Gaussian 09 GINC-KIMIK2023 CBGUSER 000261579 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 151.52999999999997 0 1 AuxInfo=1/0/N:7,5,9,8,10,6,1,4,3,2/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:17ClON2N2CC3CC3C3C3HHHHHHH/rB:;;s3;s2;s2s3;s5;s6;s8;s1s4s9;s5;s5;s7;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27675.inp" -scrdir="/scratch/" chk=000261579.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000261579 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 3 3 4 5 5 5 6 7 7 7 8 8 9 9 10 5 6 4 6 10 7 11 12 8 13 14 15 9 16 10 17 1.7098 1.4857 1.3478 1.2977 1.3828 1.3634 1.5114 1.1035 1.1035 1.4213 1.0976 1.0993 1.0993 1.384 1.0886 1.4163 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 5 4 3 2 2 2 7 7 11 2 2 3 5 5 5 13 13 14 6 6 9 8 8 10 1 1 4 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 6 6 10 7 11 12 11 12 12 3 8 8 13 14 15 14 15 15 9 16 16 10 17 17 4 9 9 117.2977 120.3028 120.4489 102.3244 107.775 107.8307 113.9223 113.9167 110.4108 120.6806 117.2183 122.1011 111.0382 111.6376 111.6364 107.8045 107.8036 106.7005 116.9017 120.1923 122.906 117.7461 121.7319 120.522 117.8949 119.6058 122.4993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 6 6 6 5 5 6 4 4 3 3 2 2 2 11 11 11 12 12 12 2 2 3 3 6 6 16 16 8 8 17 17 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 5 5 5 6 6 4 6 6 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 7 11 12 3 8 10 2 8 1 9 13 14 15 13 14 15 13 14 15 9 16 9 16 10 17 10 17 1 4 1 4 179.7597 -59.8484 59.3496 0.0669 -179.947 -0.0039 179.9888 0.0033 -179.9978 0.0026 179.9458 -59.7214 59.6151 63.9206 -175.7467 -56.4102 -63.9655 56.3673 175.7038 -179.9871 0.0126 -0.0012 179.9985 -0.0002 -179.9991 -179.9999 0.0012 179.9999 -0.0005 -0.0011 179.9985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 85 102 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 17 17 17 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= 3081 NPrTT= 15455 LenC2= 2836 LenP2D= 9963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.24D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00558 0.00615 0.01868 0.01955 0.01969 0.02037 0.02073 0.02145 0.02288 0.02383 0.05437 0.05616 0.05745 0.05897 0.11107 0.13431 0.13613 0.16000 0.16006 0.16022 0.16098 0.16774 0.22523 0.22816 0.24938 0.25017 0.25987 0.27522 0.30268 0.31857 0.33303 0.33311 0.33763 0.33875 0.33951 0.34682 0.34999 0.36064 0.40532 0.43954 0.44870 0.47413 0.48732 0.57501 0.57811 RFO step: Lambda=-5.75914097D-05 EMin= 5.58263113D-03 1 2 3 0.00313474 0.00000745 0.00000000 0.00000519 0.00000105 0.00000105 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 3.43471 2.83596 2.59836 2.60764 2.59223 2.55195 2.88095 2.08742 2.08740 2.69151 2.08902 2.08499 2.08499 2.64243 2.06454 2.68121 2.06479 2.05058 2.07843 2.06536 1.85427 1.89044 1.89044 1.97237 1.97246 1.88086 2.07059 2.05575 2.15684 1.90607 1.93867 1.93862 1.89151 1.89149 1.89630 2.04310 2.10530 2.13479 2.03990 2.12588 2.11741 2.02332 2.07713 2.18274 -3.14090 -1.01708 1.01836 0.00019 -3.14148 -0.00003 3.14154 0.00003 -3.14159 0.00002 3.14133 -1.05661 1.05613 1.07069 -3.12725 -1.01450 -1.07117 1.01408 3.12682 -3.14152 0.00006 -0.00001 3.14157 0.00000 3.14157 -3.14159 -0.00001 -3.14158 0.00000 0.00003 -3.14158 -0.00068 -0.00073 -0.00095 0.00097 -0.00174 -0.00183 -0.00038 0.00003 0.00004 0.00108 -0.00013 -0.00006 -0.00006 -0.00097 -0.00006 0.00133 -0.00012 -0.00105 -0.00059 0.00045 -0.00018 0.00004 0.00004 -0.00006 -0.00007 0.00023 0.00002 -0.00061 0.00059 0.00056 -0.00003 -0.00004 -0.00020 -0.00019 -0.00012 -0.00020 -0.00032 0.00053 -0.00030 0.00044 -0.00014 0.00083 -0.00089 0.00006 -0.00001 -0.00016 0.00016 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00009 0.00010 0.00020 0.00001 -0.00010 -0.00001 -0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00365 -0.00072 0.00135 0.00360 -0.00122 -0.00232 0.00009 0.00008 0.00009 0.00065 -0.00002 -0.00044 -0.00044 -0.00053 -0.00028 -0.00031 -0.00039 0.00131 -0.00099 -0.00114 -0.00026 -0.00011 -0.00012 0.00022 0.00020 0.00003 0.00147 -0.00227 0.00081 -0.00017 0.00026 0.00025 -0.00018 -0.00018 0.00000 0.00020 -0.00010 -0.00010 -0.00126 0.00088 0.00037 -0.00004 -0.00234 0.00238 0.00039 0.00044 0.00036 -0.00005 -0.00006 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00004 -0.00013 0.00021 0.00021 0.00004 0.00039 -0.00016 -0.00033 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00063 -0.00194 -0.00176 0.00250 -0.00406 -0.00370 -0.00113 0.00013 0.00016 0.00282 -0.00024 0.00005 0.00005 -0.00179 -0.00001 0.00372 -0.00023 -0.00532 -0.00288 0.00172 -0.00074 -0.00022 -0.00033 -0.00079 -0.00090 0.00290 -0.00089 -0.00204 0.00294 0.00436 -0.00087 -0.00088 -0.00042 -0.00041 -0.00178 -0.00090 -0.00245 0.00334 -0.00121 0.00249 -0.00129 0.00327 -0.00360 0.00032 -0.00036 -0.00184 0.00130 -0.00030 -0.00017 0.00005 0.00005 -0.00008 -0.00003 0.00000 0.00020 0.00193 -0.00153 0.00139 0.00311 -0.00035 -0.00118 0.00054 -0.00292 -0.00007 -0.00008 0.00007 0.00006 -0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00303 -0.00266 -0.00041 0.00610 -0.00528 -0.00602 -0.00104 0.00021 0.00025 0.00348 -0.00025 -0.00039 -0.00039 -0.00232 -0.00029 0.00341 -0.00062 -0.00401 -0.00388 0.00058 -0.00100 -0.00032 -0.00045 -0.00056 -0.00070 0.00294 0.00057 -0.00432 0.00374 0.00419 -0.00061 -0.00063 -0.00061 -0.00059 -0.00178 -0.00070 -0.00255 0.00325 -0.00246 0.00338 -0.00092 0.00323 -0.00594 0.00271 0.00002 -0.00139 0.00166 -0.00035 -0.00023 0.00005 0.00004 -0.00009 -0.00004 -0.00001 0.00024 0.00179 -0.00132 0.00160 0.00315 0.00004 -0.00134 0.00021 -0.00290 -0.00006 -0.00007 0.00006 0.00005 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 3.43774 2.83330 2.59794 2.61374 2.58695 2.54593 2.87991 2.08763 2.08765 2.69499 2.08877 2.08460 2.08460 2.64011 2.06425 2.68462 2.06417 2.04657 2.07455 2.06594 1.85327 1.89011 1.88999 1.97181 1.97176 1.88380 2.07117 2.05143 2.16059 1.91026 1.93806 1.93799 1.89090 1.89090 1.89451 2.04240 2.10275 2.13803 2.03744 2.12925 2.11649 2.02655 2.07119 2.18545 -3.14087 -1.01847 1.02002 -0.00015 3.14148 0.00003 3.14157 -0.00006 3.14155 0.00001 3.14157 -1.05482 1.05481 1.07229 -3.12409 -1.01446 -1.07251 1.01429 3.12392 -3.14158 -0.00001 0.00005 -3.14156 -0.00001 3.14156 -3.14158 -0.00001 -3.14156 -0.00002 0.00005 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001835 0.000498 0.009863 0.003139 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.404064e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 3 3 4 5 5 5 6 7 7 7 8 8 9 9 10 5 6 4 6 10 7 11 12 8 13 14 15 9 16 10 17 1.8176 1.5007 1.375 1.3799 1.3718 1.3504 1.5245 1.1046 1.1046 1.4243 1.1055 1.1033 1.1033 1.3983 1.0925 1.4188 1.0926 -DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = -0.001|-DE/DX = 0.001|-DE/DX = -0.0017|-DE/DX = -0.0018|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0011|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.001|-DE/DX = -0.0001|-DE/DX = 0.0013|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 5 4 3 2 2 2 7 7 11 2 2 3 5 5 5 13 13 14 6 6 9 8 8 10 1 1 4 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 6 6 10 7 11 12 11 12 12 3 8 8 13 14 15 14 15 15 9 16 16 10 17 17 4 9 9 117.4894 119.0852 118.3362 106.2417 108.3141 108.3145 113.0085 113.0136 107.7653 118.6363 117.7858 123.5779 109.2097 111.0777 111.0746 108.3754 108.3746 108.6498 117.061 120.6247 122.3143 116.8778 121.8037 121.3185 115.9275 119.0105 125.062 -DE/DX = -0.0011|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0008|-DE/DX = -0.0009|-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 D26 D27 D28 D29 D30 6 6 6 5 5 6 4 4 3 3 2 2 2 11 11 11 12 12 12 2 2 3 3 6 6 16 16 8 8 17 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 5 5 5 6 6 4 6 6 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 7 11 12 3 8 10 2 8 1 9 13 14 15 13 14 15 13 14 15 9 16 9 16 10 17 10 17 1 4 1 -179.9601 -58.2743 58.3479 0.0111 180.0066 -0.0015 179.9967 0.0014 180.0001 0.001 179.9847 -60.5394 60.5118 61.3462 -179.1779 -58.1268 -61.3733 58.1026 179.1537 -179.996 0.0036 -0.0007 -180.001 0.0 179.9989 -179.9996 -0.0007 -179.9993 -0.0002 0.0018 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 0 0 0 151.52999999999997 AuxInfo=1/0/N:7,5,9,8,10,6,1,4,3,2/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:17ClON2N2CC3CC3C3C3HHHHHHH/rB:;;s3;s2;s2s3;s5;s6;s8;s1s4s9;s5;s5;s7;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.743137 0.000000 3.856671 2.372916 0.000000 2.638834 3.552980 1.297708 0.000000 6.545459 1.485687 2.737864 4.034823 0.000000 4.395478 1.347775 1.382844 2.325346 2.420825 0.000000 7.931436 2.334597 4.202876 5.498264 1.511447 3.610996 0.000000 3.973958 2.364090 2.453831 2.794181 3.722370 1.421304 4.684674 0.000000 2.705906 3.607593 2.783062 2.437194 4.811191 2.390699 5.940124 1.383956 0.000000 1.709767 4.034227 2.310026 1.363416 4.896691 2.686452 6.245174 2.397162 1.416320 0.000000 6.432431 2.103769 2.670673 3.887024 1.103461 2.689078 2.203337 4.023501 4.959910 4.863799 0.000000 6.427176 2.104483 2.665279 3.881291 1.103453 2.686432 2.203263 4.021569 4.956656 4.859002 1.812325 0.000000 8.707632 3.327174 4.880814 6.170834 2.163423 4.516481 1.097628 5.691128 6.892061 7.058857 2.587411 2.587607 0.000000 8.192330 2.577891 4.619372 5.878579 2.172129 3.862938 1.099264 4.758183 6.057655 6.500625 3.115566 2.551265 1.775118 0.000000 8.196169 2.576955 4.622325 5.882183 2.172120 3.864453 1.099272 4.759362 6.059905 6.503914 2.551591 3.115490 1.775114 1.763884 0.000000 4.879370 2.598024 3.430996 3.881234 4.079179 2.182072 4.722415 1.088619 2.176554 3.411687 4.509565 4.509152 5.797923 4.646743 4.646596 0.000000 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151.52999999999997 AuxInfo=1/0/N:7,5,9,8,10,6,1,4,3,2/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:17ClON2N2CC3CC3C3C3HHHHHHH/rB:;;s3;s2;s2s3;s5;s6;s8;s1s4s9;s5;s5;s7;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.879102 0.000000 3.994802 2.362236 0.000000 2.696965 3.622042 1.379904 0.000000 6.680939 1.500723 2.728083 4.106625 0.000000 4.504497 1.374990 1.371751 2.371947 2.459209 0.000000 8.117209 2.419953 4.223784 5.603141 1.524532 3.709935 0.000000 4.080035 2.396885 2.464026 2.830329 3.765239 1.424286 4.809274 0.000000 2.796067 3.654788 2.820965 2.457265 4.866153 2.407484 6.068226 1.398313 0.000000 1.817573 4.062647 2.344518 1.350432 4.929756 2.687718 6.330406 2.400468 1.418837 0.000000 6.549210 2.124652 2.648109 3.938815 1.104616 2.721219 2.204730 4.063890 5.007758 4.884279 0.000000 6.550213 2.124648 2.649289 3.940001 1.104604 2.721733 2.204784 4.064174 5.008307 4.885195 1.784634 0.000000 8.825468 3.391280 4.844394 6.208769 2.157608 4.577029 1.105462 5.784484 6.977663 7.086050 2.547173 2.547414 0.000000 8.411371 2.675324 4.659134 6.006487 2.179767 3.983084 1.103330 4.916225 6.220744 6.616304 3.118322 2.554372 1.791195 0.000000 8.410350 2.675047 4.658301 6.005534 2.179730 3.982467 1.103330 4.915649 6.219983 6.615380 2.554404 3.118326 1.791185 1.792551 0.000000 4.980580 2.636321 3.441461 3.922049 4.131241 2.192601 4.873843 1.092508 2.186807 3.416918 4.563881 4.563832 5.934453 4.836555 4.836209 0.000000 2.942336 4.569379 3.912753 3.433429 5.870946 3.420822 6.987208 2.181633 1.092638 2.195133 6.042854 6.043304 7.943529 7.069582 7.068850 2.558164 0.000000 4.4478323 0.4723564 0.4293477 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= 118 118 118 118 118 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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= 3081 NPrTT= 15455 LenC2= 2825 LenP2D= 9887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.30D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 118 118 118 118 118 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -876.793593093252 -876.824385478997 -0.030792385744 -876.913171282330 -0.088785803333 -876.904119788937 0.009051493393 -876.936329141372 -0.032209352435 -876.939143131354 -0.002813989982 -876.939290348336 -0.000147216982 -876.939353545754 -0.000063197418 -876.939354421218 -0.000000875464 -876.939410996030 -0.000056574812 -876.939410979694 0.000000016336 -876.939411006051 -0.000000026357 -876.939411159959 -0.000000153908 -876.939411162448 -0.000000002489 -876.939411163185 -0.000000000737 -876.939411163210 -0.000000000025 -876.939411163196 0.000000000014 -876.939411163 17 8.742482760869e+02 -3.202126685063e+03 8.827482108754e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29179974. IVT= 64700 IEndB= 64700 NGot= 939524096 MDV= 911308141 LenX= 911308141 LenY= 911292816 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.11797758e-01 1.22495824e+00 -5.14599047e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.043976503 -0.010805838 0.000046038 0.005722238 0.001158360 -0.000058318 0.066871824 0.011092361 -0.000056063 -0.062639080 -0.011440163 0.000048843 0.001485247 0.004841180 0.000015231 -0.021576231 0.003908099 0.000031475 0.011108496 -0.001446309 -0.000009343 0.011560687 -0.001028206 0.000000695 -0.012451147 0.000250115 0.000001159 0.041047414 0.009559610 -0.000041369 0.001167532 -0.003175222 -0.001719527 0.001129370 -0.003103291 0.001739716 0.003159515 -0.004115480 0.000009994 -0.001347366 0.000241402 -0.003707564 -0.001317009 0.000278222 0.003710513 0.000921379 0.002476497 -0.000008331 -0.000866367 0.001308662 -0.000003148 0.066871824 0.016286725 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -876.949884716964 -876.950302276106 -0.000417559143 -876.950196853028 0.000105423078 -876.950322980070 -0.000126127042 -876.950328580418 -0.000005600348 -876.950360574536 -0.000031994118 -876.950359690031 0.000000884504 -876.950360786315 -0.000001096283 -876.950360765309 0.000000021005 -876.950360805991 -0.000000040681 -876.950360809734 -0.000000003743 -876.950360809770 -0.000000000036 -876.950360809787 -0.000000000017 -876.950360810 13 8.737450334826e+02 -3.182231050799e+03 8.731421837584e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29178561. IVT= 64700 IEndB= 64700 NGot= 939524096 MDV= 911308141 LenX= 911308141 LenY= 911292816 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.714630 -18.816487 -14.056620 -14.049318 -10.018269 -10.007031 -9.962856 -9.961073 -9.956133 -9.900634 -9.193504 -7.019590 -7.005574 -7.004857 -1.003973 -0.950440 -0.813583 -0.773980 -0.739053 -0.704969 -0.631952 -0.595085 -0.569082 -0.500375 -0.498300 -0.455784 -0.442860 -0.414105 -0.407232 -0.391513 -0.367834 -0.355729 -0.353908 -0.319695 -0.315720 -0.300767 -0.290720 -0.277931 -0.275098 -0.229759 -0.207919 -0.105570 -0.067510 -0.028258 0.040255 0.050142 0.078711 0.091879 0.104733 0.122101 0.131430 0.158587 0.160345 0.177487 0.184447 0.185548 0.193860 0.204240 0.233218 0.237212 0.254487 0.264634 0.275166 0.275248 0.293023 0.327150 0.329759 0.343160 0.349578 0.353874 0.368944 0.381151 0.417772 0.419826 0.434839 0.448857 0.481098 0.507544 0.529824 0.530505 0.567074 0.582815 0.617795 0.639773 0.667410 0.681025 0.717782 0.757765 0.790280 0.790498 0.834929 0.845069 0.856374 0.884684 0.927522 0.960754 1.017168 1.041178 1.064838 1.077343 1.082455 1.144579 1.189825 1.261790 1.341656 1.353953 1.471694 1.755796 5.864438 5.886915 5.898043 8.778029 22.255353 22.443433 22.496049 22.533947 22.615428 22.676662 31.437047 31.519659 41.533761 217.676669 137.016884 29.115923 22.046922 22.046717 15.955824 15.955881 15.959663 15.955240 15.954560 15.956376 21.398224 20.478743 20.497657 20.498280 2.418132 2.088014 2.366360 1.763270 2.571338 1.673364 1.666488 1.950590 1.609868 1.531486 1.449251 1.796101 1.139727 1.393432 1.141105 1.817980 1.552712 1.420961 1.255371 1.281985 2.013948 1.537336 2.045699 1.945110 2.329073 2.115081 2.161840 1.772814 1.908936 2.903386 2.248484 2.136685 1.384478 1.368085 1.271431 1.855468 1.578438 1.108719 1.060602 1.746827 1.351854 1.180381 1.419174 1.462149 2.259248 1.140699 1.678208 1.386071 1.584235 1.212430 1.429212 1.404853 2.049127 1.799721 1.801016 1.378623 2.285855 2.582582 1.438620 2.091628 2.427975 2.504310 2.464180 2.468505 3.313042 2.065220 2.603770 2.166389 2.212793 2.033020 2.491121 3.151565 3.030290 2.357843 2.573329 2.748049 2.525835 2.717035 2.892984 2.776003 2.964957 2.970463 3.380992 2.827969 2.513890 2.659224 2.586542 2.697961 2.916780 2.763691 3.002570 4.014139 3.943448 5.414734 16.517757 16.517341 16.576938 34.849141 57.408953 57.406045 57.405332 57.394782 57.382302 57.388005 80.091838 80.043065 105.842500 561.897086 8.737450334826D+02 PT276.200S Thu Mar 8 13:06:44 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O N N C C C C C C H H H H H H H 0.049251 -0.246259 -0.097285 -0.007174 -0.229191 0.198288 -0.688640 -0.290215 -0.103221 -0.272906 0.235342 0.235475 0.216094 0.232298 0.232324 0.270170 0.265650 0.00000 -10.00703 -9.96286 -9.96107 -9.95613 -9.90063 -9.19350 -7.01959 -7.00557 -7.00486 -1.00397 -0.95044 -0.81358 -0.77398 -0.73905 -0.70497 -0.63195 -0.59508 -0.56908 -0.50038 -0.49830 -0.45578 -0.44286 -0.41410 -0.40723 -0.39151 -0.36783 -0.35573 -0.35391 -0.31969 -0.31572 -0.30077 -0.29072 -0.27793 -0.27510 -0.22976 -0.20792 -0.10557 -0.06751 -0.02826 0.04026 0.05014 0.07871 0.09188 0.10473 0.12210 0.13143 0.15859 0.16035 0.17749 0.18445 0.18555 0.19386 0.20424 0.23322 0.23721 0.25449 0.26463 0.27517 0.27525 0.29302 0.32715 0.32976 0.34316 0.34958 0.35387 0.36894 0.38115 0.41777 0.41983 0.43484 0.44886 0.48110 0.50754 0.52982 0.53051 0.56707 0.58282 0.61779 0.63977 0.66741 0.68103 0.71778 0.75777 0.79028 0.79050 0.83493 0.84507 0.85637 0.88468 0.92752 0.96075 1.01717 1.04118 1.06484 1.07734 1.08246 1.14458 1.18983 1.26179 1.34166 1.35395 1.47169 1.75580 5.86444 5.88692 5.89804 8.77803 22.25535 22.44343 22.49605 22.53395 22.61543 22.67666 31.43705 31.51966 41.53376 217.67667 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71463 -18.81649 -14.05662 -14.04932 -10.01827 -10.00703 -9.96286 -9.96107 -9.95613 -9.90063 -9.19350 -7.01959 -7.00557 -7.00486 -1.00397 -0.95044 -0.81358 -0.77398 -0.73905 -0.70497 -0.63195 -0.59508 -0.56908 -0.50038 -0.49830 -0.45578 -0.44286 -0.41410 -0.40723 -0.39151 -0.36783 -0.35573 -0.35391 -0.31969 -0.31572 -0.30077 -0.29072 -0.27793 -0.27510 -0.22976 -0.20792 -0.10557 -0.06751 -0.02826 0.04026 0.05014 0.07871 0.09188 0.10473 0.12210 0.13143 0.15859 0.16035 0.17749 0.18445 0.18555 0.19386 0.20424 0.23322 0.23721 0.25449 0.26463 0.27517 0.27525 0.29302 0.32715 0.32976 0.34316 0.34958 0.35387 0.36894 0.38115 0.41777 0.41983 0.43484 0.44886 0.48110 0.50754 0.52982 0.53051 0.56707 0.58282 0.61779 0.63977 0.66741 0.68103 0.71778 0.75777 0.79028 0.79050 0.83493 0.84507 0.85637 0.88468 0.92752 0.96075 1.01717 1.04118 1.06484 1.07734 1.08246 1.14458 1.18983 1.26179 1.34166 1.35395 1.47169 1.75580 5.86444 5.88692 5.89804 8.77803 22.25535 22.44343 22.49605 22.53395 22.61543 22.67666 31.43705 31.51966 41.53376 217.67667 0.39718 0.00000 0.00000 0.00000 0.00000 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0.26291 -0.09858 0.02725 0.03897 -0.13452 0.24233 -0.46890 1.28627 0.71219 0.85484 -0.98806 -0.00039 -0.40888 0.00257 2.95650 0.89827 0.76646 3.18214 0.92924 -1.36270 -0.47440 -0.00001 0.09232 -0.05672 -0.23046 -0.09446 -0.04959 -0.02260 -0.01599 0.02005 -0.04780 0.09109 -0.04057 -0.06071 -0.04568 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74385 1.22400 0.97479 1.01022 1.09497 0.91342 1.78205 1.80279 1.80231 0.22884 0.22711 0.22778 0.66050 0.92608 0.91307 0.55446 0.95163 0.97064 1.13236 0.85931 0.94883 0.89897 0.98917 1.15164 1.28436 0.17872 0.36134 0.46331 1.16000 0.83000 0.90789 0.79222 0.91115 1.06126 0.86894 0.08562 0.20229 0.30688 1.16005 0.82996 0.91385 0.79574 0.85267 1.14536 0.82959 -0.02679 0.24512 0.26613 1.17446 0.81418 0.75238 0.60909 0.81634 0.76976 0.98275 0.02754 0.07423 0.20214 1.17443 0.81414 0.78989 0.23956 0.81142 0.91273 0.80306 -0.01579 0.05089 0.20028 1.17421 0.81434 0.72550 0.68756 0.86484 0.92080 0.93630 0.12461 0.20028 0.22932 1.17438 0.81415 0.75948 0.50936 0.91671 0.94233 0.75891 0.00613 0.17390 0.22189 1.17442 0.81417 0.76335 0.47044 0.93881 0.92079 0.74695 0.04907 -0.00757 0.21739 1.17443 0.81415 0.76000 0.57981 0.79371 0.90827 0.83665 -0.03106 0.14748 0.24290 0.51227 0.25237 0.51228 0.25239 0.50658 0.27839 0.50858 0.26110 0.50858 0.26110 0.50789 0.22194 0.50839 0.22106 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O N N C C C C C C H H H H H H H -0.008512 -0.268027 -0.126256 -0.011688 -0.222869 0.219403 -0.677752 -0.277247 -0.087806 -0.226332 0.235361 0.235333 0.215028 0.230318 0.230323 0.270168 0.270557 0.00000 1.02064725e+00 1.27363826e+00 -6.53108782e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5942 3.2373 -0.0166 4.1485 -61.9752 -65.9851 -65.4894 -9.1658 0.0327 0.0172 2.5080 -1.5019 -1.0061 -9.1658 0.0327 0.0172 103.4296 32.0185 -0.2518 21.3582 3.4940 -0.1365 23.7341 1.3174 -0.1910 0.0004 -2662.9962 -347.4787 -78.7423 -75.8560 2.1231 -47.5054 0.5572 1.9773 0.6192 -506.6736 -471.0439 -76.1007 0.2374 0.7725 -4.3316 0 -876.9503608 9.395E-9 9.688E-4 1.8646649,-1.1166341,-0.7480308,-6.8145808,0.0243446,0.0127905 C01 [X(C6H7Cl1N2O1)] 1.0206473 1.2736383 -0.0065311 @ 0.000562555 0.000622374 -0.000003496 -0.000221990 0.000193138 -0.000007009 0.002036092 0.001253261 -0.000013562 -0.001770309 0.001973625 -0.000003848 -0.000658808 0.000124951 0.000023581 0.000355030 -0.003091589 0.000016204 -0.000528628 -0.000745345 -0.000002495 -0.001632533 0.001151874 -0.000002815 0.001078013 0.001825420 -0.000008705 0.000191612 -0.003763642 0.000014867 0.000073700 0.000230710 0.000216000 0.000072139 0.000227258 -0.000227316 0.000205198 0.000334337 -0.000003098 0.000010662 0.000077838 0.000121238 0.000009930 0.000075504 -0.000121645 0.000352763 -0.000213401 0.000000521 -0.000135426 -0.000276315 0.000001577 151.52999999999997 AuxInfo=1/0/N:7,5,9,8,10,6,1,4,3,2/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:17ClON2N2CC3CC3C3C3HHHHHHH/rB:;;s3;s2;s2s3;s5;s6;s8;s1s4s9;s5;s5;s7;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000261579 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H7ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 151.52999999999997 0 1 AuxInfo=1/0/N:7,5,9,8,10,6,1,4,3,2/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:17ClON2N2CC3CC3C3C3HHHHHHH/rB:;;s3;s2;s2s3;s5;s6;s8;s1s4s9;s5;s5;s7;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9019.inp" -scrdir="/scratch/" chk=000261579-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000261579 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.003774 0.000970 0.020227 0.006162 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.002503e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 558.3934933188 122 280 122 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151.52999999999997 AuxInfo=1/0/N:7,5,9,8,10,6,1,4,3,2/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:17ClON2N2CC3CC3C3C3HHHHHHH/rB:;;s3;s2;s2s3;s5;s6;s8;s1s4s9;s5;s5;s7;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.879102 0.000000 3.994801 2.362237 0.000000 2.696965 3.622041 1.379903 0.000000 6.680938 1.500722 2.728083 4.106624 0.000000 4.504496 1.374991 1.371751 2.371946 2.459209 0.000000 8.117209 2.419953 4.223785 5.603141 1.524533 3.709936 0.000000 4.080034 2.396885 2.464027 2.830329 3.765239 1.424286 4.809274 0.000000 2.796066 3.654788 2.820966 2.457266 4.866153 2.407485 6.068227 1.398313 0.000000 1.817573 4.062647 2.344518 1.350432 4.929755 2.687717 6.330406 2.400467 1.418837 0.000000 6.549210 2.124652 2.648110 3.938815 1.104616 2.721219 2.204730 4.063891 5.007759 4.884279 0.000000 6.550212 2.124648 2.649289 3.940000 1.104604 2.721733 2.204784 4.064174 5.008308 4.885194 1.784634 0.000000 8.825468 3.391279 4.844394 6.208769 2.157608 4.577029 1.105462 5.784484 6.977663 7.086050 2.547172 2.547414 0.000000 8.411371 2.675324 4.659134 6.006487 2.179768 3.983084 1.103330 4.916225 6.220744 6.616304 3.118323 2.554373 1.791194 0.000000 8.410350 2.675047 4.658302 6.005533 2.179730 3.982467 1.103330 4.915650 6.219983 6.615379 2.554403 3.118327 1.791185 1.792552 0.000000 4.980579 2.636321 3.441461 3.922048 4.131240 2.192601 4.873844 1.092508 2.186806 3.416917 4.563881 4.563832 5.934453 4.836555 4.836209 0.000000 2.942335 4.569379 3.912753 3.433429 5.870946 3.420823 6.987209 2.181633 1.092638 2.195133 6.042854 6.043304 7.943529 7.069583 7.068850 2.558164 0.000000 C6H7ClN2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151.52999999999997 AuxInfo=1/0/N:7,5,9,8,10,6,1,4,3,2/CRV:3.3,4.3,5.3,6.3,8.2,9.2/rA:17ClON2N2CC3CC3C3C3HHHHHHH/rB:;;s3;s2;s2s3;s5;s6;s8;s1s4s9;s5;s5;s7;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;; 4.4478323 0.4723565 0.4293477 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= 3081 NPrTT= 15455 LenC2= 2825 LenP2D= 9887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.30D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 118 118 118 118 118 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -876.816691793674 -876.841913775017 -0.025221981344 -876.922692687080 -0.080778912062 -876.908684185484 0.014008501596 -876.946497061996 -0.037812876512 -876.949901421219 -0.003404359223 -876.950232000326 -0.000330579107 -876.950298150071 -0.000066149745 -876.950299492762 -0.000001342692 -876.950355339458 -0.000055846696 -876.950354954547 0.000000384912 -876.950355513668 -0.000000559121 -876.950355526181 -0.000000012513 -876.950355532180 -0.000000005999 -876.950355533289 -0.000000001109 -876.950355533378 -0.000000000090 -876.950355533387 -0.000000000008 -876.950355533388 -0.000000000001 -876.950355533 18 8.737450381192e+02 -3.182231122905e+03 8.731422359340e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29178761. IVT= 64900 IEndB= 64900 NGot= 939524096 MDV= 911307941 LenX= 911307941 LenY= 911292616 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= 7503 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29166792. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 6.15D-15 1.85D-09 XBig12= 2.73D+02 1.13D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.15D-15 1.85D-09 XBig12= 1.23D+02 3.44D+00. 51 vectors produced by pass 2 Test12= 6.15D-15 1.85D-09 XBig12= 7.12D-01 1.98D-01. 51 vectors produced by pass 3 Test12= 6.15D-15 1.85D-09 XBig12= 7.91D-04 5.46D-03. 38 vectors produced by pass 4 Test12= 6.15D-15 1.85D-09 XBig12= 2.02D-07 6.82D-05. 8 vectors produced by pass 5 Test12= 6.15D-15 1.85D-09 XBig12= 2.14D-11 5.79D-07. 2 vectors produced by pass 6 Test12= 6.15D-15 1.85D-09 XBig12= 2.42D-15 9.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 252 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.718 -0.002 81.645 -0.005 0.001 45.828 262.631 6.066 179.534 -0.016 0.001 69.624 (Enter /mnt/data/applications/G09/g09/l716.exe) PT390.300S Thu Mar 8 13:08:28 2018 -100.71463 -18.81649 -14.05662 -14.04932 -10.01827 -10.00703 -9.96286 -9.96107 -9.95613 -9.90063 -9.19350 -7.01959 -7.00557 -7.00486 -1.00397 -0.95044 -0.81358 -0.77398 -0.73905 -0.70497 -0.63195 -0.59508 -0.56908 -0.50038 -0.49830 -0.45578 -0.44286 -0.41410 -0.40723 -0.39151 -0.36783 -0.35573 -0.35391 -0.31969 -0.31572 -0.30077 -0.29072 -0.27793 -0.27509 -0.22976 -0.20792 -0.10557 -0.06751 -0.02826 0.04025 0.05014 0.07871 0.09188 0.10473 0.12210 0.13143 0.15859 0.16035 0.17749 0.18445 0.18555 0.19386 0.20425 0.23322 0.23723 0.25448 0.26463 0.27516 0.27525 0.29302 0.32715 0.32976 0.34316 0.34958 0.35388 0.36895 0.38115 0.41777 0.41984 0.43484 0.44886 0.48109 0.50754 0.52982 0.53051 0.56707 0.58281 0.61779 0.63977 0.66742 0.68102 0.71781 0.75777 0.79028 0.79050 0.83493 0.84507 0.85638 0.88469 0.92752 0.96076 1.01716 1.04118 1.06484 1.07734 1.08245 1.14458 1.18982 1.26179 1.34165 1.35396 1.47169 1.75580 5.86444 5.88693 5.89805 8.77803 22.25535 22.44343 22.49605 22.53395 22.61542 22.67666 31.43705 31.51966 41.53376 217.67667 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O N N C C C C C C H H H H H H H -0.008520 -0.268016 -0.126257 -0.011688 -0.222902 0.219411 -0.677734 -0.277247 -0.087819 -0.226316 0.235368 0.235339 0.215026 0.230314 0.230319 0.270162 0.270559 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl O N N C C C C C C -0.008520 -0.268016 -0.126257 -0.011688 0.247805 0.219411 -0.002076 -0.007084 0.182740 -0.226316 0.00000 1.04641541e+00 1.25256920e+00 -4.56802204e-05 1.50718205e+02 -1.80706398e-03 8.16453232e+01 -5.16188711e-03 1.22325896e-03 4.58283811e+01 -0.0019 -0.0017 -0.0015 5.8619 6.8600 16.6809 49.3433 98.1193 123.8057 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.3038 98.1178 123.8042 132.8463 241.0168 271.8436 288.0877 313.1822 397.5075 400.1268 466.1198 510.4002 604.1646 662.1843 730.8074 770.8690 798.8801 829.6514 876.8008 959.5237 963.2076 1017.4494 1048.7091 1109.0486 1120.8811 1133.1063 1145.5452 1246.1784 1248.8612 1296.4591 1332.4872 1375.3017 1400.6050 1462.5429 1471.3658 1486.0195 1506.2215 1560.1348 2996.0800 3017.0779 3074.4473 3093.0919 3110.1132 3169.6849 3189.5795 3.4962 2.9378 4.4776 3.2868 1.2118 6.5219 4.9928 5.2007 5.4695 6.6484 5.6373 3.9528 8.7442 7.8827 6.2365 5.6307 1.0960 1.5234 4.7052 4.7890 1.3225 2.3469 3.5440 2.3139 1.6695 1.4496 4.5448 1.1366 3.2466 3.0482 1.8742 2.1110 1.2982 1.0403 1.0680 1.0763 5.1781 6.4467 1.0357 1.0586 1.1065 1.0983 1.1030 1.0902 1.1002 0.0050 0.0167 0.0404 0.0342 0.0415 0.2840 0.2441 0.3005 0.5092 0.6271 0.7216 0.6067 1.8805 2.0365 1.9624 1.9714 0.4121 0.6178 2.1312 2.5978 0.7229 1.4314 2.2965 1.6768 1.2358 1.0965 3.5139 1.0399 2.9834 3.0187 1.9606 2.3525 1.5005 1.3111 1.3623 1.4003 6.9214 9.2451 5.4778 5.6776 6.1620 6.1908 6.2861 6.4531 6.5947 0.6309 4.1086 3.8500 6.8202 0.8411 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