Gaussian 09 GINC-KIMIK2077 CBGUSER 000035147 EM64L-G09RevD.01 8-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 208.43259999999992 0 1 AuxInfo=1/0/N:10,11,8,7,9,1,2,3,6,5,4/E:(6,7,8)/CRV:2.3,3.3,4.3,9.2,10.2,11.2/rA:15ClClClN2N2N2C3C3CCC3HHHH/rB:;;;;;s4s5;s4s6;s1s2s3s7;s8;s5s6;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18606.inp" -scrdir="/scratch/" chk=000035147.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035147 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 35 14 14 14 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 2 2 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 (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 1 2 3 4 4 5 5 6 6 7 8 10 10 10 11 9 9 9 7 8 7 11 8 11 9 10 12 13 14 15 1.8105 1.8085 1.8098 1.3427 1.3428 1.3428 1.3428 1.3428 1.3429 1.491 1.4908 1.0939 1.0945 1.0945 1.0829 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 7 7 8 4 4 5 4 4 6 1 1 1 2 2 3 8 8 8 12 12 13 5 5 6 4 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 8 11 11 5 9 9 6 10 10 2 3 7 3 7 7 12 13 14 13 14 14 6 15 15 113.3721 113.3643 113.371 126.638 116.6895 116.6724 126.6269 116.6612 116.7117 105.5735 107.8721 110.8297 105.7814 115.7386 110.6062 109.735 110.8589 110.7503 108.6767 108.7171 108.0396 126.6277 116.6823 116.69 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 8 8 7 7 11 11 7 7 11 11 8 8 4 4 4 5 5 5 4 4 4 6 6 6 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 7 7 8 8 7 7 11 11 8 8 11 11 9 9 9 9 9 9 10 10 10 10 10 10 5 9 6 10 4 9 6 15 4 10 5 15 1 2 3 1 2 3 12 13 14 12 13 14 -0.0191 179.872 0.0219 179.8729 0.0128 -179.8783 -0.0079 -179.998 -0.0179 -179.8688 0.0102 -179.9997 -119.9088 0.2438 120.4974 59.9935 -179.8539 -59.6003 -91.9557 28.0951 148.0122 87.9104 -152.0388 -32.1216 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 73 100 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 15 15 15 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= 3741 NPrTT= 18006 LenC2= 3341 LenP2D= 10878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.75D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00846 0.00886 0.01599 0.01721 0.02441 0.02448 0.02451 0.02524 0.06527 0.07608 0.11053 0.11391 0.15896 0.16000 0.16082 0.16250 0.19860 0.23464 0.24998 0.24999 0.25000 0.25030 0.25085 0.25330 0.26077 0.28053 0.29725 0.33865 0.33981 0.34302 0.34361 0.35505 0.35860 0.47738 0.51877 0.53635 0.56549 0.56752 0.58611 RFO step: Lambda=-4.83508191D-06. 1 2 3 0.00303663 0.00000952 0.00000000 0.00000867 0.00000190 0.00000190 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.52421 3.48370 3.52392 2.56506 2.60393 2.58214 2.57539 2.59711 2.57961 2.89943 2.83333 2.09204 2.07994 2.08055 2.06719 2.01738 1.99247 2.01232 2.19346 2.07317 2.01654 2.15544 2.06045 2.06713 1.90122 1.90225 1.89605 1.90091 1.96640 1.89617 1.91373 1.92804 1.92644 1.87943 1.87719 1.93763 2.19529 2.04176 2.04613 0.00260 3.14026 0.00139 3.12324 -0.00537 3.14005 0.00462 -3.14151 -0.00202 -3.12381 -0.00122 -3.13826 -2.10087 0.00731 2.11519 1.03718 -3.13783 -1.02995 -1.59013 0.47852 2.62813 1.53274 -2.68179 -0.53218 0.00017 -0.00041 0.00018 -0.00052 0.00069 0.00073 0.00014 -0.00047 0.00026 0.00023 0.00001 0.00007 -0.00004 -0.00006 0.00004 0.00037 0.00009 0.00014 -0.00035 0.00026 0.00009 -0.00017 0.00004 0.00014 0.00004 0.00003 -0.00017 0.00004 0.00021 -0.00016 -0.00005 0.00009 0.00012 -0.00007 -0.00004 -0.00006 -0.00007 0.00009 -0.00002 0.00001 0.00006 -0.00006 0.00005 0.00006 0.00001 -0.00008 0.00007 0.00003 -0.00007 0.00005 -0.00011 -0.00009 -0.00001 0.00006 -0.00004 0.00003 0.00010 0.00001 -0.00006 0.00002 0.00010 0.00004 0.00012 0.00020 -0.00049 0.00021 -0.00047 0.00025 0.00018 0.00000 0.00008 0.00009 0.00005 -0.00010 0.00011 -0.00008 -0.00007 0.00000 -0.00020 -0.00047 0.00002 0.00057 -0.00020 -0.00038 -0.00009 -0.00005 0.00013 0.00015 -0.00021 -0.00004 0.00015 -0.00001 -0.00006 -0.00007 0.00006 0.00008 -0.00035 -0.00036 0.00061 0.00017 -0.00011 -0.00006 0.00000 -0.00022 0.00014 -0.00035 -0.00013 0.00007 0.00015 -0.00025 -0.00012 0.00038 -0.00004 0.00037 0.00001 0.00017 0.00031 -0.00018 -0.00002 0.00012 0.00067 0.00024 0.00110 0.00019 -0.00024 0.00063 0.00111 -0.00259 0.00119 -0.00178 0.00175 0.00175 0.00035 -0.00076 0.00058 0.00114 -0.00038 0.00046 -0.00019 -0.00025 0.00010 0.00104 -0.00021 0.00024 -0.00050 0.00083 -0.00032 -0.00072 0.00005 0.00077 0.00039 -0.00084 -0.00069 0.00035 0.00133 -0.00062 -0.00075 0.00059 0.00095 -0.00124 -0.00085 0.00118 0.00016 0.00031 -0.00045 0.00053 0.00325 -0.00340 0.00328 0.00289 0.00025 -0.00397 0.00243 0.00248 -0.00421 0.00147 -0.00495 -0.00091 -0.00004 0.00083 0.00153 0.00240 0.00328 0.00245 0.00082 0.00337 0.00876 0.00713 0.00969 0.00131 -0.00308 0.00140 -0.00225 0.00200 0.00194 0.00035 -0.00067 0.00067 0.00119 -0.00048 0.00057 -0.00027 -0.00032 0.00010 0.00084 -0.00068 0.00026 0.00007 0.00063 -0.00070 -0.00082 0.00000 0.00090 0.00054 -0.00105 -0.00073 0.00050 0.00132 -0.00067 -0.00081 0.00065 0.00103 -0.00159 -0.00121 0.00179 0.00033 0.00020 -0.00052 0.00052 0.00303 -0.00326 0.00292 0.00276 0.00032 -0.00381 0.00218 0.00236 -0.00384 0.00144 -0.00457 -0.00090 0.00013 0.00115 0.00135 0.00238 0.00340 0.00311 0.00105 0.00448 0.00896 0.00689 0.01032 3.52552 3.48062 3.52531 2.56281 2.60593 2.58408 2.57574 2.59644 2.58028 2.90062 2.83285 2.09261 2.07967 2.08022 2.06729 2.01822 1.99179 2.01258 2.19354 2.07381 2.01584 2.15463 2.06045 2.06803 1.90176 1.90120 1.89532 1.90142 1.96772 1.89550 1.91291 1.92868 1.92746 1.87784 1.87598 1.93942 2.19561 2.04196 2.04561 0.00313 -3.13990 -0.00187 3.12616 -0.00261 3.14037 0.00081 -3.13933 0.00034 -3.12764 0.00022 3.14036 -2.10177 0.00744 2.11633 1.03853 -3.13544 -1.02655 -1.58702 0.47957 2.63260 1.54170 -2.67490 -0.52186 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000726 0.000201 0.009999 0.003036 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.530262e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 4 5 5 6 6 7 8 10 10 10 11 9 9 9 7 8 7 11 8 11 9 10 12 13 14 15 1.8649 1.8435 1.8648 1.3574 1.3779 1.3664 1.3628 1.3743 1.3651 1.5343 1.4993 1.1071 1.1007 1.101 1.0939 -DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0007|-DE/DX = 0.0007|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 7 7 8 4 4 5 4 4 6 1 1 1 2 2 3 8 8 8 12 12 13 5 5 6 4 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 8 11 11 5 9 9 6 10 10 2 3 7 3 7 7 12 13 14 13 14 14 6 15 15 115.5871 114.1599 115.2975 125.6762 118.7841 115.5393 123.4978 118.055 118.4378 108.9319 108.9906 108.6357 108.9144 112.6662 108.6427 109.6484 110.4683 110.3768 107.6837 107.555 111.0181 125.7806 116.9842 117.2347 -DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 8 8 7 7 11 11 7 7 11 11 8 8 4 4 4 5 5 5 4 4 4 6 6 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 7 7 8 8 7 7 11 11 8 8 11 11 9 9 9 9 9 9 10 10 10 10 10 5 9 6 10 4 9 6 15 4 10 5 15 1 2 3 1 2 3 12 13 14 12 13 0.1492 -180.0763 0.0794 178.9487 -0.3075 179.9116 0.2648 -179.9955 -0.1157 -178.9809 -0.0697 180.1911 -120.3708 0.4188 121.1912 59.4262 -179.7842 -59.0118 -91.108 27.4171 150.5805 87.8197 -153.6552 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.43259999999992 AuxInfo=1/0/N:10,11,8,7,9,1,2,3,6,5,4/E:(6,7,8)/CRV:2.3,3.3,4.3,9.2,10.2,11.2/rA:15ClClClN2N2N2C3C3CCC3HHHH/rB:;;;;;s4s5;s4s6;s1s2s3s7;s8;s5s6;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;; 0.000000 2.882157 0.000000 2.926542 2.885565 0.000000 3.717914 2.911273 3.718863 0.000000 3.125126 4.036345 3.115905 2.399510 0.000000 5.102952 5.218214 5.099932 2.399455 2.399621 0.000000 2.724106 2.799215 2.719888 1.342698 1.342759 2.680984 0.000000 4.758201 4.250299 4.758446 1.342759 2.681164 1.342766 2.244166 0.000000 1.810521 1.808505 1.809822 2.413331 2.413161 4.171950 1.490968 3.613158 0.000000 6.001999 5.026411 6.003429 2.412873 4.171964 2.413532 3.612759 1.490802 4.826176 0.000000 4.341286 5.037467 4.334497 2.681051 1.342811 1.342891 2.244159 2.244318 3.613044 3.613342 0.000000 6.654479 5.391691 6.187044 2.940980 4.655360 2.911860 4.105932 2.126135 5.267400 1.093901 4.086622 0.000000 5.941053 4.676811 6.176124 2.546797 4.675287 3.289812 3.860408 2.140687 4.836335 1.094542 4.354335 1.778053 0.000000 6.641680 5.974928 6.877393 3.275147 4.674080 2.562782 4.343439 2.139278 5.649988 1.094465 3.870060 1.778440 1.771388 0.000000 4.995179 6.023108 4.986533 3.763924 2.069216 2.069372 3.227687 3.227867 4.477707 4.478197 1.082874 4.901854 5.298556 4.557473 0.000000 1.1627940 0.5202665 0.4580515 -14.04733 -10.08349 -10.03359 -10.01842 -10.00885 -9.91000 -9.20815 -9.20802 -9.20423 -7.03480 -7.03468 -7.03116 -7.01975 -7.01962 -7.01924 -7.01911 -7.01562 -7.01518 -1.00877 -0.90588 -0.88598 -0.86746 -0.77786 -0.77290 -0.71581 -0.69051 -0.63021 -0.57053 -0.55163 -0.49790 -0.47242 -0.44405 -0.43839 -0.43065 -0.39515 -0.39384 -0.36554 -0.34268 -0.33885 -0.32552 -0.31131 -0.30745 -0.30310 -0.28073 -0.28031 -0.26497 -0.25124 -0.24320 -0.13111 -0.11284 -0.06895 -0.04188 -0.02190 0.04230 0.08785 0.11442 0.12172 0.13051 0.15351 0.16169 0.16977 0.18043 0.20763 0.21111 0.23216 0.24594 0.25057 0.27124 0.29774 0.30195 0.32118 0.33055 0.33431 0.35112 0.37060 0.39419 0.40945 0.41059 0.43885 0.47355 0.50828 0.51434 0.54699 0.54970 0.55578 0.57012 0.59748 0.61504 0.62441 0.63532 0.64270 0.66785 0.68005 0.69650 0.73006 0.75448 0.76137 0.76360 0.78128 0.80646 0.82059 0.90180 0.91110 0.96128 0.97173 1.02659 1.06596 1.08374 1.10223 1.15312 1.25387 1.30855 1.36442 1.41168 5.85158 5.85274 5.86839 5.87357 5.87737 5.88617 5.88985 5.90099 5.90838 8.61926 8.70068 8.76140 22.37719 22.41351 22.42927 22.53966 22.61573 31.43212 31.47168 31.50334 217.50283 217.58659 217.65666 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 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0.00067 -0.00009 0.00009 -0.00035 0.00011 0.00013 -0.00008 -0.00008 -0.00001 0.00029 0.00644 -0.02023 0.02166 0.00004 0.00012 -0.00407 0.00171 0.01126 -0.01897 -0.01904 -0.00580 -0.04009 0.00024 -0.08751 -0.00220 0.01892 -0.10421 0.00053 0.04513 -0.10074 -0.00297 0.00406 -0.05651 -0.00397 -0.02667 -0.06648 0.01001 0.00061 0.05450 0.15097 0.00082 -0.00050 -0.05173 0.08303 -0.00193 -0.00161 -0.00745 -0.27826 -0.69364 0.52387 -0.16732 -0.18374 -0.40426 0.59670 0.01805 -0.00555 1.55849 0.08908 0.10117 1.63232 0.11291 0.45402 0.21835 -0.17624 -2.08801 -0.76172 -1.25557 0.17430 0.49853 -0.80095 -0.96450 -0.19878 0.64843 -0.57438 -0.10481 -0.15073 -0.05023 0.11859 -0.29015 -0.10392 -0.67576 1.37360 0.93941 -0.28885 0.37901 -1.09938 -0.10181 0.89529 -0.28355 -0.11357 0.23998 1.00589 -0.94449 0.93943 -0.44620 -0.08739 0.04721 1.36387 -0.35828 0.39221 0.42206 3.40297 -1.02104 -1.45362 -0.53896 -1.79331 0.00024 0.02239 -0.00495 0.00225 0.03527 0.00224 0.00053 0.02519 -0.04201 -0.17831 -0.00071 0.03176 -0.07888 -0.04382 0.01429 0.01372 0.01042 -0.04502 -0.02208 0.07860 -0.03627 -0.00017 0.00704 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74387 1.22397 0.97484 1.01093 1.09459 0.90668 1.79815 1.80076 1.78830 0.22755 0.22722 0.22855 0.86664 0.90118 0.73924 0.84705 0.86493 0.59980 0.74387 1.22396 0.97502 1.01026 1.09798 0.89689 1.80226 1.78148 1.80344 0.22691 0.22931 0.22701 0.92262 0.65008 0.93520 0.90893 0.46352 0.93254 0.74387 1.22397 0.97484 1.01093 1.09462 0.90659 1.79820 1.80059 1.78844 0.22754 0.22723 0.22853 0.86733 0.89902 0.74101 0.84726 0.86121 0.60234 1.15980 0.83014 0.90341 0.71893 0.95640 1.14329 0.83478 -0.08755 0.25235 0.26217 1.15977 0.83021 0.90000 0.71485 1.05121 1.05177 0.83603 0.03938 0.07613 0.26386 1.15981 0.83019 0.90367 0.72114 1.15156 0.95290 0.82862 0.25209 -0.10128 0.27408 1.17435 0.81408 0.78384 0.22449 0.90983 0.89293 0.77182 -0.23694 0.14679 0.21953 1.17445 0.81404 0.79288 0.30614 0.90967 0.92082 0.71559 0.08647 0.04505 0.19179 1.17461 0.81364 0.69354 1.16950 0.90057 0.79376 0.78865 0.21906 0.19599 0.15691 1.17413 0.81428 0.72916 0.69541 0.91562 0.90983 0.93892 0.17306 0.17466 0.21363 1.17442 0.81410 0.79375 0.44100 0.87560 0.98774 0.71945 0.18741 0.17207 0.17267 0.50675 0.23928 0.50818 0.23757 0.50799 0.24140 0.51878 0.21055 -2.7000 0.2127 0.0483 2.7088 -85.8229 -83.2779 -82.5129 -2.0640 -0.1282 0.0508 -1.9517 0.5933 1.3584 -2.0640 -0.1282 0.0508 -138.9064 -27.9573 0.8391 -58.7085 5.8649 -0.0717 -45.4000 -9.3674 -0.2891 -0.6178 -2286.8047 -721.4909 -392.5895 -73.6916 3.3330 20.8283 -2.1039 -2.8476 1.7501 -476.5672 -423.3025 -193.9806 2.3146 -0.4012 -16.0241 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.43259999999992 AuxInfo=1/0/N:10,11,8,7,9,1,2,3,6,5,4/E:(6,7,8)/CRV:2.3,3.3,4.3,9.2,10.2,11.2/rA:15ClClClN2N2N2C3C3CCC3HHHH/rB:;;;;;s4s5;s4s6;s1s2s3s7;s8;s5s6;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;; 0.000000 3.017832 0.000000 3.036235 3.017377 0.000000 3.796534 2.943112 3.803325 0.000000 3.133897 4.079085 3.129642 2.423405 0.000000 5.152032 5.275078 5.152771 2.424427 2.428208 0.000000 2.767811 2.816481 2.767801 1.357371 1.366408 2.723791 0.000000 4.862835 4.314421 4.868877 1.377940 2.752584 1.374332 2.314464 0.000000 1.864930 1.843494 1.864777 2.490417 2.455383 4.257741 1.534310 3.733398 0.000000 6.130448 5.099337 6.127804 2.467806 4.251792 2.469676 3.689725 1.499332 4.958083 0.000000 4.367204 5.101526 4.362950 2.719477 1.362839 1.365069 2.291012 2.314206 3.686650 3.694968 0.000000 6.784039 5.456762 6.295981 2.993896 4.731018 2.971952 4.177046 2.142388 5.390938 1.107061 4.166630 0.000000 6.079531 4.737381 6.304989 2.593910 4.751301 3.346963 3.927376 2.147928 4.960253 1.100657 4.436980 1.782496 0.000000 6.776547 6.066321 6.998471 3.336921 4.755816 2.610216 4.429052 2.147020 5.792535 1.100977 3.945561 1.781290 1.814621 0.000000 5.009186 6.096630 5.003308 3.813381 2.099254 2.103993 3.283914 3.305144 4.552080 4.569467 1.093908 4.993037 5.392739 4.640854 0.000000 1.0907722 0.5041756 0.4432488 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= 139 139 139 139 139 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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= 3741 NPrTT= 18006 LenC2= 3330 LenP2D= 10807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.15D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 138 138 138 138 138 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1736.43395901352 -1736.40741072832 0.026548285207 -1736.54469705298 -0.137286324669 -1736.55581247721 -0.011115424229 -1736.59696583035 -0.041153353137 -1736.60033050554 -0.003364675191 -1736.60061707610 -0.000286570560 -1736.60062696575 -0.000009889652 -1736.60062884317 -0.000001877414 -1736.60073101442 -0.000102171256 -1736.60073116118 -0.000000146761 -1736.60073099107 0.000000170116 -1736.60073130743 -0.000000316366 -1736.60073131580 -0.000000008363 -1736.60073131600 -0.000000000202 -1736.60073131600 -0.000000000005 -1736.60073131602 -0.000000000019 -1736.60073132 17 1.732052997071e+03 -5.900783838039e+03 1.536864689551e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089589. IVT= 80776 IEndB= 80776 NGot= 402653184 MDV= 351025628 LenX= 351025628 LenY= 351005023 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.06225094e+00 8.37017504e-02 1.89831192e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 17 17 7 7 7 6 6 6 6 6 1 1 1 1 0.005524662 -0.015424681 -0.023533782 -0.005498747 0.024641562 0.000375728 0.005911896 -0.015315179 0.023524195 0.012946254 0.005047098 0.000275467 0.009807388 -0.011745746 -0.000618809 -0.009679464 -0.013119758 0.000250617 0.011553060 0.012207708 0.000391642 -0.034892936 0.034835624 -0.002130153 0.020064623 0.005843811 -0.000056468 -0.002889441 0.004307639 -0.007893952 -0.006561507 -0.026565462 0.000669601 -0.003093972 0.002696325 0.006762832 0.003676633 0.004419803 0.001174245 -0.004999448 -0.003498091 0.000858688 -0.001869002 -0.008330653 -0.000049850 0.034892936 0.012629434 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1736.61324371912 -1736.61326975776 -0.000026038639 -1736.61326343681 0.000006320948 -1736.61327216482 -0.000008728013 -1736.61327248634 -0.000000321514 -1736.61327249479 -0.000000008450 -1736.61327249601 -0.000000001220 -1736.61327249615 -0.000000000139 -1736.61327249619 -0.000000000039 -1736.61327249618 0.000000000005 -1736.61327250 10 1.731247629809e+03 -5.862300604294e+03 1.518218679341e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089589. IVT= 80776 IEndB= 80776 NGot= 402653184 MDV= 351025628 LenX= 351025628 LenY= 351005023 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 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 -100.729325 -100.729309 -100.729287 -14.052930 -14.052895 -14.048400 -10.091898 -10.036873 -10.025300 -10.011637 -9.919162 -9.207973 -9.207895 -9.207868 -7.034974 -7.034751 -7.034732 -7.019646 -7.019624 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0.05274 0.85275 1.35032 0.89938 -0.24549 0.62134 -0.89847 -0.03116 -0.58352 -0.26768 -0.54646 0.22676 0.71274 -1.29538 0.98294 -0.05260 -0.08969 -0.06247 1.28978 0.27318 0.39851 0.43422 3.32859 -1.13359 -1.41585 -0.47890 -1.78054 -0.00029 -0.01671 0.02620 0.05594 0.00030 -0.00300 0.03512 0.00102 -0.00831 -0.17243 -0.00026 0.03225 -0.08617 -0.03046 0.01804 0.01018 0.00399 -0.04861 -0.02338 0.08501 -0.03494 -0.00009 0.00681 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74388 1.22395 0.97498 1.01109 1.09680 0.91119 1.79921 1.79963 1.78751 0.22764 0.22746 0.22881 0.87783 0.88490 0.72636 0.87980 0.86230 0.62184 0.74388 1.22395 0.97511 1.01044 1.10036 0.90255 1.80295 1.78040 1.80311 0.22693 0.22948 0.22706 0.93031 0.63464 0.93056 0.92651 0.48105 0.93193 0.74388 1.22395 0.97497 1.01110 1.09679 0.91112 1.79931 1.79960 1.78743 0.22762 0.22746 0.22881 0.87925 0.88460 0.72537 0.88152 0.86175 0.62040 1.15983 0.83017 0.89934 0.73863 0.94026 1.14332 0.82902 -0.07796 0.26877 0.27183 1.15983 0.83019 0.90076 0.73546 1.04323 1.04027 0.82729 0.05663 0.08453 0.27141 1.15985 0.83020 0.90133 0.74384 1.14516 0.93942 0.82135 0.26603 -0.08066 0.28313 1.17444 0.81415 0.78272 0.26597 0.89289 0.87664 0.76408 -0.21380 0.14951 0.22051 1.17457 0.81408 0.79397 0.33122 0.88868 0.90228 0.70654 0.07337 0.03557 0.19864 1.17481 0.81364 0.69948 1.13893 0.87287 0.76594 0.75585 0.17535 0.18219 0.16634 1.17416 0.81431 0.72775 0.71166 0.90982 0.90472 0.93482 0.17027 0.17294 0.21071 1.17450 0.81414 0.79381 0.45609 0.85964 0.97427 0.71534 0.17788 0.16263 0.18143 0.50091 0.24670 0.50464 0.23990 0.50436 0.24365 0.51229 0.22143 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl N N N C C C C C H H H H 0.114831 0.138784 0.115042 -0.003204 0.050406 -0.009649 0.272884 0.081099 -0.745389 -0.731171 -0.309748 0.252387 0.255460 0.251990 0.266278 0.00000 -1.12051944e+00 1.71482908e-01 3.05715327e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8481 0.4359 0.0777 2.8823 -85.4479 -82.6090 -82.8970 -2.4458 -0.2663 0.1437 -1.7966 1.0423 0.7543 -2.4458 -0.2663 0.1437 -147.6702 -24.9833 1.1540 -60.9826 9.0532 0.3945 -46.2911 -8.9095 -0.0742 -0.7807 -2344.0572 -749.1563 -415.5448 -67.8798 -0.4166 34.1554 -1.9826 -5.2551 1.7305 -490.7927 -439.5617 -203.5928 3.0977 -1.8126 -13.1366 0 -1736.6132725 4.945E-9 3.653E-4 -1.3356937,0.7748948,0.560799,-1.8183593,-0.197975,0.10685 C01 [X(C5H4Cl3N3)] -1.1205194 0.1714829 0.0305715 @ 0.000025404 -0.000116835 -0.000131404 -0.000029945 -0.000408433 0.000006647 0.000036927 -0.000128409 0.000136476 0.000775527 -0.000677485 -0.000040984 -0.000240317 -0.000533934 0.000152200 0.000174074 0.000620602 -0.000107494 0.000116383 0.001160946 -0.000145804 -0.001038505 -0.000384590 0.000442714 0.000166123 0.000824438 0.000033614 0.000052085 -0.000121066 -0.000387500 0.000079460 -0.000336766 -0.000266262 0.000027598 0.000058152 0.000072010 -0.000077422 0.000006024 0.000040057 -0.000011284 0.000061835 0.000098460 -0.000056109 -0.000024478 0.000097269 208.43259999999992 AuxInfo=1/0/N:10,11,8,7,9,1,2,3,6,5,4/E:(6,7,8)/CRV:2.3,3.3,4.3,9.2,10.2,11.2/rA:15ClClClN2N2N2C3C3CCC3HHHH/rB:;;;;;s4s5;s4s6;s1s2s3s7;s8;s5s6;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000035147 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H4Cl3N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.43259999999992 0 1 AuxInfo=1/0/N:10,11,8,7,9,1,2,3,6,5,4/E:(6,7,8)/CRV:2.3,3.3,4.3,9.2,10.2,11.2/rA:15ClClClN2N2N2C3C3CCC3HHHH/rB:;;;;;s4s5;s4s6;s1s2s3s7;s8;s5s6;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16284.inp" -scrdir="/scratch/" chk=000035147-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000035147 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 35 14 14 14 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 2 2 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 (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| 0.001149 0.000365 0.140885 0.044093 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.104529e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 876.2209834438 142 316 142 53 53 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.43259999999992 AuxInfo=1/0/N:10,11,8,7,9,1,2,3,6,5,4/E:(6,7,8)/CRV:2.3,3.3,4.3,9.2,10.2,11.2/rA:15ClClClN2N2N2C3C3CCC3HHHH/rB:;;;;;s4s5;s4s6;s1s2s3s7;s8;s5s6;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;; 0.000000 3.017832 0.000000 3.036236 3.017376 0.000000 3.796534 2.943112 3.803325 0.000000 3.133897 4.079084 3.129642 2.423405 0.000000 5.152033 5.275079 5.152771 2.424428 2.428208 0.000000 2.767811 2.816481 2.767801 1.357371 1.366408 2.723791 0.000000 4.862835 4.314422 4.868877 1.377941 2.752584 1.374332 2.314464 0.000000 1.864930 1.843494 1.864777 2.490418 2.455383 4.257741 1.534310 3.733398 0.000000 6.130448 5.099337 6.127804 2.467806 4.251792 2.469677 3.689725 1.499333 4.958084 0.000000 4.367204 5.101526 4.362950 2.719478 1.362839 1.365069 2.291012 2.314207 3.686650 3.694968 0.000000 6.784040 5.456762 6.295981 2.993896 4.731018 2.971953 4.177046 2.142388 5.390938 1.107062 4.166630 0.000000 6.079531 4.737381 6.304989 2.593909 4.751300 3.346963 3.927376 2.147928 4.960253 1.100657 4.436980 1.782497 0.000000 6.776548 6.066321 6.998471 3.336921 4.755816 2.610216 4.429052 2.147020 5.792535 1.100977 3.945561 1.781290 1.814622 0.000000 5.009186 6.096629 5.003308 3.813381 2.099254 2.103992 3.283914 3.305144 4.552081 4.569467 1.093907 4.993037 5.392739 4.640854 0.000000 C5H4Cl3N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.43259999999992 AuxInfo=1/0/N:10,11,8,7,9,1,2,3,6,5,4/E:(6,7,8)/CRV:2.3,3.3,4.3,9.2,10.2,11.2/rA:15ClClClN2N2N2C3C3CCC3HHHH/rB:;;;;;s4s5;s4s6;s1s2s3s7;s8;s5s6;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;; 1.0907720 0.5041756 0.4432488 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= 3741 NPrTT= 18006 LenC2= 3330 LenP2D= 10807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.15D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 138 138 138 138 138 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1736.44546461794 -1736.03943408442 0.406030533515 -1736.48526028585 -0.445826201430 -1736.55164278290 -0.066382497053 -1736.60272467558 -0.051081892676 -1736.61285124592 -0.010126570335 -1736.61308811511 -0.000236869189 -1736.61331830153 -0.000230186425 -1736.61332337063 -0.000005069096 -1736.61332501653 -0.000001645899 -1736.61327691603 0.000048100494 -1736.61327702885 -0.000000112815 -1736.61327673310 0.000000295750 -1736.61327719721 -0.000000464111 -1736.61327720562 -0.000000008418 -1736.61327720598 -0.000000000357 -1736.61327720601 -0.000000000030 -1736.61327720602 -0.000000000007 -1736.61327721 18 1.731247605108e+03 -5.862300533041e+03 1.518218667282e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089817. IVT= 81004 IEndB= 81004 NGot= 402653184 MDV= 351025400 LenX= 351025400 LenY= 351004795 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= 10153 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652888 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53013625. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 9.83D-15 2.08D-09 XBig12= 1.98D+02 6.67D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 9.83D-15 2.08D-09 XBig12= 9.35D+01 2.34D+00. 45 vectors produced by pass 2 Test12= 9.83D-15 2.08D-09 XBig12= 6.51D-01 1.23D-01. 45 vectors produced by pass 3 Test12= 9.83D-15 2.08D-09 XBig12= 1.68D-03 5.45D-03. 41 vectors produced by pass 4 Test12= 9.83D-15 2.08D-09 XBig12= 5.39D-07 1.36D-04. 13 vectors produced by pass 5 Test12= 9.83D-15 2.08D-09 XBig12= 1.30D-10 1.48D-06. 3 vectors produced by pass 6 Test12= 9.83D-15 2.08D-09 XBig12= 3.99D-14 3.07D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 237 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.321 -5.700 107.003 -0.537 0.448 74.780 206.359 -14.597 224.762 -0.920 0.784 140.747 (Enter /mnt/data/applications/G09/g09/l716.exe) PT391.100S Mon May 8 12:09:36 2017 -100.72932 -100.72931 -100.72928 -14.05293 -14.05290 -14.04840 -10.09190 -10.03688 -10.02530 -10.01164 -9.91916 -9.20797 -9.20789 -9.20787 -7.03497 -7.03475 -7.03473 -7.01965 -7.01962 -7.01962 -7.01920 -7.01918 -7.01905 -0.98664 -0.88509 -0.87007 -0.84797 -0.77019 -0.76961 -0.71201 -0.67861 -0.62471 -0.57013 -0.53979 -0.48960 -0.45959 -0.43790 -0.42910 -0.42518 -0.39723 -0.38879 -0.37290 -0.34152 -0.33152 -0.31931 -0.30794 -0.30300 -0.29726 -0.28513 -0.28146 -0.27028 -0.24691 -0.24023 -0.13289 -0.11638 -0.09582 -0.05051 -0.03771 0.03060 0.08263 0.10593 0.11275 0.11825 0.13975 0.15802 0.16136 0.16839 0.20185 0.21498 0.22686 0.23916 0.24925 0.26554 0.28468 0.30103 0.31361 0.33207 0.33313 0.33987 0.35861 0.37806 0.39764 0.40875 0.42415 0.45060 0.50297 0.50941 0.51986 0.54421 0.55022 0.56695 0.59614 0.61210 0.62768 0.63873 0.64876 0.66887 0.68179 0.70091 0.72945 0.75514 0.75883 0.76294 0.78283 0.80231 0.81790 0.89179 0.91417 0.94973 0.96925 1.00683 1.05026 1.07131 1.09349 1.14156 1.24107 1.30021 1.36213 1.41458 5.84367 5.84673 5.86851 5.87743 5.88000 5.89131 5.89242 5.89384 5.90302 8.59280 8.67912 8.73159 22.36672 22.39636 22.41714 22.50927 22.60300 31.42862 31.46555 31.50079 217.47084 217.55669 217.61744 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl N N N C C C C C H H H H 0.114841 0.138784 0.115054 -0.003186 0.050417 -0.009644 0.272849 0.081088 -0.745406 -0.731177 -0.309738 0.252387 0.255462 0.251992 0.266279 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl Cl N N N C C C C C 0.114841 0.138784 0.115054 -0.003186 0.050417 -0.009644 0.272849 0.081088 -0.745406 0.028664 -0.043459 0.00000 -1.12400920e+00 1.46299223e-01 3.32606900e-02 1.19321360e+02 -5.69969946e+00 1.07002536e+02 -5.36587418e-01 4.47923378e-01 7.47801343e+01 -24.0094 -5.3827 -0.0017 -0.0017 0.0005 7.6463 10.5988 14.2663 89.2661 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 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 -23.8412 13.8237 89.2327 135.6793 167.8815 204.0634 212.8928 237.9481 281.1946 307.1951 379.7042 413.8257 419.9428 555.4838 600.4308 664.9477 709.1638 738.9095 812.5409 833.7020 917.6048 927.9068 966.9565 1008.7062 1052.6735 1158.1659 1213.0526 1250.2643 1346.2781 1392.2739 1402.7729 1434.8036 1445.5843 1472.3447 1481.4651 2996.9356 3088.6287 3138.6358 3173.6537 1.0181 6.5628 14.3929 9.8815 5.0158 9.4610 20.2511 17.6064 18.5380 6.7279 28.5270 3.7800 3.1894 6.3083 5.8811 11.1860 5.4897 9.6024 8.0042 8.3772 12.5296 3.4573 1.5167 2.4418 1.6849 6.5861 6.2318 3.4671 3.4912 1.4083 1.7216 1.9157 1.2393 1.6704 4.5196 1.0417 1.0900 1.1025 1.0941 0.0003 0.0007 0.0675 0.1072 0.0833 0.2321 0.5408 0.5873 0.8636 0.3741 2.4232 0.3814 0.3314 1.1468 1.2492 2.9141 1.6266 3.0890 3.1136 3.4306 6.2158 1.7539 0.8355 1.4638 1.1001 5.2050 5.4029 3.1931 3.7281 1.6084 1.9960 2.3236 1.5258 2.1334 5.8444 5.5123 6.1265 6.3989 6.4927 0.8259 0.0061 0.0288 0.1653 1.8557 1.9264 0.0208 0.6412 0.3699 1.4529 0.2047 4.2733 1.7857 13.5164 50.1377 49.2430 120.4130 120.4402 35.6451 3.1960 0.9412 6.6900 0.5974 2.1894 18.5476 1.0856 16.1792 1.4405 2.9687 37.1532 133.6392 128.1744 35.2552 21.3716 235.2518 0.2910 7.4639 3.7421 9.9980 17 17 17 7 7 7 6 6 6 6 6 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 -0.01 0.45 0.43 0.02 -0.16 -0.17 -0.49 -0.19 -0.18 0.50 0.00 0.00 -0.02 -0.10 0.10 -0.08 0.00 0.00 0.14 0.11 -0.10 -0.08 0.00 0.00 -0.12 0.00 0.00 0.25 0.00 0.00 0.06 0.00 0.00 0.07 0.00 0.00 -0.12 0.00 0.00 0.04 0.00 0.00 -0.34 0.00 0.00 0.24 -0.05 0.17 -0.39 0.02 -0.07 -0.46 0.02 -0.08 -0.32 0.00 0.00 0.38 0.28 0.11 -0.03 0.00 0.00 0.03 -0.28 -0.10 -0.03 0.00 0.00 -0.34 0.00 0.00 -0.12 0.00 0.00 0.52 0.00 0.00 -0.27 0.00 0.00 0.07 0.00 0.00 -0.14 0.00 0.00 0.03 0.00 0.00 0.29 0.02 0.05 0.02 -0.01 -0.03 -0.04 -0.02 -0.02 0.08 0.00 0.00 0.47 -0.16 -0.02 -0.03 0.35 0.04 0.00 -0.17 -0.03 0.03 -0.09 0.10 0.00 0.11 0.14 0.00 0.08 -0.10 0.00 -0.01 0.17 0.00 -0.06 -0.07 0.00 0.00 0.10 0.00 -0.22 -0.23 0.00 0.16 -0.01 0.00 -0.23 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