 -3.14158 0.00001 -0.00001 3.14138 3.14158 -0.00021 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000695 0.000167 0.004355 0.001306 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.145427e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 3 4 4 5 5 6 6 7 7 8 8 9 10 14 10 5 9 6 10 7 11 8 12 9 13 1.8299 1.3864 0.9959 1.2559 1.3682 1.3329 1.415 1.5004 1.4138 1.0928 1.4116 1.0941 1.4158 1.0922 -DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 10 5 4 4 6 5 5 7 6 6 8 7 7 9 1 1 4 2 2 3 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 14 9 6 10 10 7 11 11 8 12 12 9 13 13 4 8 8 3 5 5 108.7625 117.6321 122.5946 119.245 118.1605 118.3667 119.1307 122.5026 119.4462 120.5941 119.9597 116.9569 122.0911 120.952 117.2054 117.791 125.0036 122.9258 113.549 123.5242 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-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 14 14 9 9 5 5 4 4 10 10 4 4 6 6 5 5 11 11 6 6 12 12 7 7 13 2 2 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 10 10 5 5 9 9 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 3 5 6 10 1 8 7 11 7 11 2 3 2 3 8 12 8 12 9 13 9 13 1 4 1 0.163 179.8226 -0.0094 179.984 180.0028 0.0074 0.0071 -180.001 -179.9864 0.0055 0.158 179.8152 180.1516 -0.1911 -0.0025 179.9972 180.006 0.0056 0.0005 -179.9974 -179.9992 0.0029 -179.9985 -0.0031 -0.0005 -DE/DX = -0.0002|-DE/DX = 0.0002|-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 = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 0 153.5227 AuxInfo=1/0/N:7,6,8,5,9,10,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,10.1/rA:14ClOO1N2C3C3C3C3C3C3HHHH/rB:;;;s4;s5;s6;s7;s1s4s8;s2s3s5;s6;s7;s8;s2;/rC:;;;;;;;;;;;;;; 0.000000 4.867668 0.000000 6.135261 2.272973 0.000000 2.592986 2.561889 3.542696 0.000000 3.848611 2.341371 2.392549 1.351800 0.000000 4.443153 3.628916 2.874487 2.417433 1.385572 0.000000 3.977227 4.717159 4.259687 2.795160 2.378438 1.390557 0.000000 2.705202 4.843862 5.019667 2.417537 2.728715 2.405132 1.390358 0.000000 1.715846 3.913464 4.679798 1.351895 2.297490 2.728578 2.378219 1.385526 0.000000 4.959817 1.361976 1.236428 2.375287 1.452556 2.461023 3.718895 4.180712 3.608357 0.000000 5.527588 4.047387 2.631328 3.398956 2.167361 1.084785 2.148264 3.388586 3.813329 2.715669 0.000000 4.854456 5.706104 4.952935 3.880976 3.370234 2.151389 1.085816 2.151250 3.370057 4.607022 2.476617 0.000000 2.895480 5.890870 6.091497 3.396664 3.813466 3.391071 2.151941 1.084846 2.163687 5.265229 4.288381 2.482397 0.000000 5.809972 0.981143 2.385091 3.542747 3.207506 4.394799 5.578927 5.798477 4.894465 1.952165 4.638632 6.523271 6.854851 0.000000 2.1568855 0.7743356 0.5697808 -10.00723 -9.97421 -9.94924 -9.94744 -9.93993 -9.19989 -7.02527 -7.01211 -7.01075 -1.03919 -0.95101 -0.92205 -0.82110 -0.77362 -0.72477 -0.65259 -0.59815 -0.56693 -0.51310 -0.48437 -0.45931 -0.43090 -0.42764 -0.41574 -0.39306 -0.38924 -0.36778 -0.33698 -0.32230 -0.29012 -0.28546 -0.28265 -0.25292 -0.25007 -0.22825 -0.11304 -0.07985 -0.01112 0.01789 0.04171 0.08318 0.09235 0.11141 0.12937 0.16124 0.17044 0.18850 0.20193 0.23135 0.23522 0.25451 0.27064 0.27079 0.31114 0.31322 0.32371 0.33921 0.34666 0.36123 0.36567 0.38765 0.38876 0.41481 0.42344 0.44880 0.45253 0.49370 0.52275 0.54740 0.58111 0.59726 0.60183 0.60532 0.64548 0.65980 0.67473 0.68754 0.71640 0.72017 0.76739 0.78329 0.79415 0.82528 0.84610 0.87217 0.91180 0.93202 0.97891 1.02723 1.07187 1.12642 1.20466 1.27676 1.36411 1.43429 1.58920 1.71997 5.86063 5.88415 5.89280 8.85611 22.24458 22.42182 22.48084 22.57046 22.62663 22.72949 31.51258 41.46628 41.53431 217.77426 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 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 -100.71861 -18.81220 -18.77096 -14.02874 -10.04339 -10.00723 -9.97421 -9.94924 -9.94744 -9.93993 -9.19989 -7.02527 -7.01211 -7.01075 -1.03919 -0.95101 -0.92205 -0.82110 -0.77362 -0.72477 -0.65259 -0.59815 -0.56693 -0.51310 -0.48437 -0.45931 -0.43090 -0.42764 -0.41574 -0.39306 -0.38924 -0.36778 -0.33698 -0.32230 -0.29012 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0.00580 0.01075 -0.00816 0.00136 0.00267 -0.01446 -0.03668 -0.03355 0.08472 0.05362 0.01541 0.05003 0.00000 0.01573 -0.04202 0.00004 -0.02190 0.02548 0.09615 -0.00001 0.00005 -0.00605 0.00006 -0.02298 0.00002 -0.00390 0.00001 -0.00009 -0.00061 -0.11810 1.37747 -0.00169 0.14147 -0.00992 -0.20619 0.90866 0.00407 -0.29996 0.15929 -0.25031 0.00085 -0.63153 0.05381 0.32574 0.35897 0.00086 -0.16804 0.27694 -0.00145 -0.09435 -0.18238 0.16206 -0.00151 -0.64392 0.00249 0.22001 -0.15406 0.31302 0.31391 -0.05311 -0.17313 0.00045 -0.10596 -0.01810 -0.23222 -0.06681 0.00010 -0.00055 0.28282 -0.12636 -0.67983 -0.39481 0.00140 0.04178 -1.69749 0.30719 -0.60345 -0.07314 0.64338 1.03151 0.32490 -0.13438 -0.55273 -0.43265 0.28968 0.02997 -0.28042 0.44280 0.00001 0.00616 -0.02052 -0.06583 -0.01952 0.03285 -0.03024 0.06603 -0.04533 0.04136 -0.01536 -0.00079 -0.00209 -0.01337 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74383 1.22402 0.97462 1.00948 1.09445 0.90946 1.79512 1.79194 1.80170 0.22724 0.22748 0.22748 0.83396 0.79400 0.90922 0.74728 0.69657 0.94609 1.13231 0.85939 0.95558 0.87300 1.13322 1.07831 1.25724 0.31505 0.27490 0.50141 1.13250 0.85919 0.97464 0.84608 1.15279 1.22201 1.01556 0.27820 0.38176 0.37123 1.15976 0.83023 0.89330 0.74397 0.94189 1.15781 0.82958 -0.16344 0.23673 0.25604 1.17430 0.81396 0.77444 0.35422 0.89840 0.92355 0.80387 -0.06623 0.09504 0.22163 1.17433 0.81405 0.75780 0.51125 0.95221 0.94350 0.74752 0.08793 0.09391 0.20833 1.17440 0.81412 0.76341 0.48456 0.92989 0.95782 0.73298 -0.06399 0.13307 0.22360 1.17434 0.81411 0.75868 0.47698 0.96645 0.90850 0.76536 0.15138 -0.10585 0.21319 1.17433 0.81407 0.76568 0.55414 0.87359 0.89677 0.82542 0.06742 0.12322 0.23594 1.17454 0.81388 0.81193 0.16505 0.94084 0.80779 0.74100 0.14217 0.08872 0.16562 0.51142 0.20131 0.51721 0.22640 0.51340 0.22293 0.47847 0.13556 -1.2501 2.4122 0.0017 2.7169 -61.3117 -59.9293 -64.0834 -11.5687 0.0021 -0.0019 0.4631 1.8455 -2.3086 -11.5687 0.0021 -0.0019 44.9919 49.4654 -0.0012 24.8442 -11.8128 0.0240 22.4082 7.8613 0.0106 -0.0130 -1518.7348 -624.7053 -64.0850 -221.0361 0.0258 -114.6986 -0.0171 -0.0146 -0.0104 -310.2051 -269.3367 -130.7790 -0.0318 0.0121 -26.2588 0 0 0 0 0 0 0 0 0 0 0 0 0 0 153.5227 AuxInfo=1/0/N:7,6,8,5,9,10,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,10.1/rA:14ClOO1N2C3C3C3C3C3C3HHHH/rB:;;;s4;s5;s6;s7;s1s4s8;s2s3s5;s6;s7;s8;s2;/rC:;;;;;;;;;;;;;; 0.000000 5.156728 0.000000 6.345435 2.322136 0.000000 2.712122 2.723809 3.635157 0.000000 3.990780 2.415677 2.430999 1.368175 0.000000 4.578601 3.708481 2.868834 2.441335 1.415049 0.000000 4.091447 4.845013 4.280528 2.825253 2.429429 1.413780 0.000000 2.787329 5.005203 5.077711 2.438495 2.780107 2.440038 1.411650 0.000000 1.829942 4.056720 4.738199 1.332911 2.310876 2.748666 2.410260 1.415820 0.000000 5.179602 1.386427 1.255892 2.475635 1.500375 2.501490 3.794679 4.280440 3.687162 0.000000 5.669490 4.045213 2.532468 3.412437 2.168443 1.092804 2.203033 3.448085 3.839840 2.680529 0.000000 4.962234 5.832082 4.963983 3.919376 3.430455 2.184145 1.094140 2.175444 3.412201 4.682555 2.557931 0.000000 2.911818 6.056011 6.158465 3.410916 3.871287 3.445301 2.196361 1.092234 2.188199 5.371646 4.379483 2.538422 0.000000 6.134351 0.995866 2.391975 3.715112 3.270067 4.441712 5.679374 5.951745 5.047588 1.949902 4.584194 6.613317 7.015703 0.000000 2.1125438 0.7179822 0.5358613 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= 114 114 114 114 114 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 2628 NPrTT= 13424 LenC2= 2438 LenP2D= 8721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.40D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -895.456507020407 -895.405641507405 0.050865513002 -895.576842858580 -0.171201351176 -895.500308910219 0.076533948361 -895.641875073353 -0.141566163134 -895.660219622937 -0.018344549585 -895.661164657415 -0.000945034478 -895.661395649463 -0.000230992048 -895.661411105322 -0.000015455859 -895.661413772120 -0.000002666798 -895.661362831675 0.000050940445 -895.661362674400 0.000000157276 -895.661362935333 -0.000000260934 -895.661362978784 -0.000000043450 -895.661363001076 -0.000000022293 -895.661363002606 -0.000000001529 -895.661363002655 -0.000000000049 -895.661363002665 -0.000000000010 -895.661363002676 -0.000000000011 -895.661363003 19 8.931719885298e+02 -3.229677809912e+03 8.821251154548e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24035491. IVT= 60338 IEndB= 60338 NGot= 402653184 MDV= 379564556 LenX= 379564556 LenY= 379550659 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.91827838e-01 9.49043496e-01 6.79331182e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 8 8 7 6 6 6 6 6 6 1 1 1 1 -0.035034790 -0.032308116 -0.000003855 -0.009278480 -0.021762884 -0.000024230 0.023091466 0.023946614 -0.000043044 -0.016741109 0.000033083 -0.000015173 -0.005429410 -0.010074645 -0.000032088 0.005262720 0.019994891 0.000006547 -0.003556667 0.014817208 0.000000712 -0.017282005 0.011525359 -0.000013282 0.036281179 0.000089661 0.000016656 0.012269848 -0.011115417 0.000103463 0.007449520 -0.000010375 -0.000006927 -0.002290545 0.005339231 0.000007021 -0.006264140 -0.000728283 0.000003516 0.011522411 0.000253673 0.000000683 0.036281179 0.013176778 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -895.673325771969 -895.673401677355 -0.000075905386 -895.673400320082 0.000001357273 -895.673402567598 -0.000002247516 -895.673402628889 -0.000000061290 -895.673402702215 -0.000000073327 -895.673402708111 -0.000000005896 -895.673402708359 -0.000000000247 -895.673402708374 -0.000000000015 -895.673402708382 -0.000000000008 -895.673402708 10 8.924582383128e+02 -3.202178736622e+03 8.687934072858e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24034301. IVT= 60338 IEndB= 60338 NGot= 402653184 MDV= 379564556 LenX= 379564556 LenY= 379550659 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 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 -100.711770 -18.823393 -18.780788 -14.038121 -10.054673 -10.016666 -9.987813 -9.958536 -9.957058 -9.949427 -9.190702 -7.016514 -7.003060 -7.002097 -1.033291 -0.950986 -0.918821 -0.792214 -0.769702 -0.721001 -0.645816 -0.594940 -0.570451 -0.509363 -0.480242 -0.458073 -0.425428 -0.423808 -0.417471 -0.391373 -0.388892 -0.370676 -0.345218 -0.312285 -0.292054 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-0.00003 -0.00002 0.00007 0.00006 0.00002 0.00000 0.00001 0.09231 -0.08834 -0.01329 0.01604 0.00827 -0.03846 -0.10438 -0.06424 0.14872 0.10415 -0.01143 0.07174 0.00184 -0.07977 0.03546 -0.01753 0.00013 0.04883 0.13990 -0.00010 0.00012 -0.00009 0.00504 0.00431 -0.00007 -0.00611 0.00000 -0.00001 -0.00855 -0.00018 0.19907 0.00105 0.01507 -0.01325 -0.04634 -0.08447 -0.03759 -0.04599 0.04022 -0.02664 -0.00021 -0.07846 0.02950 0.00040 0.01905 -0.00016 0.04760 -0.01479 0.00005 -0.00420 0.04360 -0.00317 -0.00017 -0.06175 -0.00023 -0.14895 -0.03286 0.06149 -0.04691 -0.04600 0.00601 -0.14596 0.14724 -0.00159 0.21900 0.05584 -0.00244 -0.00224 -0.04141 -0.12798 0.38473 0.00598 0.17604 0.01261 0.69622 -0.31300 0.10579 0.20087 -0.67077 -0.41121 -0.21780 -0.19547 -0.43781 0.26803 0.03605 -0.00382 0.41032 -0.52506 0.00004 -0.00071 -0.00313 -0.00593 -0.00361 -0.00551 0.00439 0.00535 0.00692 -0.00488 0.00347 -0.02788 0.01543 -0.00100 0.00003 0.00041 -0.00004 -0.00002 -0.00126 0.00063 0.00142 0.00054 0.00024 0.00037 0.00083 0.00012 0.00000 -0.00006 0.00659 0.00818 -0.00740 0.00171 -0.00035 -0.01387 -0.03721 -0.02592 0.08193 0.05868 0.00069 0.05119 0.00098 -0.04126 0.03238 -0.01407 0.00002 0.02989 0.09828 -0.00002 0.00005 -0.00032 0.00531 -0.01499 -0.00002 0.00891 0.00018 0.00005 -0.05029 -0.00121 1.31767 0.00758 0.17290 -0.04314 -0.29668 -0.75494 -0.01473 -0.43200 0.37770 -0.05242 -0.00223 -0.60524 -0.09355 0.00161 -0.62357 0.00927 -0.00493 0.35422 0.00502 -0.17555 0.03931 -0.00201 -0.00096 -0.48173 -0.00386 -0.29672 -0.16118 0.47075 -0.16886 -0.05129 -0.11776 -0.03713 -0.29978 0.00657 0.28097 -0.02167 0.00081 0.00285 0.40492 0.05312 -0.81506 0.00349 0.05572 0.20904 -1.53155 0.43172 -0.57044 -0.19729 0.75605 0.78239 -0.59494 -0.20106 -0.68252 0.21481 0.18632 0.06384 -0.21038 0.39539 -0.00010 0.00056 -0.01997 -0.06049 -0.02291 0.03601 -0.03585 -0.06995 -0.03364 0.03115 -0.00541 -0.00595 -0.00271 -0.01230 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74385 1.22399 0.97490 1.01002 1.09357 0.91820 1.79270 1.79259 1.80188 0.22799 0.22801 0.22786 0.79610 0.79491 0.90690 0.75534 0.76110 0.96994 1.13238 0.85932 0.95944 0.88831 1.10734 1.07497 1.25809 0.30473 0.29320 0.50279 1.13255 0.85915 0.97751 0.85501 1.16022 1.19450 1.01660 0.29703 0.36897 0.37748 1.15970 0.83035 0.88715 0.73427 0.94310 1.16221 0.83711 -0.17994 0.24155 0.25996 1.17438 0.81404 0.76985 0.40279 0.87682 0.90468 0.79818 -0.05601 0.09313 0.22531 1.17439 0.81408 0.75875 0.53415 0.94591 0.92982 0.73505 0.07683 0.08282 0.21415 1.17445 0.81416 0.76315 0.50150 0.91630 0.95109 0.72901 -0.05698 0.13322 0.22857 1.17441 0.81414 0.76093 0.49967 0.96120 0.89272 0.75234 0.15138 -0.11093 0.21915 1.17444 0.81413 0.75879 0.59309 0.85588 0.86268 0.81141 0.06041 0.13080 0.23024 1.17463 0.81392 0.80992 0.21499 0.92219 0.79661 0.72699 0.13843 0.07767 0.17096 0.50682 0.20850 0.51247 0.23321 0.50908 0.22559 0.47274 0.13993 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O O N C C C C C C H H H H -0.019840 -0.380563 -0.239013 0.124533 -0.003176 -0.265952 -0.154451 -0.115008 -0.291886 0.153695 0.284686 0.254317 0.265329 0.387328 0.00000 -2.35685889e-01 1.09469061e+00 -5.45434539e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5991 2.7824 -0.0014 2.8462 -61.3287 -61.0552 -64.6476 -12.5929 0.0014 0.0089 1.0152 1.2886 -2.3038 -12.5929 0.0014 0.0089 61.3168 54.0723 -0.0931 26.6508 -9.4009 -0.0587 24.9394 8.3718 -0.0601 0.0316 -1620.0590 -647.7445 -65.1715 -247.6849 -0.0678 -125.1737 0.0863 -0.0223 0.0541 -337.5114 -291.8526 -134.3242 0.0915 -0.0483 -29.8735 0 -895.6734027 9.742E-9 2.871E-4 0.7547466,0.9580481,-1.7127947,-9.3624769,0.0010078,0.0066093 C01 [X(C6H4Cl1N1O2)] -0.2356859 1.0946906 -0.0005454 @ 0.000566797 0.000414555 -0.000000365 0.000045528 0.000044275 0.000196445 0.000312439 0.000263725 0.000268894 0.000335177 -0.000309250 0.000049360 -0.000250727 0.000213654 0.000209934 0.000229823 -0.000067863 0.000023640 -0.000231696 0.000198964 -0.000016079 0.000229234 0.000051759 -0.000000960 -0.001030628 -0.000491718 -0.000035022 -0.000196161 -0.000423343 -0.000705990 -0.000050368 0.000115315 -0.000005720 -0.000007052 0.000027107 -0.000000336 -0.000144603 0.000083640 0.000006636 0.000192237 -0.000120819 0.000009563 153.5227 AuxInfo=1/0/N:7,6,8,5,9,10,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,10.1/rA:14ClOO1N2C3C3C3C3C3C3HHHH/rB:;;;s4;s5;s6;s7;s1s4s8;s2s3s5;s6;s7;s8;s2;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000020812 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C6H4ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 153.5227 0 1 AuxInfo=1/0/N:7,6,8,5,9,10,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,10.1/rA:14ClOO1N2C3C3C3C3C3C3HHHH/rB:;;;s4;s5;s6;s7;s1s4s8;s2s3s5;s6;s7;s8;s2;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12204.inp" -scrdir="/scratch/" chk=000020812-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000020812 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 16 16 14 12 12 12 12 12 12 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 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 (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| 0.000905 0.000278 0.007144 0.002539 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.294834e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 545.2536776505 116 268 116 40 40 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 153.5227 AuxInfo=1/0/N:7,6,8,5,9,10,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,10.1/rA:14ClOO1N2C3C3C3C3C3C3HHHH/rB:;;;s4;s5;s6;s7;s1s4s8;s2s3s5;s6;s7;s8;s2;/rC:;;;;;;;;;;;;;; 0.000000 5.156728 0.000000 6.345436 2.322136 0.000000 2.712122 2.723810 3.635158 0.000000 3.990780 2.415676 2.431000 1.368175 0.000000 4.578601 3.708481 2.868835 2.441335 1.415049 0.000000 4.091447 4.845012 4.280528 2.825253 2.429429 1.413779 0.000000 2.787330 5.005203 5.077711 2.438494 2.780107 2.440037 1.411650 0.000000 1.829942 4.056719 4.738199 1.332910 2.310875 2.748665 2.410260 1.415820 0.000000 5.179602 1.386427 1.255893 2.475635 1.500374 2.501490 3.794678 4.280439 3.687161 0.000000 5.669490 4.045212 2.532468 3.412437 2.168443 1.092804 2.203032 3.448085 3.839839 2.680528 0.000000 4.962234 5.832082 4.963983 3.919377 3.430456 2.184145 1.094140 2.175444 3.412201 4.682554 2.557931 0.000000 2.911818 6.056012 6.158466 3.410916 3.871287 3.445301 2.196361 1.092234 2.188200 5.371646 4.379483 2.538422 0.000000 6.134351 0.995866 2.391975 3.715112 3.270067 4.441712 5.679374 5.951744 5.047588 1.949902 4.584193 6.613317 7.015703 0.000000 C6H4ClNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 153.5227 AuxInfo=1/0/N:7,6,8,5,9,10,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,10.1/rA:14ClOO1N2C3C3C3C3C3C3HHHH/rB:;;;s4;s5;s6;s7;s1s4s8;s2s3s5;s6;s7;s8;s2;/rC:;;;;;;;;;;;;;; 2.1125439 0.7179822 0.5358612 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= 2628 NPrTT= 13424 LenC2= 2438 LenP2D= 8721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.40D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -895.477457156022 -895.389264616342 0.088192539680 -895.585462931870 -0.196198315528 -895.490415473327 0.095047458543 -895.655556779907 -0.165141306580 -895.671347745449 -0.015790965542 -895.673026630006 -0.001678884556 -895.673311611347 -0.000284981341 -895.673336703131 -0.000025091785 -895.673339693737 -0.000002990605 -895.673398903519 -0.000059209782 -895.673398525403 0.000000378116 -895.673399031706 -0.000000506303 -895.673399070896 -0.000000039190 -895.673399090635 -0.000000019739 -895.673399092086 -0.000000001450 -895.673399092102 -0.000000000016 -895.673399092116 -0.000000000014 -895.673399092117 -0.000000000001 -895.673399092 19 8.924584977819e+02 -3.202179481079e+03 8.687939065547e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24034489. IVT= 60526 IEndB= 60526 NGot= 402653184 MDV= 379564368 LenX= 379564368 LenY= 379550471 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= 6786 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 402652924 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24021363. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 6.76D-15 2.22D-09 XBig12= 2.83D+02 7.73D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 6.76D-15 2.22D-09 XBig12= 1.01D+02 2.50D+00. 42 vectors produced by pass 2 Test12= 6.76D-15 2.22D-09 XBig12= 7.16D-01 1.65D-01. 42 vectors produced by pass 3 Test12= 6.76D-15 2.22D-09 XBig12= 1.00D-03 4.22D-03. 38 vectors produced by pass 4 Test12= 6.76D-15 2.22D-09 XBig12= 2.26D-07 7.22D-05. 10 vectors produced by pass 5 Test12= 6.76D-15 2.22D-09 XBig12= 2.03D-11 5.28D-07. 2 vectors produced by pass 6 Test12= 6.76D-15 2.22D-09 XBig12= 3.92D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 218 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.040 -4.184 96.363 0.002 0.011 32.997 252.030 -23.816 204.300 -0.014 0.053 46.915 (Enter /mnt/data/applications/G09/g09/l716.exe) PT282.400S 2017-04-26T19:25:15.000+02:00 -100.71175 -18.82339 -18.78078 -14.03811 -10.05467 -10.01665 -9.98780 -9.95853 -9.95705 -9.94942 -9.19068 -7.01650 -7.00304 -7.00208 -1.03329 -0.95098 -0.91881 -0.79221 -0.76970 -0.72100 -0.64581 -0.59494 -0.57045 -0.50936 -0.48024 -0.45807 -0.42542 -0.42380 -0.41747 -0.39137 -0.38888 -0.37067 -0.34521 -0.31228 -0.29206 -0.28711 -0.27890 -0.25854 -0.25208 -0.23599 -0.12070 -0.08489 -0.02681 -0.02635 0.03033 0.06781 0.08842 0.10766 0.11925 0.13862 0.16596 0.18140 0.19091 0.21841 0.23613 0.24443 0.25343 0.26932 0.30920 0.31191 0.31424 0.32999 0.34357 0.35012 0.35597 0.37090 0.38358 0.40634 0.41788 0.42987 0.44511 0.48108 0.50747 0.54535 0.55688 0.57075 0.59243 0.59956 0.63011 0.65559 0.66464 0.68530 0.70366 0.71924 0.75691 0.78372 0.78566 0.82123 0.83491 0.86171 0.90698 0.92479 0.97918 1.02227 1.05195 1.12120 1.16574 1.24018 1.35150 1.42115 1.57182 1.70546 5.86667 5.88945 5.90102 8.80101 22.23961 22.41478 22.46561 22.54754 22.59853 22.69675 31.49975 41.45107 41.52133 217.70285 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O O N C C C C C C H H H H -0.019835 -0.380568 -0.239030 0.124364 -0.003042 -0.265989 -0.154490 -0.115065 -0.291727 0.153734 0.284671 0.254340 0.265317 0.387318 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl O O N C C C C C C -0.019835 0.006750 -0.239030 0.124364 -0.003042 0.018682 0.099851 0.150252 -0.291727 0.153734 0.00000 5.08847977e-02 1.11866414e+00 5.44206962e-04 1.26039502e+02 -4.18435858e+00 9.63631849e+01 2.32533250e-03 1.07817763e-02 3.29971414e+01 -13.6026 -4.4953 -3.1419 -0.0010 0.0024 0.0033 47.1699 145.2055 148.6117 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 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 47.1649 145.2033 148.6098 166.2821 294.5789 354.4381 382.8254 428.6547 494.0995 510.9229 595.2709 622.0309 659.8459 710.7962 751.0384 801.9872 822.0599 934.8381 945.6797 1005.4720 1032.8213 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