Gaussian 09 GINC-KIMIK2034 CBGUSER 000017286 EM64L-G09RevD.01 22-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 197.53219999999993 0 1 AuxInfo=1/0/N:12,10,9,11,7,8,13,1,6,2,3,4,5/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:17ClOO1O1O1NC3C3C3C3C3C3C3HHHH/rB:;;;;s4s5;;s6s7;s7;s8;s1s9;s10s11;s2s3s7;s9;s10;s12;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27450.inp" -scrdir="/scratch/" chk=000017286.chk nprocshared=4 mem=7GB #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 000017286 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 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 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 4 5 6 7 7 7 8 9 9 10 10 11 12 11 13 17 13 6 6 8 8 9 13 10 11 14 12 15 12 16 1.7211 1.3599 0.981 1.2331 1.2533 1.2534 1.4229 1.3949 1.3949 1.4582 1.3948 1.395 1.088 1.3948 1.0869 1.395 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 4 4 5 8 8 9 6 6 7 7 7 11 8 8 12 1 1 9 10 10 11 2 2 3 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 17 5 8 8 9 13 13 7 10 10 11 14 14 12 15 15 9 12 12 11 16 16 3 7 7 111.8469 122.2588 118.873 118.8682 120.0016 121.551 118.4474 121.1075 118.8846 120.0079 119.9902 119.9079 120.1018 119.9931 122.2726 117.7343 120.0273 119.9726 120.0001 120.007 119.2245 120.7685 122.3996 112.3222 125.2782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 17 17 4 4 5 5 9 9 13 13 8 8 13 13 8 8 9 9 6 6 7 7 7 7 14 14 8 8 15 15 1 1 9 9 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 8 8 8 8 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 3 7 7 10 7 10 6 10 6 10 11 14 11 14 2 3 2 3 12 15 12 15 1 12 1 12 11 16 11 16 10 16 10 16 -0.0595 -179.9958 179.9943 -0.0032 -0.0226 179.9799 179.9978 -0.0047 0.0209 -179.9816 -0.0001 -179.9879 179.9775 -0.0103 -90.0812 89.9847 89.9415 -89.9925 -179.993 -0.003 0.0095 179.9995 179.9959 0.0002 -0.0163 179.9879 -0.0095 -179.9997 -179.9999 0.0099 -179.9912 -0.0011 0.0046 179.9947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 86 102 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= 4095 NPrTT= 21194 LenC2= 3736 LenP2D= 13098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 4.90D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.01561 0.01890 0.01982 0.02109 0.02153 0.02157 0.02158 0.02161 0.02173 0.02247 0.03128 0.05067 0.10116 0.13537 0.15756 0.15887 0.16024 0.18567 0.21579 0.22571 0.24113 0.24914 0.25054 0.25136 0.25350 0.26569 0.29988 0.31876 0.35080 0.35184 0.35207 0.37221 0.41023 0.42123 0.42467 0.46027 0.46973 0.48175 0.48856 0.50708 0.53089 0.71860 0.80916 0.89241 RFO step: Lambda=-6.64093182D-07. 1 2 0.00102907 0.00000090 0.00000120 0.00000072 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 3.41956 2.63096 1.88077 2.35924 2.43785 2.43675 2.80415 2.67949 2.67028 2.84180 2.66393 2.66223 2.06625 2.66227 2.06571 2.66454 2.06569 1.92063 2.17681 2.05238 2.05306 2.06689 2.17813 2.03727 2.11148 2.04525 2.12355 2.08720 2.08422 2.11173 2.08856 2.08034 2.11415 2.07509 2.08062 2.12745 2.07186 2.10582 2.10538 2.15954 1.94304 2.17600 -0.14365 3.09680 2.69209 -0.53004 -0.49359 2.56747 3.01317 -0.04424 -0.17537 3.05041 0.02708 -3.12360 -3.07135 0.06115 -0.83015 2.41142 2.26522 -0.77640 -3.03361 0.09104 0.02685 -3.13168 -3.14135 0.00681 0.00949 -3.12554 0.00772 3.13211 -3.11660 0.00780 3.12364 -0.00076 -0.02455 3.13424 0.00012 -0.00020 -0.00010 -0.00003 -0.00031 -0.00039 -0.00001 -0.00010 0.00014 -0.00016 0.00011 -0.00011 -0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00008 -0.00002 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00004 -0.00003 -0.00001 -0.00003 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00007 0.00006 -0.00003 0.00004 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00006 -0.00005 0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00024 -0.00043 -0.00015 -0.00009 -0.00036 -0.00046 -0.00024 -0.00013 0.00039 -0.00041 0.00018 -0.00030 -0.00008 -0.00003 -0.00006 -0.00001 -0.00008 0.00058 0.00023 -0.00029 0.00010 -0.00012 0.00041 -0.00030 0.00042 -0.00049 0.00006 -0.00004 0.00009 -0.00005 0.00004 -0.00011 0.00007 -0.00002 -0.00021 0.00023 -0.00015 0.00018 -0.00003 0.00002 0.00025 -0.00022 0.00050 0.00001 -0.00118 -0.00138 0.00000 -0.00020 0.00006 0.00030 -0.00018 0.00006 -0.00008 0.00006 0.00012 0.00027 0.00084 0.00033 0.00061 0.00010 -0.00006 0.00003 -0.00025 -0.00015 -0.00026 -0.00019 -0.00040 -0.00034 -0.00002 -0.00005 -0.00012 -0.00014 0.00031 0.00033 0.00024 0.00026 0.00040 -0.00021 -0.00011 0.00009 -0.00012 -0.00025 0.00028 -0.00016 0.00011 -0.00016 0.00018 -0.00011 -0.00001 -0.00005 0.00001 0.00008 0.00001 0.00010 -0.00029 0.00020 0.00008 0.00008 -0.00017 0.00009 -0.00004 0.00013 -0.00005 -0.00011 -0.00018 0.00029 0.00005 0.00002 -0.00007 0.00004 -0.00019 0.00015 -0.00011 0.00013 -0.00002 0.00006 -0.00006 -0.00003 0.00049 0.00079 -0.00087 -0.00047 -0.00098 -0.00059 0.00041 -0.00001 0.00036 -0.00006 -0.00005 -0.00002 0.00000 0.00004 0.00129 0.00159 0.00124 0.00154 -0.00028 -0.00030 0.00012 0.00010 0.00017 0.00001 0.00014 -0.00003 -0.00016 -0.00013 -0.00015 -0.00012 -0.00007 -0.00010 0.00010 0.00007 0.00064 -0.00064 -0.00026 0.00000 -0.00049 -0.00071 0.00004 -0.00029 0.00049 -0.00057 0.00036 -0.00041 -0.00009 -0.00009 -0.00005 0.00007 -0.00007 0.00068 -0.00006 -0.00008 0.00018 -0.00004 0.00024 -0.00021 0.00037 -0.00036 0.00001 -0.00015 -0.00009 0.00025 0.00009 -0.00009 0.00000 0.00002 -0.00040 0.00037 -0.00026 0.00032 -0.00005 0.00008 0.00019 -0.00025 0.00099 0.00080 -0.00205 -0.00185 -0.00098 -0.00078 0.00048 0.00029 0.00019 0.00000 -0.00013 0.00005 0.00012 0.00030 0.00213 0.00192 0.00185 0.00164 -0.00034 -0.00026 -0.00013 -0.00005 -0.00008 -0.00018 -0.00026 -0.00036 -0.00019 -0.00018 -0.00027 -0.00026 0.00025 0.00024 0.00035 0.00034 3.42020 2.63032 1.88051 2.35923 2.43736 2.43605 2.80420 2.67921 2.67077 2.84123 2.66429 2.66182 2.06616 2.66218 2.06566 2.66461 2.06563 1.92132 2.17675 2.05230 2.05325 2.06685 2.17838 2.03705 2.11185 2.04489 2.12356 2.08705 2.08412 2.11198 2.08865 2.08026 2.11415 2.07511 2.08023 2.12783 2.07159 2.10613 2.10533 2.15962 1.94324 2.17574 -0.14266 3.09760 2.69004 -0.53189 -0.49456 2.56669 3.01365 -0.04395 -0.17518 3.05041 0.02695 -3.12356 -3.07123 0.06145 -0.82801 2.41334 2.26708 -0.77476 -3.03395 0.09078 0.02672 -3.13173 -3.14143 0.00663 0.00922 -3.12590 0.00753 3.13193 -3.11687 0.00753 3.12388 -0.00052 -0.02420 3.13458 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000389 0.000075 0.004162 0.001029 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.054571e-07 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 4 5 6 7 7 7 8 9 9 10 10 11 12 11 13 17 13 6 6 8 8 9 13 10 11 14 12 15 12 16 1.8096 1.3922 0.9953 1.2485 1.2901 1.2895 1.4839 1.4179 1.4131 1.5038 1.4097 1.4088 1.0934 1.4088 1.0931 1.41 1.0931 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 4 4 5 8 8 9 6 6 7 7 7 11 8 8 12 1 1 9 10 10 11 2 2 3 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 17 5 8 8 9 13 13 7 10 10 11 14 14 12 15 15 9 12 12 11 16 16 3 7 7 110.0442 124.7221 117.5928 117.6319 118.4243 124.7978 116.7268 120.9787 117.1841 121.6706 119.5879 119.4167 120.9932 119.6657 119.195 121.1321 118.8939 119.2109 121.8942 118.7087 120.6544 120.6295 123.7324 111.3282 124.6755 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 17 17 4 4 5 5 9 9 13 13 8 8 13 13 8 8 9 9 6 6 7 7 7 7 14 14 8 8 15 15 1 1 9 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 13 13 8 8 8 8 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 3 7 7 10 7 10 6 10 6 10 11 14 11 14 2 3 2 3 12 15 12 15 1 12 1 12 11 16 11 16 10 16 10 -8.2304 177.4336 154.2452 -30.369 -28.2805 147.1052 172.642 -2.5347 -10.0477 174.7756 1.5517 -178.9694 -175.9755 3.5034 -47.5638 138.1642 129.7878 -44.4842 -173.813 5.2164 1.5386 -179.4319 -179.986 0.3905 0.5435 -179.08 0.4422 179.4568 -178.5679 0.4467 178.9712 -0.0436 -1.4064 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197.53219999999993 AuxInfo=1/0/N:12,10,9,11,7,8,13,1,6,2,3,4,5/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:17ClOO1O1O1NC3C3C3C3C3C3C3HHHH/rB:;;;;s4s5;;s6s7;s7;s8;s1s9;s10s11;s2s3s7;s9;s10;s12;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.731722 0.000000 5.850334 2.273114 0.000000 6.615473 4.621235 4.678521 0.000000 6.644667 2.899636 2.860254 2.195175 0.000000 5.933498 3.436950 3.475120 1.253340 1.253391 0.000000 4.000461 2.341350 2.392470 3.578905 2.750421 2.453859 0.000000 4.510804 3.211649 3.292031 2.306033 2.306019 1.422901 1.394936 0.000000 2.703873 3.169996 3.248654 4.722109 4.143980 3.725877 1.394932 2.416116 0.000000 3.999982 4.440031 4.558590 2.704699 3.560500 2.426433 2.416097 1.394822 2.790014 0.000000 1.721095 4.410035 4.527358 4.929020 4.952966 4.212434 2.416000 2.789709 1.394962 2.416111 0.000000 2.703153 4.927495 5.060584 4.099184 4.720525 3.707663 2.789714 2.415805 2.416161 1.394807 1.394979 0.000000 5.150566 1.359901 1.233140 4.146103 2.501962 2.893172 1.458173 2.490137 2.451521 3.762814 3.737364 4.247539 0.000000 2.855131 3.238652 3.282263 5.687821 4.809548 4.605416 2.154750 3.401475 1.087974 3.877987 2.156839 3.402832 2.653752 0.000000 4.833377 5.285500 5.407061 2.428798 3.929489 2.682500 3.415834 2.178514 3.876323 1.086921 3.385280 2.130243 4.664039 4.964259 0.000000 2.865546 5.984962 6.129699 4.740358 5.671003 4.571537 3.876682 3.395654 3.406385 2.146547 2.163124 1.087038 5.334570 4.307962 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-0.01419 -0.01116 0.00558 -0.00152 -0.00617 -0.04046 0.10200 -0.02908 -0.03482 -0.14153 1.33147 0.36448 0.24380 0.05301 -0.48234 -0.23834 -0.37573 0.43600 0.05231 0.19281 0.23507 -0.38115 0.35215 0.22959 0.65616 0.15555 0.27758 0.39349 0.10880 0.10264 -0.04097 0.04413 -0.41560 -0.04474 0.16108 -0.25509 -0.08207 -0.00368 -0.34533 0.04709 0.04674 -0.34811 0.23620 -0.01568 -0.06281 0.01760 -0.16192 -0.01308 0.08443 0.05276 0.01339 0.14374 0.11029 -0.08879 0.01756 -0.18552 0.06991 0.06937 0.52856 -0.36356 0.70533 -0.20671 0.44656 0.93275 0.18905 1.15357 0.00541 -0.25864 -1.36865 -0.26820 0.28407 -0.62756 0.08086 -0.71627 0.31181 0.07715 -0.00778 -0.13002 -0.02893 0.24573 -0.35745 0.35371 0.03961 0.00932 0.00371 -0.00512 -0.04243 -0.06927 0.01757 -0.03758 0.07278 0.01165 0.03727 -0.03438 -0.00362 -0.00064 0.00386 0.00713 -0.00571 -0.00883 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74383 1.22402 0.97461 1.00959 1.09345 0.92158 1.78450 1.80215 1.80190 0.22807 0.22672 0.22741 0.69948 0.92320 0.91226 0.53859 0.89951 0.94353 1.13230 0.85943 0.95301 0.86610 1.16351 1.16694 1.14399 0.37601 0.38515 0.33773 1.13253 0.85913 0.97829 0.85558 1.11791 1.11755 1.14517 0.34720 0.35329 0.29032 1.13268 0.85887 0.98614 0.92271 1.36559 0.91165 1.04232 0.43200 0.18135 0.35926 1.13267 0.85886 0.98619 0.93168 1.11805 1.15632 1.04699 0.29776 0.28475 0.35853 1.15950 0.83051 0.89683 0.58335 1.01827 0.97063 0.98778 0.16660 0.04917 0.30249 1.17424 0.81384 0.76678 0.33282 0.93946 0.92055 0.79145 -0.08388 -0.18755 0.19288 1.17425 0.81384 0.76617 0.33722 0.82106 0.94252 0.86845 -0.02885 -0.11688 0.21077 1.17432 0.81399 0.75193 0.54321 0.90367 0.95941 0.77970 -0.04074 0.19411 0.21081 1.17436 0.81400 0.75932 0.53842 0.91861 0.97215 0.73786 0.05520 0.16417 0.20594 1.17439 0.81393 0.75783 0.61714 0.82488 0.95918 0.81005 -0.05635 0.04292 0.24359 1.17435 0.81406 0.75450 0.51525 0.94441 0.91975 0.77014 0.07278 -0.02073 0.21669 1.17451 0.81377 0.80822 0.22661 0.83558 0.83049 0.82107 0.17774 0.18538 0.07707 0.51158 0.20873 0.50801 0.19369 0.51294 0.21725 0.47479 0.12918 3.9459 -0.6040 1.4835 4.2587 -84.9165 -74.9716 -83.6718 8.6771 -4.4682 -5.0879 -3.7299 6.2151 -2.4852 8.6771 -4.4682 -5.0879 -67.1837 -8.8823 -1.0028 -13.7665 -10.3402 10.5315 -30.9012 10.1797 15.1041 13.9313 -2334.2186 -937.1978 -175.0180 106.7404 -20.8203 123.3637 -40.6169 -0.2633 -0.9114 -518.3568 -413.7289 -201.0328 -29.8944 -36.9861 5.1279 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197.53219999999993 AuxInfo=1/0/N:12,10,9,11,7,8,13,1,6,2,3,4,5/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:17ClOO1O1O1NC3C3C3C3C3C3C3HHHH/rB:;;;;s4s5;;s6s7;s7;s8;s1s9;s10s11;s2s3s7;s9;s10;s12;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.217799 0.000000 5.575857 2.329681 0.000000 6.776714 3.950070 5.350138 0.000000 6.746789 2.793752 3.615268 2.285174 0.000000 6.070445 3.001534 4.101663 1.290055 1.289474 0.000000 4.098649 2.392232 2.440564 3.632069 2.871057 2.525560 0.000000 4.593332 2.991431 3.651231 2.374770 2.374774 1.483893 1.417928 0.000000 2.778984 3.517008 2.986341 4.793255 4.234658 3.800791 1.413051 2.432006 0.000000 4.091941 4.312528 4.865072 2.798884 3.565690 2.469916 2.469145 1.409692 2.831515 0.000000 1.809555 4.681180 4.371057 4.999802 4.980174 4.262329 2.438698 2.783871 1.408791 2.425136 0.000000 2.784424 5.020670 5.164059 4.200346 4.739045 3.769539 2.851668 2.436773 2.464119 1.408811 1.410013 0.000000 5.252075 1.392242 1.248454 4.239865 2.816038 3.048061 1.503815 2.589539 2.483853 3.874671 3.787319 4.351593 0.000000 2.918820 3.776486 2.743772 5.755168 4.925273 4.687368 2.170252 3.424595 1.093414 3.924924 2.183267 3.454943 2.656214 0.000000 4.968310 5.011341 5.785382 2.476778 3.841528 2.648186 3.448459 2.164597 3.924278 1.093128 3.427505 2.184510 4.750210 5.017677 0.000000 2.920767 6.082540 6.237038 4.872846 5.682094 4.645955 3.944735 3.432855 3.452025 2.179453 2.180274 1.093119 5.443978 4.355047 2.531322 0.000000 7.024312 0.995262 2.432959 4.702352 3.296609 3.777495 3.263919 3.930712 4.313818 5.282270 5.563761 5.983917 1.969450 4.395600 5.962362 7.054747 0.000000 1.1029987 0.4727407 0.3484340 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= 142 142 142 142 142 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 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 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 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 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= 4095 NPrTT= 21194 LenC2= 3727 LenP2D= 12994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 5.68D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 141 141 141 141 141 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1083.54835661232 -1083.05069610347 0.497660508845 -1083.27560845428 -0.224912350810 -1082.62669679612 0.648911658163 -1083.91031069280 -1.283613896686 -1083.91581155106 -0.005500858255 -1083.92265167280 -0.006840121740 -1083.92309224055 -0.000440567755 -1083.92377252121 -0.000680280658 -1083.92399236097 -0.000219839760 -1083.92402246058 -0.000030099602 -1083.92403024973 -0.000007789153 -1083.92403211560 -0.000001865871 -1083.92401585614 0.000016259463 -1083.92401597700 -0.000000120863 -1083.92401581290 0.000000164103 -1083.92401600718 -0.000000194283 -1083.92401603049 -0.000000023314 -1083.92401603485 -0.000000004361 -1083.92401603499 -0.000000000133 -1083.92401603502 -0.000000000037 -1083.92401603501 0.000000000013 -1083.92401604 22 1.080975734030e+03 -4.274536131651e+03 1.249642724357e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255018. IVT= 84284 IEndB= 84284 NGot= 939524096 MDV= 881857267 LenX= 881857267 LenY= 881835510 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.55245549e+00 -2.37617774e-01 5.83663160e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 0.037733395 -0.012197720 0.000103492 0.009486442 -0.000001340 0.027405135 -0.003502314 -0.014636040 -0.025431403 -0.002588854 0.051302041 0.000544971 -0.034696551 -0.038593221 -0.000010692 0.000732463 0.002769218 0.000973414 0.009486514 0.001321528 0.003541341 0.023559062 0.001715827 -0.000180080 0.001896567 -0.009733515 -0.000569352 0.009281125 0.012757190 -0.000403686 -0.022916533 0.006553284 -0.000852674 0.003536340 0.011235920 0.000417372 -0.020596394 -0.006494583 -0.003544646 0.000612632 -0.003901799 0.000201959 -0.006674764 0.002365224 -0.000076161 0.004279974 0.002146816 0.000087633 -0.009629104 -0.006608831 -0.002206623 0.051302041 0.014722881 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1083.94067424361 -1083.94096225867 -0.000288015058 -1083.94096115074 0.000001107921 -1083.94095896815 0.000002182590 -1083.94096278583 -0.000003817671 -1083.94096535094 -0.000002565114 -1083.94094351678 0.000021834162 -1083.94094365699 -0.000000140213 -1083.94094344641 0.000000210584 -1083.94094367825 -0.000000231842 -1083.94094368893 -0.000000010681 -1083.94094368977 -0.000000000838 -1083.94094368993 -0.000000000161 -1083.94094368993 -0.000000000007 -1083.94094368993 0.000000000005 -1083.94094369 15 1.079999018016e+03 -4.235823329617e+03 1.230965966825e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255018. IVT= 84284 IEndB= 84284 NGot= 939524096 MDV= 881857267 LenX= 881857267 LenY= 881835510 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.738469 -18.832986 -18.819233 -18.818066 -18.792847 -14.228941 -10.069818 -10.013217 -10.006041 -9.985184 -9.967987 -9.967427 -9.966686 -9.217416 -7.043375 -7.029521 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-0.12824 -0.23954 0.50691 0.19490 0.21375 0.12370 0.08438 0.41543 0.18198 0.19228 0.24656 -0.00567 0.13870 -0.25159 0.29433 0.24828 0.18163 -0.28478 0.08088 0.03954 -0.12796 0.21976 0.08877 0.01222 0.04969 -0.15916 -0.10635 -0.18949 -0.09022 0.19714 -0.03825 -0.16384 0.51433 -0.13468 0.43432 0.49575 -0.71589 0.81567 -0.59505 -0.07104 0.29642 -1.38440 0.28865 -0.22006 0.44270 0.13886 0.59620 1.00611 0.34311 -0.21488 -0.03197 -0.03631 -0.02229 0.04803 0.15489 0.24400 -0.33513 0.28782 0.00749 0.00221 0.01116 -0.04740 -0.05126 0.05117 0.06390 0.04044 -0.01581 0.02700 -0.02545 -0.00722 -0.00902 0.00270 -0.01149 0.00982 -0.00972 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74385 1.22400 0.97484 1.01000 1.09351 0.92696 1.78322 1.80196 1.80209 0.22867 0.22708 0.22769 0.67672 0.91645 0.91116 0.57297 0.92324 0.96045 1.13236 0.85937 0.95486 0.88882 1.09191 1.20119 1.15332 0.30657 0.42448 0.39164 1.13256 0.85912 0.97932 0.86322 1.18713 1.07567 1.10472 0.41844 0.25755 0.33547 1.13278 0.85881 0.99313 0.93199 1.33709 0.91288 1.03129 0.43501 0.22431 0.33320 1.13278 0.85879 0.99358 0.93568 1.14786 1.12917 1.00315 0.32963 0.33392 0.31727 1.15966 0.83050 0.89356 0.64802 0.99434 0.95702 0.95905 0.17440 0.12757 0.23205 1.17433 0.81389 0.75965 0.42362 0.91808 0.89973 0.79262 -0.06759 -0.17431 0.20520 1.17437 0.81387 0.76526 0.39068 0.79764 0.93038 0.84684 -0.05081 -0.15261 0.20248 1.17437 0.81398 0.75372 0.56866 0.89653 0.96165 0.75937 -0.00336 0.17815 0.20623 1.17439 0.81403 0.75842 0.55289 0.90999 0.95996 0.74358 0.04361 0.15087 0.21477 1.17451 0.81396 0.75367 0.64928 0.78493 0.94109 0.80707 -0.04119 -0.00538 0.24311 1.17439 0.81409 0.75620 0.53083 0.93660 0.91549 0.76149 0.07873 0.00092 0.21519 1.17461 0.81389 0.80617 0.24262 0.80623 0.86707 0.77218 0.15625 0.14190 0.10288 0.50565 0.19780 0.50513 0.20560 0.50864 0.21847 0.46913 0.13461 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O O O N C C C C C C C H H H H -0.004851 -0.404527 -0.213192 -0.190500 -0.181822 0.023849 0.254779 0.281892 -0.309307 -0.322508 -0.121048 -0.183932 0.116199 0.296550 0.289271 0.272889 0.396259 0.00000 1.09815845e+00 1.02933586e-01 4.62732561e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7912 0.2616 1.1761 3.0402 -83.0607 -79.4291 -83.4929 10.4357 -2.8783 -6.9204 -1.0665 2.5651 -1.4987 10.4357 -2.8783 -6.9204 -95.2140 30.0806 1.9076 -15.8623 -16.1929 11.7319 -34.1165 5.5823 13.6215 14.2207 -2414.8244 -1084.3166 -174.2482 148.5747 36.5120 95.8918 -88.8390 71.1790 -31.6274 -530.9852 -434.0326 -210.8430 -37.9725 2.2638 17.7374 0 -1083.9409437 4.602E-9 1.233E-4 -0.7929041,1.9071213,-1.1142172,7.7586605,-2.139951,-5.1451663 C01 [X(C7H4Cl1N1O4)] 1.0981584 0.1029336 0.4627326 @ 0.000127513 -0.000011582 0.000007956 0.000032039 -0.000118289 -0.000213239 0.000004740 0.000034202 0.000005742 0.000040901 -0.000291336 -0.000108240 0.000240339 0.000197002 0.000227325 -0.000265813 0.000123637 -0.000177062 -0.000215424 0.000015379 0.000012702 -0.000103126 -0.000210905 0.000003143 0.000258061 -0.000020977 -0.000004842 0.000064943 0.000053172 0.000008284 -0.000282069 -0.000065540 0.000031111 0.000046763 0.000096323 0.000003057 -0.000000793 0.000135814 0.000170840 -0.000019050 0.000021013 0.000005553 0.000007699 -0.000012480 -0.000007431 -0.000001086 -0.000022367 -0.000006963 0.000064363 0.000076933 0.000042064 197.53219999999993 AuxInfo=1/0/N:12,10,9,11,7,8,13,1,6,2,3,4,5/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:17ClOO1O1O1NC3C3C3C3C3C3C3HHHH/rB:;;;;s4s5;;s6s7;s7;s8;s1s9;s10s11;s2s3s7;s9;s10;s12;s2;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000017286 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H4ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 197.53219999999993 0 1 AuxInfo=1/0/N:12,10,9,11,7,8,13,1,6,2,3,4,5/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:17ClOO1O1O1NC3C3C3C3C3C3C3HHHH/rB:;;;;s4s5;;s6s7;s7;s8;s1s9;s10s11;s2s3s7;s9;s10;s12;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28142.inp" -scrdir="/scratch/" chk=000017286-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 000017286 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 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 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| 0.000350 0.000132 0.007182 0.002361 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.681879e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 840.9174275123 146 340 146 51 51 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 0 197.53219999999993 AuxInfo=1/0/N:12,10,9,11,7,8,13,1,6,2,3,4,5/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:17ClOO1O1O1NC3C3C3C3C3C3C3HHHH/rB:;;;;s4s5;;s6s7;s7;s8;s1s9;s10s11;s2s3s7;s9;s10;s12;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.217798 0.000000 5.575857 2.329681 0.000000 6.776713 3.950070 5.350137 0.000000 6.746788 2.793751 3.615267 2.285174 0.000000 6.070445 3.001534 4.101663 1.290054 1.289474 0.000000 4.098649 2.392232 2.440564 3.632069 2.871057 2.525560 0.000000 4.593331 2.991431 3.651231 2.374770 2.374774 1.483894 1.417928 0.000000 2.778984 3.517008 2.986341 4.793255 4.234658 3.800792 1.413051 2.432006 0.000000 4.091940 4.312528 4.865073 2.798884 3.565690 2.469916 2.469145 1.409692 2.831516 0.000000 1.809555 4.681180 4.371056 4.999802 4.980173 4.262329 2.438698 2.783871 1.408791 2.425136 0.000000 2.784423 5.020670 5.164059 4.200346 4.739044 3.769539 2.851669 2.436773 2.464119 1.408811 1.410014 0.000000 5.252076 1.392241 1.248454 4.239865 2.816037 3.048061 1.503815 2.589539 2.483853 3.874671 3.787319 4.351594 0.000000 2.918820 3.776485 2.743772 5.755168 4.925273 4.687369 2.170253 3.424595 1.093414 3.924925 2.183267 3.454944 2.656214 0.000000 4.968309 5.011342 5.785383 2.476779 3.841528 2.648187 3.448460 2.164598 3.924279 1.093128 3.427505 2.184510 4.750211 5.017678 0.000000 2.920766 6.082539 6.237038 4.872846 5.682093 4.645955 3.944735 3.432854 3.452025 2.179453 2.180274 1.093118 5.443978 4.355048 2.531321 0.000000 7.024312 0.995262 2.432959 4.702352 3.296609 3.777495 3.263919 3.930712 4.313818 5.282270 5.563761 5.983917 1.969449 4.395600 5.962362 7.054747 0.000000 C7H4ClNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197.53219999999993 AuxInfo=1/0/N:12,10,9,11,7,8,13,1,6,2,3,4,5/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:17ClOO1O1O1NC3C3C3C3C3C3C3HHHH/rB:;;;;s4s5;;s6s7;s7;s8;s1s9;s10s11;s2s3s7;s9;s10;s12;s2;/rC:;;;;;;;;;;;;;;;;; 1.1029986 0.4727408 0.3484341 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= 4095 NPrTT= 21194 LenC2= 3727 LenP2D= 12994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 5.68D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 141 141 141 141 141 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1083.56008179792 -1082.95845931056 0.601622487359 -1081.55094593518 1.407513375381 -1083.58943527825 -2.038489343070 -1083.65701025565 -0.067574977402 -1083.87041971552 -0.213409459870 -1083.92916432636 -0.058744610839 -1083.93933036682 -0.010166040461 -1083.94051779086 -0.001187424035 -1083.94087716497 -0.000359374118 -1083.94090486243 -0.000027697453 -1083.94092566791 -0.000020805483 -1083.94093449581 -0.000008827900 -1083.94093658281 -0.000002087000 -1083.94094585101 -0.000009268201 -1083.94094575396 0.000000097050 -1083.94094553434 0.000000219617 -1083.94094585275 -0.000000318409 -1083.94094604149 -0.000000188741 -1083.94094604852 -0.000000007022 -1083.94094604899 -0.000000000472 -1083.94094604902 -0.000000000037 -1083.94094604901 0.000000000014 -1083.94094605 23 1.079998755643e+03 -4.235822552173e+03 1.230965422968e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255254. IVT= 84520 IEndB= 84520 NGot= 939524096 MDV= 881857031 LenX= 881857031 LenY= 881835274 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= 10731 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= 939523776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59176087. 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= 10731 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= 8.97D-15 1.85D-09 XBig12= 4.42D+02 1.22D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 8.97D-15 1.85D-09 XBig12= 3.36D+02 4.76D+00. 51 vectors produced by pass 2 Test12= 8.97D-15 1.85D-09 XBig12= 1.13D+00 1.65D-01. 51 vectors produced by pass 3 Test12= 8.97D-15 1.85D-09 XBig12= 1.84D-03 4.53D-03. 50 vectors produced by pass 4 Test12= 8.97D-15 1.85D-09 XBig12= 7.77D-07 1.13D-04. 14 vectors produced by pass 5 Test12= 8.97D-15 1.85D-09 XBig12= 7.24D-11 1.11D-06. 3 vectors produced by pass 6 Test12= 8.97D-15 1.85D-09 XBig12= 2.46D-14 3.78D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 271 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.404 -2.355 118.651 0.315 -9.107 50.827 320.261 -9.860 291.645 -3.941 -60.498 104.104 (Enter /mnt/data/applications/G09/g09/l716.exe) PT599.200S 2017-04-22T19:44:13.000+02:00 -100.73850 -18.83299 -18.81924 -18.81807 -18.79285 -14.22895 -10.06982 -10.01322 -10.00604 -9.98519 -9.96799 -9.96743 -9.96670 -9.21744 -7.04340 -7.02954 -7.02880 -1.12803 -1.04219 -0.97330 -0.96344 -0.86115 -0.81809 -0.75291 -0.74990 -0.66805 -0.63833 -0.59144 -0.56869 -0.51835 -0.49954 -0.48268 -0.47605 -0.46051 -0.44995 -0.43977 -0.43522 -0.41430 -0.39346 -0.38901 -0.37793 -0.35687 -0.33156 -0.30250 -0.30160 -0.29000 -0.28126 -0.27227 -0.27050 -0.25857 -0.25067 -0.15503 -0.11133 -0.08304 -0.05710 -0.04053 0.02043 0.03878 0.05175 0.09198 0.11041 0.11267 0.12539 0.13741 0.16533 0.17227 0.18918 0.20297 0.21906 0.22957 0.24123 0.25166 0.27626 0.29690 0.30246 0.30882 0.31875 0.32650 0.34070 0.35310 0.35930 0.36444 0.36912 0.38758 0.40338 0.41202 0.42234 0.45746 0.46189 0.48456 0.49843 0.52682 0.53962 0.56851 0.57824 0.58752 0.58987 0.60706 0.61172 0.64083 0.64695 0.66093 0.69586 0.70529 0.72217 0.73525 0.76682 0.78380 0.81598 0.82101 0.84713 0.86915 0.88749 0.88947 0.92867 0.95743 0.98454 1.00783 1.03634 1.08593 1.12369 1.16002 1.26396 1.31227 1.39044 1.53591 1.55291 1.65896 1.73647 5.84155 5.87424 5.87496 8.78063 22.19718 22.43756 22.49854 22.53319 22.61492 22.64276 22.72688 31.31489 41.42407 41.43285 41.50885 41.53575 217.68363 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O O O N C C C C C C C H H H H -0.004914 -0.404536 -0.213211 -0.190513 -0.181797 0.023795 0.254673 0.282043 -0.309254 -0.322614 -0.120911 -0.184020 0.116240 0.296546 0.289303 0.272912 0.396259 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O O O N C C C C C C C -0.004914 -0.008277 -0.213211 -0.190513 -0.181797 0.023795 0.254673 0.282043 -0.012708 -0.033311 -0.120911 0.088892 0.116240 0.00000 -1.05564506e+00 -1.96426595e-01 5.26520960e-01 1.59404382e+02 -2.35490036e+00 1.18650643e+02 3.15306986e-01 -9.10686674e+00 5.08270909e+01 0.0008 0.0025 0.0026 4.5284 6.7654 12.0806 32.7943 81.4709 94.5963 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 32.7829 81.4674 94.5962 127.8616 158.5399 183.6499 243.3677 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