Gaussian 09 GINC-KIMIK2132 CBGUSER 000065522 EM64L-G09RevD.01 29-May-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 160.96889999999996 0 1 AuxInfo=1/0/N:7,8,9,6,1,2,5,3,4/E:(2,3)(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,8.2,9.2/rA:12ClClN2N2NC3C3C3C3HHH/rB:;;;;s3s4s5;;s1s3s7;s2s4s7;s7;s5;s5;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8632.inp" -scrdir="/scratch/" chk=000065522.chk nprocshared=8 mem=31GB #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 000065522 1 2 3 4 5 6 7 8 9 10 11 12 35 35 14 14 14 12 12 12 12 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 2 2 2 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 3 4 4 5 5 5 7 7 7 8 9 6 8 6 9 6 11 12 8 9 10 1.7152 1.7151 1.3467 1.3492 1.3466 1.3492 1.4118 1.0107 1.0105 1.3797 1.38 1.0834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 6 11 3 3 4 8 8 9 1 1 3 2 2 4 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 8 9 11 12 12 4 5 5 9 10 10 3 7 7 4 7 7 114.957 114.9541 119.4571 119.4589 121.0841 126.946 116.5205 116.5335 115.6433 122.1806 122.1761 114.9505 121.2985 123.751 114.968 121.2834 123.7486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 9 9 6 6 11 11 12 12 9 9 10 10 8 8 10 10 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 6 6 8 8 6 6 9 9 6 6 6 6 8 8 8 8 9 9 9 9 4 5 1 7 3 5 2 7 3 4 3 4 1 3 1 3 2 4 2 4 0.0144 -179.9909 179.998 0.006 -0.0148 179.9905 179.9658 -0.0051 179.99 -0.0148 0.016 -179.9887 179.9856 -0.0228 0.0179 -179.9906 -179.9468 0.0224 0.021 179.9901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 59 100 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 12 12 12 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= 2346 NPrTT= 11521 LenC2= 2155 LenP2D= 7520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.09D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01536 0.01536 0.02025 0.02355 0.02357 0.02357 0.02360 0.02368 0.02392 0.14554 0.16000 0.16000 0.16230 0.24988 0.25000 0.25000 0.25000 0.25692 0.27936 0.34132 0.35651 0.45717 0.45868 0.45896 0.47614 0.47771 0.52325 0.54125 0.55650 0.56902 RFO step: Lambda=-9.59776245D-06 EMin= 1.53568835D-02 1 2 0.00090058 0.00000029 0.00000023 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3.43291 3.43290 2.60616 2.53047 2.60617 2.53047 2.58305 1.92204 1.92205 2.67319 2.67317 2.05743 2.02207 2.02208 2.08085 2.08085 2.12149 2.18080 2.05119 2.05119 1.98363 2.14978 2.14978 2.04185 2.06244 2.17890 2.04184 2.06245 2.17889 -0.00004 3.14153 3.14159 0.00003 0.00000 -3.14158 -3.14158 0.00007 -3.14154 0.00004 -0.00004 3.14154 -3.14153 0.00003 -0.00001 3.14155 3.14156 -0.00008 0.00004 3.14159 0.00033 0.00033 -0.00126 -0.00049 -0.00127 -0.00049 -0.00021 -0.00011 -0.00011 -0.00065 -0.00065 -0.00018 -0.00001 -0.00001 0.00004 0.00004 -0.00008 0.00025 -0.00012 -0.00012 -0.00017 0.00008 0.00008 -0.00012 0.00015 -0.00003 -0.00012 0.00015 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00112 0.00113 0.00014 -0.00051 0.00014 -0.00051 0.00023 -0.00002 -0.00002 -0.00013 -0.00013 -0.00021 0.00006 0.00006 0.00013 0.00013 -0.00026 -0.00049 0.00025 0.00025 -0.00070 0.00035 0.00035 -0.00007 -0.00046 0.00053 -0.00007 -0.00046 0.00053 0.00000 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00086 0.00087 -0.00238 -0.00065 -0.00239 -0.00065 -0.00078 -0.00021 -0.00021 -0.00106 -0.00104 -0.00041 -0.00019 -0.00020 0.00016 0.00016 -0.00033 0.00092 -0.00046 -0.00046 -0.00001 0.00001 0.00001 -0.00042 0.00068 -0.00026 -0.00042 0.00067 -0.00025 0.00003 0.00009 0.00002 -0.00004 0.00003 -0.00002 0.00001 -0.00010 -0.00009 -0.00003 0.00000 0.00006 -0.00008 -0.00001 -0.00002 0.00005 -0.00002 0.00009 -0.00008 0.00003 0.00199 0.00200 -0.00224 -0.00116 -0.00225 -0.00115 -0.00055 -0.00023 -0.00024 -0.00119 -0.00117 -0.00062 -0.00013 -0.00014 0.00029 0.00029 -0.00059 0.00042 -0.00021 -0.00021 -0.00071 0.00035 0.00036 -0.00050 0.00022 0.00028 -0.00050 0.00021 0.00028 0.00003 0.00008 0.00002 -0.00004 0.00004 -0.00002 0.00000 -0.00010 -0.00008 -0.00003 0.00000 0.00005 -0.00007 -0.00001 -0.00001 0.00005 -0.00001 0.00009 -0.00007 0.00002 3.43490 3.43490 2.60392 2.52932 2.60392 2.52932 2.58250 1.92182 1.92182 2.67200 2.67200 2.05682 2.02194 2.02194 2.08114 2.08114 2.12091 2.18123 2.05098 2.05098 1.98292 2.15013 2.15014 2.04135 2.06266 2.17917 2.04135 2.06266 2.17918 -0.00002 -3.14157 -3.14158 -0.00001 0.00003 3.14159 -3.14157 -0.00003 3.14157 0.00001 -0.00003 -3.14159 3.14158 0.00002 -0.00002 -3.14159 3.14155 0.00001 -0.00003 -3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001268 0.000322 0.002227 0.000901 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.252377e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 3 4 4 5 5 5 7 7 7 8 9 6 8 6 9 6 11 12 8 9 10 1.8166 1.8166 1.3791 1.3391 1.3791 1.3391 1.3669 1.0171 1.0171 1.4146 1.4146 1.0887 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0013|-DE/DX = -0.0005|-DE/DX = -0.0013|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = -0.0006|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 6 6 6 6 11 3 3 4 8 8 9 1 1 3 2 2 4 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 8 9 11 12 12 4 5 5 9 10 10 3 7 7 4 7 7 115.856 115.8565 119.2237 119.2238 121.5526 124.9509 117.5246 117.5245 113.6537 123.173 123.1732 116.9894 118.169 124.8416 116.989 118.1697 124.8413 -DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 8 8 6 6 9 9 6 6 11 11 12 12 9 9 10 10 8 8 10 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 6 6 8 8 6 6 9 9 6 6 6 6 8 8 8 8 9 9 9 4 5 1 7 3 5 2 7 3 4 3 4 1 3 1 3 2 4 2 -0.0025 -180.0034 -180.0002 0.0015 -0.0001 180.0008 -179.999 0.0039 180.0033 0.0024 -0.002 -180.0029 180.0035 0.0017 -0.0008 -180.0026 179.9983 -0.0047 0.0026 -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 0 160.96889999999996 AuxInfo=1/0/N:7,8,9,6,1,2,5,3,4/E:(2,3)(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,8.2,9.2/rA:12ClClN2N2NC3C3C3C3HHH/rB:;;;;s3s4s5;;s1s3s7;s2s4s7;s7;s5;s5;/rC:;;;;;;;;;;;; 0.000000 5.404800 0.000000 2.591228 4.442806 0.000000 4.442997 2.591391 2.409800 0.000000 4.933817 4.934062 2.346240 2.346290 0.000000 3.831612 3.831541 1.346739 1.346605 1.411800 0.000000 2.702581 2.702580 2.406728 2.406988 4.096800 2.685000 0.000000 1.715154 3.945257 1.349210 2.729378 3.559041 2.273198 1.379689 0.000000 3.945531 1.715065 2.729256 1.349205 3.559020 2.273043 1.380018 2.335800 0.000000 2.900073 2.899923 3.388310 3.388520 5.180200 3.768400 1.083400 2.160898 2.161150 0.000000 5.850139 4.971426 3.263166 2.531289 1.010659 2.101898 4.677449 4.368758 3.869762 5.745119 0.000000 4.970890 5.850172 2.531100 3.263075 1.010549 2.101828 4.677188 3.869595 4.368561 5.744861 1.759900 0.000000 1.5829534 0.8628514 0.5584475 -10.02980 -10.01761 -10.01756 -9.93964 -9.20752 -9.20746 -7.03294 -7.03289 -7.01980 -7.01976 -7.01827 -7.01823 -0.96508 -0.88076 -0.85862 -0.81102 -0.79731 -0.72841 -0.61859 -0.60098 -0.52890 -0.50067 -0.46928 -0.46147 -0.43491 -0.41335 -0.40884 -0.36188 -0.34777 -0.29557 -0.28810 -0.28275 -0.27440 -0.26793 -0.23277 -0.22316 -0.08960 -0.05923 -0.00737 0.03586 0.06113 0.06420 0.11578 0.12876 0.15001 0.16293 0.19626 0.21396 0.23145 0.24473 0.28471 0.31036 0.31116 0.31433 0.33420 0.37603 0.38355 0.39023 0.39152 0.40483 0.44391 0.45571 0.47140 0.50417 0.54381 0.55124 0.57184 0.60555 0.61660 0.65441 0.66127 0.67390 0.69034 0.70055 0.70388 0.72866 0.76955 0.79877 0.81054 0.81870 0.92243 0.94610 0.95270 1.04010 1.09219 1.13782 1.24233 1.32650 1.40109 1.42896 5.84719 5.86000 5.87238 5.87524 5.88544 5.89041 8.77074 8.92398 22.28367 22.41993 22.46612 22.67231 31.43302 31.50700 31.50762 217.67431 217.85805 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 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 -100.72635 -100.72631 -14.02773 -14.02353 -14.02350 -10.02980 -10.01761 -10.01756 -9.93964 -9.20752 -9.20746 -7.03294 -7.03289 -7.01980 -7.01976 -7.01827 -7.01823 -0.96508 -0.88076 -0.85862 -0.81102 -0.79731 -0.72841 -0.61859 -0.60098 -0.52890 -0.50067 -0.46928 -0.46147 -0.43491 -0.41335 -0.40884 -0.36188 -0.34777 -0.29557 -0.28810 -0.28275 -0.27440 -0.26793 -0.23277 -0.22316 -0.08960 -0.05923 -0.00737 0.03586 0.06113 0.06420 0.11578 0.12876 0.15001 0.16293 0.19626 0.21396 0.23145 0.24473 0.28471 0.31036 0.31116 0.31433 0.33420 0.37603 0.38355 0.39023 0.39152 0.40483 0.44391 0.45571 0.47140 0.50417 0.54381 0.55124 0.57184 0.60555 0.61660 0.65441 0.66127 0.67390 0.69034 0.70055 0.70388 0.72866 0.76955 0.79877 0.81054 0.81870 0.92243 0.94610 0.95270 1.04010 1.09219 1.13782 1.24233 1.32650 1.40109 1.42896 5.84719 5.86000 5.87238 5.87524 5.88544 5.89041 8.77074 8.92398 22.28367 22.41993 22.46612 22.67231 31.43302 31.50700 31.50762 217.67431 217.85805 -0.00228 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.04151 -0.10921 -0.00001 -0.00155 0.00000 0.00000 0.00000 0.00007 0.00353 0.01174 -0.01136 0.01663 0.01901 -0.01159 0.00523 0.01177 -0.00429 -0.00879 -0.00213 -0.00339 0.00000 0.00497 -0.00601 0.00000 0.00000 -0.00024 -0.00019 -0.00036 0.00000 0.00000 -0.00146 0.00000 0.00000 0.00000 -0.00833 0.00820 -0.00005 0.00000 -0.00155 0.00240 -0.00718 -0.00061 -0.00257 -0.00291 0.00000 -0.00292 0.00600 0.00325 0.00000 0.00124 0.00000 0.00192 -0.00329 0.00000 0.00043 -0.00336 -0.00692 0.00900 0.00445 -0.00001 0.00000 0.00669 -0.00101 -0.00186 0.00284 0.00032 0.00000 0.00000 0.00000 -0.00179 -0.00244 0.00329 -0.00348 -0.00702 -0.00309 0.00366 0.00250 -0.00297 0.00377 0.01708 0.00482 0.01961 -0.00144 -0.00798 -0.00826 0.00180 0.00000 0.00000 -0.00132 0.00142 0.00312 0.00248 0.07828 0.07828 -0.00067 -0.00045 -0.00013 -0.00013 -0.00025 -0.00013 -0.00039 -1.07180 -1.07223 -0.00384 0.67117 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.11701 -0.30780 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0.04202 0.01488 0.01723 -0.02064 -0.00421 0.02365 -0.02165 -0.01146 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 H 1S 2S 11 H 1S 2S 12 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74383 1.22401 0.97471 1.00937 1.09669 0.90546 1.78685 1.80022 1.80154 0.22784 0.22681 0.22741 0.72975 0.89907 0.90796 0.58954 0.85473 0.94003 0.74383 1.22401 0.97471 1.00937 1.09670 0.90546 1.78686 1.80021 1.80154 0.22783 0.22681 0.22741 0.72983 0.89904 0.90795 0.58956 0.85462 0.93998 1.15966 0.83040 0.88431 0.70731 1.08462 0.97736 0.90438 0.16546 -0.01366 0.28856 1.15966 0.83040 0.88431 0.70722 1.08466 0.97741 0.90438 0.16533 -0.01369 0.28853 1.15909 0.83137 0.82194 0.73261 1.00495 0.93915 1.19944 0.18096 0.18879 0.54122 1.17440 0.81437 0.78651 0.23228 0.88790 0.86632 0.79199 0.30298 -0.00650 0.18402 1.17421 0.81418 0.74850 0.41985 0.88601 0.96003 0.84045 -0.14453 0.19799 0.22729 1.17437 0.81410 0.77368 0.48840 0.87788 0.90119 0.80735 0.04947 0.04489 0.23061 1.17437 0.81410 0.77368 0.48849 0.87784 0.90116 0.80731 0.04954 0.04489 0.23063 0.50775 0.21125 0.49079 0.17477 0.49083 0.17472 -0.0014 -1.1786 0.0013 1.1786 -72.4104 -51.7382 -66.2605 -0.0031 0.0007 -0.0030 -8.9407 11.7315 -2.7908 -0.0031 0.0007 -0.0030 -0.0101 -92.8397 0.0122 -0.0011 -17.7497 0.0049 -0.0024 -15.3316 0.0147 0.0010 -1347.1797 -670.4834 -68.1521 -0.0284 -0.0038 -0.0210 -0.0078 -0.0165 0.0174 -349.6182 -237.7653 -167.5631 -0.0035 -0.0064 -0.0012 0 0 0 0 0 0 0 0 0 0 0 0 160.96889999999996 AuxInfo=1/0/N:7,8,9,6,1,2,5,3,4/E:(2,3)(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,8.2,9.2/rA:12ClClN2N2NC3C3C3C3HHH/rB:;;;;s3s4s5;;s1s3s7;s2s4s7;s7;s5;s5;/rC:;;;;;;;;;;;; 0.000000 5.556244 0.000000 2.702061 4.570773 0.000000 4.570766 2.702050 2.446046 0.000000 5.047295 5.047284 2.347915 2.347916 0.000000 3.977884 3.977881 1.379121 1.379123 1.366894 0.000000 2.779822 2.779820 2.441017 2.441004 4.116747 2.749854 0.000000 1.816617 4.056811 1.339068 2.754178 3.546230 2.303441 1.414592 0.000000 4.056807 1.816612 2.754191 1.339068 3.546236 2.303451 1.414582 2.368077 0.000000 2.949771 2.949779 3.426944 3.426934 5.205495 3.838601 1.088748 2.207231 2.207224 0.000000 5.968808 5.075684 3.272446 2.523184 1.017102 2.064077 4.697934 4.362573 3.850721 5.770739 0.000000 5.075705 5.968804 2.523187 3.272451 1.017106 2.064080 4.697944 3.850723 4.362585 5.770748 1.775294 0.000000 1.5073374 0.8192202 0.5307589 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= 110 110 110 110 110 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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= 2346 NPrTT= 11521 LenC2= 2147 LenP2D= 7437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.44D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 109 109 109 109 109 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1237.83714892963 -1237.83468067356 0.002468256069 -1237.98800098601 -0.153320312450 -1237.97201650461 0.015984481401 -1238.01466705542 -0.042650550812 -1238.01576157423 -0.001094518807 -1238.01584993941 -0.000088365180 -1238.01585757853 -0.000007639128 -1238.01585820184 -0.000000623304 -1238.01603059265 -0.000172390809 -1238.01603079516 -0.000000202512 -1238.01603074134 0.000000053818 -1238.01603081215 -0.000000070814 -1238.01603081611 -0.000000003954 -1238.01603081627 -0.000000000159 -1238.01603081628 -0.000000000016 -1238.01603081629 -0.000000000011 -1238.01603082 17 1.234646894014e+03 -4.045955270899e+03 1.014246957591e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21018724. IVT= 57774 IEndB= 57774 NGot= 4160749568 MDV= 4140666839 LenX= 4140666839 LenY= 4140653854 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.46194138e-04 -4.63691472e-01 5.22795687e-04 1 2 3 4 5 6 7 8 9 10 11 12 17 17 7 7 7 6 6 6 6 1 1 1 0.037284749 0.024319725 -0.000007505 -0.037320215 0.024309011 0.000001975 0.014439549 0.009357250 -0.000005463 -0.014551869 0.009448925 0.000010360 -0.000113970 0.031984124 0.000005137 0.000139609 -0.061218763 0.000002056 -0.000223073 0.031156328 -0.000012976 -0.002801885 -0.036021697 0.000023772 0.003064753 -0.035871449 -0.000021243 -0.000007558 0.004672626 0.000008007 -0.005435231 -0.001046480 -0.000001139 0.005525142 -0.001089600 -0.000002982 0.061218763 0.018995393 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1238.02929686444 -1238.02941765415 -0.000120789710 -1238.02939586730 0.000021786849 -1238.02943967333 -0.000043806034 -1238.02944089101 -0.000001217676 -1238.02944097927 -0.000000088261 -1238.02944098535 -0.000000006084 -1238.02944098594 -0.000000000588 -1238.02944098623 -0.000000000286 -1238.02944098623 0.000000000002 -1238.02944099 10 1.234075756818e+03 -4.020349328478e+03 1.001839345208e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21018724. IVT= 57774 IEndB= 57774 NGot= 4160749568 MDV= 4140666839 LenX= 4140666839 LenY= 4140653854 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= 6328 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 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 -100.719720 -100.719719 -14.045913 -14.032978 -14.032976 -10.043535 -10.025099 -10.025089 -9.946662 -9.198735 -9.198698 -7.024605 -7.024605 -7.011085 -7.011083 -7.009960 -7.009960 -0.961725 -0.869447 -0.868728 -0.794753 -0.779100 -0.718617 -0.625150 -0.603235 -0.526346 -0.510298 -0.474129 -0.461631 -0.431005 -0.408082 -0.395474 -0.349484 -0.346101 -0.292468 -0.285348 -0.281653 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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 H 1S 2S 11 H 1S 2S 12 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74385 1.22399 0.97496 1.00988 1.09591 0.91468 1.78669 1.79866 1.80179 0.22842 0.22738 0.22775 0.72029 0.87378 0.90698 0.64493 0.86209 0.96253 0.74385 1.22399 0.97496 1.00988 1.09591 0.91468 1.78669 1.79866 1.80179 0.22842 0.22738 0.22775 0.72025 0.87382 0.90698 0.64487 0.86214 0.96252 1.15966 0.83043 0.88185 0.71706 1.06879 0.98117 0.90802 0.17158 -0.01676 0.29568 1.15966 0.83043 0.88185 0.71706 1.06876 0.98120 0.90802 0.17153 -0.01670 0.29568 1.15906 0.83136 0.82397 0.72540 1.01096 0.95455 1.19158 0.19115 0.17275 0.51651 1.17444 0.81439 0.78674 0.23272 0.86740 0.87157 0.79136 0.28163 -0.00294 0.18478 1.17430 0.81423 0.75100 0.45075 0.86107 0.95224 0.82979 -0.14493 0.19576 0.23897 1.17449 0.81414 0.76753 0.53069 0.83846 0.88864 0.79225 0.05867 0.04130 0.22851 1.17449 0.81414 0.76753 0.53069 0.83845 0.88865 0.79225 0.05864 0.04133 0.22851 0.50410 0.21219 0.48546 0.16839 0.48546 0.16839 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl N N N C C C C H H H -0.004553 -0.004550 0.002522 0.002517 -0.577286 -0.002098 -0.123183 -0.134682 -0.134682 0.283704 0.346145 0.346146 0.00000 6.66039887e-05 -9.17259202e-01 -9.63535194e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0002 -2.3314 -0.0002 2.3314 -74.6010 -50.4345 -66.7160 -0.0018 0.0000 0.0005 -10.6839 13.4827 -2.7988 -0.0018 0.0000 0.0005 -0.0033 -103.7776 -0.0181 0.0024 -22.3091 -0.0072 -0.0011 -17.6625 -0.0072 0.0000 -1439.1115 -690.1510 -68.9864 -0.0263 0.0035 -0.0339 -0.0018 0.0032 -0.0049 -369.4544 -251.8575 -173.9666 -0.0010 0.0016 -0.0064 0 -1238.029441 9.112E-9 4.103E-4 -7.9431931,10.024066,-2.0808729,-0.0013497,0.0000096,0.0003918 C01 [X(C4H3Cl2N3)] 0.0000666 -0.9172592 -0.0000964 @ 0.000325991 0.000087864 -0.000000777 -0.000327384 0.000089351 0.000000577 -0.001032035 -0.000222222 -0.000001545 0.001033261 -0.000226348 0.000003493 0.000002516 0.000202163 -0.000000837 -0.000002570 0.001221753 -0.000002264 0.000005367 -0.000487699 0.000005026 -0.000907541 -0.000239340 0.000002317 0.000904707 -0.000244990 -0.000006456 0.000000303 -0.000184977 -0.000001144 0.000124248 0.000001434 0.000001071 -0.000126864 0.000003009 0.000000540 160.96889999999996 AuxInfo=1/0/N:7,8,9,6,1,2,5,3,4/E:(2,3)(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,8.2,9.2/rA:12ClClN2N2NC3C3C3C3HHH/rB:;;;;s3s4s5;;s1s3s7;s2s4s7;s7;s5;s5;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000065522 EM64L-G09RevD.01 29-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C4H3Cl2N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.96889999999996 0 1 AuxInfo=1/0/N:7,8,9,6,1,2,5,3,4/E:(2,3)(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,8.2,9.2/rA:12ClClN2N2NC3C3C3C3HHH/rB:;;;;s3s4s5;;s1s3s7;s2s4s7;s7;s5;s5;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6662.inp" -scrdir="/scratch/" chk=000065522-Freq.chk nprocshared=8 mem=31GB #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 000065522 1 2 3 4 5 6 7 8 9 10 11 12 35 35 14 14 14 12 12 12 12 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 2 2 2 0 0 0 0 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 (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| 0.001221 0.000410 0.002618 0.001149 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -6.152375e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 546.4048197132 112 252 112 41 41 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 160.96889999999996 AuxInfo=1/0/N:7,8,9,6,1,2,5,3,4/E:(2,3)(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,8.2,9.2/rA:12ClClN2N2NC3C3C3C3HHH/rB:;;;;s3s4s5;;s1s3s7;s2s4s7;s7;s5;s5;/rC:;;;;;;;;;;;; 0.000000 5.556243 0.000000 2.702061 4.570772 0.000000 4.570766 2.702050 2.446046 0.000000 5.047295 5.047284 2.347915 2.347916 0.000000 3.977884 3.977881 1.379121 1.379123 1.366894 0.000000 2.779822 2.779819 2.441017 2.441003 4.116747 2.749853 0.000000 1.816617 4.056811 1.339068 2.754178 3.546231 2.303441 1.414592 0.000000 4.056808 1.816611 2.754191 1.339068 3.546236 2.303450 1.414582 2.368078 0.000000 2.949770 2.949779 3.426943 3.426934 5.205495 3.838601 1.088748 2.207231 2.207225 0.000000 5.968808 5.075684 3.272446 2.523184 1.017102 2.064077 4.697934 4.362573 3.850720 5.770739 0.000000 5.075705 5.968804 2.523187 3.272451 1.017106 2.064081 4.697943 3.850723 4.362585 5.770748 1.775295 0.000000 C4H3Cl2N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 160.96889999999996 AuxInfo=1/0/N:7,8,9,6,1,2,5,3,4/E:(2,3)(5,6)(8,9)/CRV:1.3,2.3,3.3,4.3,8.2,9.2/rA:12ClClN2N2NC3C3C3C3HHH/rB:;;;;s3s4s5;;s1s3s7;s2s4s7;s7;s5;s5;/rC:;;;;;;;;;;;; 1.5073375 0.8192203 0.5307590 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= 2346 NPrTT= 11521 LenC2= 2147 LenP2D= 7437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.44D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 109 109 109 109 109 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1237.86737592656 -1237.85160843729 0.015767489270 -1238.00057645125 -0.148968013960 -1237.98228384305 0.018292608196 -1238.02723023705 -0.044946394002 -1238.02909839102 -0.001868153965 -1238.02928364085 -0.000185249834 -1238.02929251219 -0.000008871341 -1238.02929331814 -0.000000805945 -1238.02944076490 -0.000147446761 -1238.02944097497 -0.000000210067 -1238.02944095249 0.000000022480 -1238.02944098358 -0.000000031090 -1238.02944098582 -0.000000002248 -1238.02944098597 -0.000000000142 -1238.02944098598 -0.000000000018 -1238.02944098598 0.000000000010 -1238.02944099 17 1.234075756743e+03 -4.020349392047e+03 1.001839374604e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21018904. IVT= 57954 IEndB= 57954 NGot= 4160749568 MDV= 4140666659 LenX= 4140666659 LenY= 4140653674 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= 6328 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 4160749332 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=20990701. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 7.46D-15 2.56D-09 XBig12= 2.51D+02 1.15D+01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 7.46D-15 2.56D-09 XBig12= 6.44D+01 1.60D+00. 36 vectors produced by pass 2 Test12= 7.46D-15 2.56D-09 XBig12= 6.75D-01 1.70D-01. 36 vectors produced by pass 3 Test12= 7.46D-15 2.56D-09 XBig12= 1.62D-03 8.04D-03. 32 vectors produced by pass 4 Test12= 7.46D-15 2.56D-09 XBig12= 5.55D-07 1.89D-04. 12 vectors produced by pass 5 Test12= 7.46D-15 2.56D-09 XBig12= 8.60D-11 2.35D-06. 2 vectors produced by pass 6 Test12= 7.46D-15 2.56D-09 XBig12= 2.96D-14 3.47D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 190 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.949 0.000 107.338 0.000 0.000 31.101 223.963 0.000 223.517 0.000 -0.002 43.326 (Enter /mnt/data/applications/G09/g09/l716.exe) PT173.400S 2017-05-29T19:52:23.000+02:00 -100.71972 -100.71972 -14.04591 -14.03298 -14.03298 -10.04354 -10.02510 -10.02509 -9.94666 -9.19874 -9.19870 -7.02461 -7.02460 -7.01108 -7.01108 -7.00996 -7.00996 -0.96172 -0.86945 -0.86873 -0.79475 -0.77910 -0.71862 -0.62515 -0.60323 -0.52635 -0.51030 -0.47413 -0.46163 -0.43100 -0.40808 -0.39547 -0.34948 -0.34610 -0.29247 -0.28535 -0.28165 -0.27506 -0.27051 -0.23801 -0.22872 -0.09099 -0.07007 -0.04672 -0.00656 0.04886 0.05182 0.09772 0.12399 0.14584 0.14932 0.19548 0.21580 0.23142 0.24278 0.29290 0.30049 0.31009 0.31944 0.33316 0.35938 0.37293 0.37583 0.38354 0.39415 0.43093 0.46253 0.46663 0.49492 0.53891 0.53951 0.54372 0.60724 0.61217 0.65006 0.66361 0.66897 0.69145 0.69757 0.70314 0.72691 0.76214 0.79402 0.81008 0.82646 0.90317 0.93925 0.95241 1.01912 1.08077 1.12907 1.23491 1.31928 1.39179 1.42166 5.85379 5.86549 5.87875 5.87913 5.89199 5.89758 8.72301 8.86996 22.27974 22.40694 22.45080 22.64174 31.42101 31.49602 31.49744 217.61349 217.78639 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl N N N C C C C H H H -0.004553 -0.004550 0.002521 0.002518 -0.577287 -0.002098 -0.123183 -0.134682 -0.134682 0.283703 0.346145 0.346146 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl Cl N N N C C C C -0.004553 -0.004550 0.002521 0.002518 0.115005 -0.002098 0.160521 -0.134682 -0.134682 0.00000 -1.89562328e-06 9.17258918e-01 9.53513313e-05 1.12948876e+02 -5.76466623e-05 1.07338238e+02 2.04314586e-04 -3.86561361e-04 3.11006861e+01 -9.0004 0.0011 0.0024 0.0036 5.9976 8.7230 132.3764 186.4384 187.4686 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 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 132.3757 186.4377 187.4686 193.1173 255.4972 366.9455 395.4354 468.9483 521.0641 536.5471 568.2019 580.0354 637.7106 768.0305 771.6889 819.1431 879.6655 966.2494 985.0302 1134.5329 1212.2440 1283.8793 1358.9822 1469.1838 1484.4343 1559.5219 1617.6338 3221.6289 3553.7551 3710.5211 7.5195 5.1023 20.1198 11.4729 4.5907 21.5426 13.6609 3.5662 1.2117 1.1466 7.2986 5.5772 4.8882 11.3160 8.0312 1.4202 10.1533 8.3118 1.8926 1.4272 9.9466 6.1356 3.0372 6.7681 3.2941 4.8317 1.7388 1.0960 1.0446 1.1061 0.0776 0.1045 0.4166 0.2521 0.1766 1.7090 1.2586 0.4621 0.1938 0.1945 1.3883 1.1056 1.1712 3.9328 2.8178 0.5614 4.6291 4.5722 1.0819 1.0823 8.6120 5.9587 3.3049 8.6074 4.2767 6.9236 2.6807 6.7020 7.7729 8.9729 0.3891 14.6724 0.5073 0.0000 5.7245 7.9748 9.5073 5.1351 314.0266 0.0006 7.7229 0.0000 18.9026 116.8356 9.0723 34.8351 9.9255 41.5514 26.0939 17.6172 127.2105 0.1610 39.8172 427.4660 2.6662 456.8824 565.8635 4.6212 150.1260 61.1602 17 17 7 7 7 6 6 6 6 1 1 1 0.00 0.00 0.17 0.00 0.00 0.17 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.11 0.00 0.00 -0.03 0.00 0.00 -0.51 0.00 0.00 -0.25 0.00 0.00 -0.25 0.00 0.00 -0.68 0.00 0.00 0.19 0.00 0.00 0.19 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 0.27 0.00 0.00 0.27 0.00 0.00 -0.32 0.00 0.00 0.14 0.00 0.00 -0.21 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 -0.52 0.00 0.00 -0.45 0.00 0.00 -0.45 0.34 0.31 0.00 -0.34 0.31 0.00 -0.03 -0.23 0.00 0.03 -0.23 0.00 0.00 -0.24 0.00 0.00 -0.23 0.00 0.00 -0.27 0.00 0.02 -0.22 0.00 -0.02 -0.22 0.00 0.00 -0.27 0.00 0.00 -0.24 0.00 0.00 -0.24 0.00 0.00 0.00 -0.14 0.00 0.00 0.14 0.00 0.00 0.55 0.00 0.00 -0.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.25 0.00 0.00 -0.25 0.00 0.00 0.00 0.00 0.00 -0.34 0.00 0.00 0.34 0.02 -0.14 0.00 0.02 0.14 0.00 0.05 0.08 0.00 0.05 -0.08 0.00 -0.35 0.00 0.00 -0.02 0.00 0.00 0.12 0.00 0.00 0.08 0.06 0.00 0.08 -0.06 0.00 0.20 0.00 0.00 -0.53 -0.31 0.00 -0.53 0.31 0.00 0.42 -0.26 0.00 -0.42 -0.26 0.00 0.08 0.18 0.00 -0.08 0.18 0.00 0.00 0.21 0.00 0.00 0.19 0.00 0.00 0.28 0.00 0.16 0.17 0.00 -0.16 0.17 0.00 0.00 0.27 0.00 0.00 0.22 0.00 0.00 0.22 0.00 0.28 -0.13 0.00 0.28 0.13 0.00 -0.36 -0.19 0.00 -0.36 0.18 0.00 -0.05 0.00 0.00 -0.27 0.00 0.00 -0.18 0.00 0.00 -0.10 -0.16 0.00 -0.10 0.16 0.00 -0.48 0.00 0.00 0.05 0.18 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