Gaussian 09 GINC-KIMIK2076 CBGUSER 000052755 EM64L-G09RevD.01 18-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 207.01569999999992 0 1 AuxInfo=1/0/N:7,8,13,11,12,9,10,6,5,1,2,4,3/E:(1,2)(4,5)(6,7)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:25ClClNNCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s2s3s4;s4;s3;s3;s6;s6;s9;s10;s11s12;s4;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3471.inp" -scrdir="/scratch/" chk=000052755.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 000052755 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 35 35 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 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 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 3 4 4 4 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 5 5 5 7 8 5 6 14 9 10 15 16 17 18 19 20 11 21 12 22 13 23 13 24 25 1.8171 1.8185 1.4831 1.4653 1.4644 1.4648 1.3849 1.0149 1.4078 1.4077 1.0954 1.0962 1.0952 1.097 1.0938 1.095 1.3949 1.0879 1.3948 1.0849 1.3948 1.086 1.395 1.0861 1.086 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 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 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 5 5 7 5 5 6 1 1 1 2 2 3 4 4 9 3 3 3 15 15 16 3 3 3 18 18 19 6 6 11 6 6 12 9 9 13 10 10 13 11 11 12 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 8 8 6 14 14 2 3 4 3 4 4 9 10 10 15 16 17 16 17 17 18 19 20 19 20 20 11 21 21 12 22 22 13 23 23 13 24 24 12 25 25 112.5227 116.7981 109.8041 127.5849 115.8362 116.4933 105.9629 108.5341 104.5377 109.634 102.5509 124.2203 120.8861 120.9112 118.2028 111.1195 110.0817 113.0817 106.0278 108.567 107.6612 110.2102 112.3961 112.6926 104.8704 107.439 108.8276 120.9012 120.085 119.0138 120.9002 122.2536 116.8353 119.9984 120.0138 119.9878 120.0012 120.0493 119.949 119.9964 120.0057 119.9979 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|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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 6 6 6 14 14 14 5 5 14 14 4 4 10 10 4 4 9 9 6 6 21 21 6 6 22 22 9 9 23 23 10 10 24 24 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 1 2 4 1 2 4 15 16 17 15 16 17 18 19 20 18 19 20 1 2 3 1 2 3 9 10 9 10 11 21 11 21 12 22 12 22 13 23 13 23 13 24 13 24 12 25 12 25 11 25 11 25 -176.7711 -61.4577 59.986 -48.4284 66.885 -171.6713 -49.7765 -166.9286 72.6116 178.3043 61.1521 -59.3076 -179.6338 63.7839 -59.6282 -49.9908 -166.5732 70.0147 -64.9876 -175.4014 60.0072 111.5048 1.0909 -123.5005 176.1063 -3.9305 -0.3662 179.597 179.9641 -0.0244 -0.0001 -179.9886 -179.9578 -1.2003 0.0064 178.7639 -0.0051 -179.9756 179.9835 0.013 -0.0074 179.7141 -178.8299 0.8917 0.0041 -179.9205 179.9746 0.05 0.0021 179.9267 -179.7197 0.2049 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|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-06 129 150 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 25 25 25 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= 6105 NPrTT= 29710 LenC2= 5622 LenP2D= 18272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 7.96D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00245 0.00811 0.00882 0.01048 0.01202 0.01616 0.01676 0.01975 0.02032 0.02068 0.02100 0.02131 0.02156 0.02156 0.02157 0.02159 0.05914 0.07380 0.07433 0.07591 0.07624 0.08805 0.12954 0.14572 0.15616 0.15994 0.16000 0.16000 0.16001 0.16022 0.16038 0.16043 0.16214 0.16262 0.16358 0.18178 0.18676 0.21283 0.22002 0.22044 0.22840 0.23216 0.23839 0.28294 0.29857 0.33551 0.33829 0.34063 0.34156 0.34234 0.34470 0.34750 0.35102 0.35264 0.35277 0.35381 0.35457 0.36143 0.37400 0.41382 0.42027 0.43316 0.44977 0.45224 0.46042 0.46380 0.46627 0.49287 0.52962 RFO step: Lambda=-5.09111972D-07. 1 2 3 0.00174335 0.00000368 0.00000000 0.00000355 0.00000047 0.00000047 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3.73148 3.89870 2.62255 2.80810 2.79318 2.65052 2.69377 1.93192 2.68589 2.68223 2.07512 2.08361 2.09591 2.08367 2.07593 2.09629 2.66312 2.07373 2.66755 2.06496 2.67357 2.07043 2.67127 2.07086 2.06898 2.04194 2.08877 1.98437 2.19697 1.98437 2.03560 1.78105 1.91841 1.95390 1.94803 1.78655 2.05291 2.04865 2.14738 2.08710 1.92641 1.89497 1.92808 1.90431 1.90203 1.90781 1.89509 1.92365 1.93003 1.90794 1.90776 1.89923 2.09818 2.09037 2.09464 2.08633 2.09659 2.10022 2.10216 2.08330 2.09772 2.11347 2.07742 2.09228 2.07913 2.10125 2.10281 2.98811 -1.33196 0.72499 -0.78112 1.18199 -3.04425 -0.69390 -2.78047 1.41086 3.03868 0.95211 -1.13974 2.92748 0.83806 -1.26266 -0.82236 -2.91179 1.27068 -1.17402 -3.06916 1.07245 1.56887 -0.32627 -2.46785 2.97834 -0.17495 0.24574 -2.90756 3.12711 -0.01597 -0.00320 3.13691 -3.12782 0.02426 0.00183 -3.12929 0.00137 3.14053 -3.13873 0.00043 0.00138 -3.13420 3.13248 -0.00311 0.00182 3.13981 -3.13733 0.00066 -0.00321 -3.14119 3.13232 -0.00566 0.00006 0.00005 -0.00016 0.00016 0.00021 -0.00013 0.00004 -0.00004 0.00003 -0.00003 0.00001 -0.00005 -0.00004 -0.00005 -0.00004 -0.00004 -0.00008 -0.00002 -0.00003 0.00000 0.00001 -0.00002 -0.00010 -0.00001 -0.00002 -0.00007 0.00010 -0.00004 0.00000 0.00005 -0.00005 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00003 -0.00004 -0.00002 0.00003 0.00003 0.00003 -0.00006 -0.00004 -0.00006 0.00006 0.00006 0.00004 -0.00002 -0.00001 0.00003 -0.00001 -0.00004 0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00004 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00004 -0.00005 -0.00004 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00004 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00050 -0.00032 0.00056 0.00084 -0.00033 0.00019 -0.00014 0.00026 -0.00001 -0.00007 -0.00008 0.00004 -0.00014 -0.00011 0.00004 -0.00015 -0.00003 -0.00009 -0.00001 0.00012 0.00003 -0.00022 0.00009 -0.00009 0.00010 0.00043 -0.00076 0.00011 0.00056 -0.00042 0.00003 -0.00001 0.00031 -0.00001 0.00000 -0.00028 -0.00034 0.00026 0.00009 -0.00003 -0.00015 -0.00048 0.00038 0.00017 0.00012 -0.00020 0.00005 -0.00067 0.00059 0.00016 0.00009 -0.00008 -0.00009 0.00018 -0.00019 -0.00064 0.00083 0.00001 -0.00011 0.00010 0.00023 -0.00020 -0.00003 -0.00005 0.00017 -0.00011 0.00038 0.00040 0.00019 -0.00027 -0.00024 -0.00045 0.00022 -0.00014 0.00009 0.00042 0.00007 0.00030 -0.00114 -0.00177 -0.00147 -0.00149 -0.00212 -0.00182 -0.00034 -0.00048 -0.00031 0.00030 0.00016 0.00033 -0.00010 0.00018 -0.00096 -0.00069 0.00011 0.00003 -0.00016 -0.00023 -0.00025 -0.00038 0.00003 -0.00011 0.00016 0.00024 0.00024 0.00031 0.00010 0.00011 0.00022 0.00024 -0.00004 -0.00012 -0.00011 -0.00019 -0.00009 -0.00002 -0.00011 -0.00003 -0.00011 0.00060 -0.00010 0.00012 0.00005 -0.00004 -0.00001 0.00003 -0.00004 -0.00006 0.00006 -0.00007 -0.00013 -0.00001 -0.00006 -0.00011 -0.00003 0.00000 0.00003 0.00003 -0.00002 -0.00004 -0.00001 -0.00006 0.00003 -0.00034 0.00022 -0.00024 -0.00015 0.00009 0.00002 0.00008 0.00015 -0.00017 0.00000 -0.00022 0.00013 0.00022 -0.00025 0.00003 -0.00020 -0.00021 0.00006 0.00006 0.00010 0.00019 -0.00024 -0.00037 -0.00002 0.00011 0.00028 0.00024 -0.00001 -0.00003 0.00004 0.00004 0.00009 -0.00013 -0.00005 0.00015 -0.00010 -0.00013 0.00010 0.00003 0.00011 -0.00011 -0.00001 0.00094 0.00113 0.00093 0.00024 0.00043 0.00023 -0.00014 0.00003 -0.00011 0.00035 0.00052 0.00038 -0.00344 -0.00321 -0.00326 -0.00416 -0.00393 -0.00398 0.00050 0.00058 0.00067 0.00038 0.00045 0.00055 -0.00069 -0.00075 -0.00057 -0.00064 -0.00008 -0.00011 -0.00002 -0.00005 0.00003 0.00028 -0.00003 0.00022 0.00005 -0.00005 0.00008 -0.00001 0.00005 0.00007 -0.00020 -0.00018 -0.00003 -0.00005 0.00006 0.00005 -0.00002 -0.00001 -0.00004 -0.00002 -0.00016 0.00110 -0.00042 0.00068 0.00090 -0.00037 0.00019 -0.00011 0.00022 -0.00007 -0.00001 -0.00015 -0.00008 -0.00015 -0.00017 -0.00007 -0.00019 -0.00003 -0.00006 0.00002 0.00010 -0.00002 -0.00023 0.00003 -0.00006 -0.00024 0.00065 -0.00101 -0.00004 0.00065 -0.00040 0.00011 0.00014 0.00014 -0.00001 -0.00022 -0.00015 -0.00012 0.00000 0.00012 -0.00023 -0.00036 -0.00042 0.00044 0.00026 0.00032 -0.00045 -0.00032 -0.00069 0.00071 0.00044 0.00033 -0.00009 -0.00013 0.00022 -0.00015 -0.00055 0.00070 -0.00004 0.00004 0.00000 0.00010 -0.00009 -0.00001 0.00006 0.00006 -0.00012 0.00132 0.00153 0.00112 -0.00003 0.00018 -0.00022 0.00007 -0.00011 -0.00002 0.00077 0.00059 0.00068 -0.00458 -0.00497 -0.00473 -0.00565 -0.00604 -0.00580 0.00016 0.00009 0.00036 0.00068 0.00061 0.00088 -0.00079 -0.00058 -0.00153 -0.00132 0.00003 -0.00008 -0.00017 -0.00028 -0.00022 -0.00010 -0.00001 0.00011 0.00022 0.00019 0.00032 0.00029 0.00015 0.00018 0.00002 0.00006 -0.00008 -0.00016 -0.00005 -0.00014 -0.00011 -0.00002 -0.00014 -0.00005 3.73132 3.89980 2.62213 2.80878 2.79408 2.65016 2.69396 1.93181 2.68611 2.68216 2.07511 2.08346 2.09583 2.08352 2.07576 2.09621 2.66293 2.07370 2.66749 2.06498 2.67367 2.07042 2.67104 2.07090 2.06892 2.04171 2.08942 1.98336 2.19693 1.98501 2.03520 1.78116 1.91855 1.95404 1.94802 1.78633 2.05276 2.04853 2.14738 2.08722 1.92618 1.89462 1.92766 1.90475 1.90229 1.90813 1.89464 1.92332 1.92934 1.90865 1.90821 1.89956 2.09808 2.09024 2.09486 2.08618 2.09604 2.10092 2.10213 2.08334 2.09772 2.11357 2.07733 2.09227 2.07919 2.10130 2.10269 2.98943 -1.33043 0.72611 -0.78115 1.18217 -3.04447 -0.69383 -2.78057 1.41084 3.03945 0.95271 -1.13906 2.92290 0.83308 -1.26739 -0.82801 -2.91783 1.26488 -1.17386 -3.06907 1.07281 1.56955 -0.32566 -2.46697 2.97756 -0.17553 0.24421 -2.90888 3.12714 -0.01604 -0.00337 3.13663 -3.12804 0.02415 0.00182 -3.12918 0.00158 3.14072 -3.13842 0.00072 0.00153 -3.13402 3.13250 -0.00305 0.00174 3.13964 -3.13738 0.00053 -0.00332 -3.14122 3.13218 -0.00572 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000215 0.000043 0.008819 0.001744 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.589484e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 3 4 4 4 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 5 5 5 7 8 5 6 14 9 10 15 16 17 18 19 20 11 21 12 22 13 23 13 24 25 1.9746 2.0631 1.3878 1.486 1.4781 1.4026 1.4255 1.0223 1.4213 1.4194 1.0981 1.1026 1.1091 1.1026 1.0985 1.1093 1.4093 1.0974 1.4116 1.0927 1.4148 1.0956 1.4136 1.0959 1.0949 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 5 5 7 5 5 6 1 1 1 2 2 3 4 4 9 3 3 3 15 15 16 3 3 3 18 18 19 6 6 11 6 6 12 9 9 13 10 10 13 11 11 12 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 8 8 6 14 14 2 3 4 3 4 4 9 10 10 15 16 17 16 17 17 18 19 20 19 20 20 11 21 21 12 22 22 13 23 23 13 24 24 12 25 25 116.9947 119.6777 113.6958 125.8771 113.6958 116.6313 102.0465 109.9167 111.9502 111.6137 102.3617 117.623 117.379 123.0357 119.582 110.3754 108.574 110.4711 109.1087 108.9783 109.3095 108.5807 110.217 110.5825 109.3167 109.3068 108.8176 120.2166 119.7692 120.0141 119.5381 120.1255 120.3336 120.445 119.3642 120.1907 121.0927 119.0275 119.8789 119.1252 120.3925 120.482 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0001|-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|-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 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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 6 6 6 14 14 14 5 5 14 14 4 4 10 10 4 4 9 9 6 6 21 21 6 6 22 22 9 9 23 23 10 10 24 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 1 2 4 1 2 4 15 16 17 15 16 17 18 19 20 18 19 20 1 2 3 1 2 3 9 10 9 10 11 21 11 21 12 22 12 22 13 23 13 23 13 24 13 24 12 25 12 25 11 25 11 171.2063 -76.3159 41.5388 -44.7549 67.7229 -174.4224 -39.7575 -159.3089 80.8365 174.1035 54.5521 -65.3024 167.7323 48.0172 -72.3451 -47.118 -166.8331 72.8046 -67.2667 -175.8501 61.4466 89.8894 -18.694 -141.3973 170.6464 -10.0241 14.0798 -166.5907 179.1705 -0.9148 -0.1832 179.7316 -179.2107 1.3897 0.1047 -179.2949 0.0783 179.9391 -179.8363 0.0246 0.0793 -179.5764 179.4777 -0.178 0.1041 179.8977 -179.7556 0.038 -0.1838 -179.9772 179.4689 -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|-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 0 0 0 0 0 0 0 0 207.01569999999992 AuxInfo=1/0/N:7,8,13,11,12,9,10,6,5,1,2,4,3/E:(1,2)(4,5)(6,7)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:25ClClNNCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s2s3s4;s4;s3;s3;s6;s6;s9;s10;s11s12;s4;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.902809 0.000000 2.686088 2.705365 0.000000 2.604627 2.571047 2.605593 0.000000 1.817136 1.818461 1.483147 1.464846 0.000000 3.211679 3.943844 3.353387 1.384888 2.557026 0.000000 4.041288 3.098638 1.465289 3.144153 2.451879 3.902595 0.000000 3.015310 3.235909 1.464449 3.887576 2.510541 4.673595 2.397024 0.000000 4.431931 4.912451 4.692648 2.429302 3.822539 1.407814 5.034654 6.051725 0.000000 3.262509 4.720073 3.329854 2.429483 3.002950 1.407676 4.081208 4.478252 2.415909 0.000000 5.394147 6.247840 5.692456 3.705106 4.993161 2.438173 6.051725 7.021213 1.394898 2.789776 0.000000 4.483097 6.097662 4.633533 3.705140 4.397343 2.437995 5.284901 5.720765 2.789657 1.394844 2.416008 0.000000 5.415299 6.749864 5.668227 4.200158 5.224411 2.815270 6.157505 6.881126 2.415948 2.416087 1.394821 1.394996 0.000000 3.269734 2.458341 3.330039 1.014859 2.114580 2.049827 3.610569 4.559961 2.577798 3.321883 3.966569 4.485871 4.740557 0.000000 4.367460 3.372781 2.122165 2.782597 2.647384 3.370402 1.095384 3.362800 4.302243 3.734763 5.295620 4.845741 5.525368 3.146680 0.000000 4.792579 4.141322 2.109925 4.084806 3.389992 4.628741 1.096206 2.656137 5.755945 4.542144 6.617907 5.594177 6.548198 4.632137 1.750601 0.000000 4.460494 2.802157 2.145893 3.635321 2.851725 4.633923 1.095211 2.685593 5.694855 5.009937 6.829407 6.269537 7.076651 3.860252 1.778577 1.769077 0.000000 4.025116 4.182964 2.111397 4.706933 3.442192 5.359969 2.571091 1.096999 6.725075 5.006240 7.598929 6.130051 7.343005 5.406281 3.594684 2.355542 2.902009 0.000000 2.643869 3.753960 2.135813 4.196835 2.845058 4.831891 3.359888 1.093824 6.234682 4.447335 7.109454 5.608066 6.843579 4.957664 4.218950 3.594328 3.744056 1.736589 0.000000 3.360400 2.869303 2.140273 4.252784 2.819847 5.266941 2.765740 1.094958 6.590721 5.300076 7.684925 6.611323 7.693812 4.727857 3.765208 3.165921 2.604957 1.767002 1.780008 0.000000 4.881289 4.841667 5.159039 2.675497 4.138656 2.168146 5.359258 6.524627 1.087870 3.408315 2.145042 3.877413 3.395084 2.386620 4.573322 6.183438 5.844652 7.255961 6.796433 6.912976 0.000000 2.826030 4.528713 2.687934 2.711718 2.712003 2.188290 3.650259 3.625314 3.419095 1.084908 3.873367 2.118699 3.376766 3.714935 3.587699 3.994842 4.612747 4.090656 3.498945 4.543067 4.335296 0.000000 6.363278 7.054731 6.701574 4.580834 5.944468 3.420086 6.971682 8.055458 2.154212 3.875777 1.086001 3.400095 2.153867 4.666160 6.143165 7.551291 7.696420 8.641440 8.168883 8.678876 2.465788 4.959252 0.000000 4.950598 6.817767 5.046199 4.581391 5.039184 3.420239 5.756064 5.951880 3.875753 2.154626 3.399897 1.086103 2.153696 5.439136 5.441431 5.896632 6.795661 6.229550 5.725737 6.930577 4.963494 2.428667 4.296537 0.000000 6.395311 7.834136 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120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70064 -100.69313 -14.03711 -14.03507 -10.07770 -9.94744 -9.92475 -9.92468 -9.89898 -9.89813 -9.89458 -9.88968 -9.88816 -9.18214 -9.17435 -7.00707 -6.99995 -6.99433 -6.99396 -6.98622 -6.98590 -0.92300 -0.86133 -0.79843 -0.76283 -0.75398 -0.67646 -0.67086 -0.65654 -0.63142 -0.57080 -0.55809 -0.52167 -0.49157 -0.47968 -0.45523 -0.43834 -0.43188 -0.40899 -0.39477 -0.38667 -0.37926 -0.36991 -0.36550 -0.36194 -0.34453 -0.33686 -0.31322 -0.29997 -0.28891 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AuxInfo=1/0/N:7,8,13,11,12,9,10,6,5,1,2,4,3/E:(1,2)(4,5)(6,7)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:25ClClNNCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s2s3s4;s4;s3;s3;s6;s6;s9;s10;s11s12;s4;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.139421 0.000000 2.773461 2.879520 0.000000 2.817255 2.731787 2.387102 0.000000 1.974614 2.063104 1.387792 1.402597 0.000000 3.451183 4.149614 3.129077 1.425484 2.518482 0.000000 4.187881 3.492201 1.485985 2.862257 2.450765 3.457616 0.000000 3.083276 3.428184 1.478089 3.747375 2.478302 4.503310 2.481592 0.000000 4.620048 5.037172 4.477697 2.432198 3.759184 1.421310 4.591974 5.889511 0.000000 3.584427 4.995197 3.160811 2.500537 3.028559 1.419377 3.585499 4.320395 2.454911 0.000000 5.621878 6.407937 5.511212 3.732320 4.962155 2.454025 5.565913 6.878207 1.409261 2.831304 0.000000 4.809853 6.373967 4.512198 3.773265 4.435367 2.445979 4.773507 5.601547 2.816970 1.411604 2.438574 0.000000 5.711932 6.989794 5.536094 4.265576 5.245726 2.841470 5.651794 6.767105 2.451170 2.460037 1.414794 1.413578 0.000000 3.276354 2.539524 3.197465 1.022327 2.040823 2.093711 3.574151 4.472713 2.574641 3.380687 3.977105 4.534238 4.785151 0.000000 4.459170 3.751366 2.133133 2.445530 2.621614 2.807103 1.098106 3.424384 3.734399 3.138507 4.676861 4.217183 4.887723 3.107535 0.000000 4.832723 4.514114 2.113683 3.779941 3.335624 4.100119 1.102597 2.682203 5.244809 3.874424 6.022933 4.883102 5.877582 4.584292 1.792840 0.000000 4.708013 3.239774 2.142682 3.405891 2.910091 4.267177 1.109110 2.797648 5.294872 4.606206 6.378904 5.822861 6.615219 3.876266 1.796698 1.804052 0.000000 4.010275 4.432302 2.106934 4.480385 3.367799 5.024478 2.626182 1.102630 6.409630 4.606881 7.261966 5.743743 6.986979 5.295358 3.627277 2.352402 3.014645 0.000000 2.523542 3.749596 2.124566 4.021356 2.707374 4.689854 3.416486 1.098536 6.091866 4.397409 7.029362 5.633310 6.845539 4.737150 4.230377 3.623371 3.829372 1.795532 0.000000 3.583366 3.091530 2.137329 4.190566 2.881288 5.185345 2.858672 1.109308 6.504356 5.227588 7.612644 6.562012 7.648042 4.724718 3.852117 3.198035 2.730153 1.804210 1.795409 0.000000 4.993272 4.871345 4.922811 2.640412 4.033732 2.184755 4.973831 6.346676 1.097370 3.448875 2.176552 3.914336 3.444504 2.344885 4.094516 5.766645 5.483416 6.967492 6.595673 6.805898 0.000000 3.142399 4.801851 2.538654 2.756405 2.741437 2.183018 3.195486 3.453710 3.447234 1.092730 3.923994 2.178237 3.448597 3.747759 3.092028 3.340543 4.250677 3.658844 3.467591 4.453943 4.354528 0.000000 6.565857 7.176511 6.521055 4.599352 5.903332 3.442526 6.500935 7.915427 2.168101 3.926895 1.095625 3.435549 2.181982 4.663823 5.549710 6.985134 7.244171 8.319115 8.081464 8.604856 2.495435 5.019582 0.000000 5.294636 7.126142 4.972353 4.661583 5.105221 3.434472 5.264833 5.857719 3.912789 2.166735 3.433859 1.095854 2.177728 5.498343 4.854282 5.167003 6.360611 5.837387 5.817895 6.896943 5.010146 2.495258 4.345391 0.000000 6.701183 8.084355 6.556442 5.360325 6.323087 3.936325 6.629553 7.740843 3.443858 3.451302 2.183504 2.183363 1.094857 5.860471 5.862543 6.758949 7.610235 7.886360 7.793278 8.658391 4.349321 4.351881 2.519673 2.514898 0.000000 1.0126067 0.3726256 0.3600817 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= 168 168 168 168 168 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 29710 LenC2= 5616 LenP2D= 18290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 9.09D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1378.68617201664 -1376.46045793896 2.225714077681 -1378.79845337743 -2.337995438474 -1378.94159377193 -0.143140394500 -1378.95109452860 -0.009500756665 -1378.95695694032 -0.005862411725 -1378.95740716061 -0.000450220291 -1378.95747494801 -0.000067787394 -1378.95747995696 -0.000005008949 -1378.95748931259 -0.000009355635 -1378.95748926346 0.000000049136 -1378.95748946770 -0.000000204245 -1378.95748971847 -0.000000250765 -1378.95748972923 -0.000000010764 -1378.95748972937 -0.000000000141 -1378.95748972949 -0.000000000116 -1378.95748972948 0.000000000001 -1378.95748973 17 1.374708147995e+03 -5.311228582532e+03 1.528889171101e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 402653184 MDV= 296905465 LenX= 296905465 LenY= 296876124 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.77271166e-01 -2.75684374e-01 -8.85506360e-01 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 17 17 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.003389979 -0.014125766 0.044091786 0.036441501 0.042154928 -0.006107241 -0.026161360 0.019020212 0.001727224 0.027959840 -0.010710520 -0.024014388 -0.026405113 -0.020541684 -0.014696909 -0.005418967 -0.017459936 0.003350429 -0.011607028 -0.003262281 -0.014199900 0.002598624 -0.010572555 0.012620991 0.003569251 0.012680767 -0.002857016 0.004640492 -0.014378104 0.002987289 -0.003008312 0.003971428 -0.001310288 -0.000332528 -0.001673274 0.000396767 -0.016408910 -0.007455066 0.000834160 0.005084464 0.004331291 -0.000420575 -0.004443828 0.003878828 0.000118028 0.000773147 -0.006007302 0.001163449 0.007875129 0.007104441 -0.000502638 -0.002569133 -0.001747113 -0.007550266 -0.003134785 0.002825189 0.005256960 0.007672845 0.007897738 0.000721834 0.001906815 0.006905328 -0.001647576 0.007975088 0.001376349 -0.000279192 -0.004494512 0.004351758 -0.001655026 0.000329008 -0.006076586 0.001853368 -0.006231707 -0.002488070 0.000118729 0.044091786 0.012442123 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1378.99269466061 -1378.99273535452 -0.000040693910 -1378.99273463033 0.000000724193 -1378.99289174896 -0.000157118629 -1378.99289201276 -0.000000263805 -1378.99289183559 0.000000177170 -1378.99289214393 -0.000000308332 -1378.99289214664 -0.000000002715 -1378.99289214720 -0.000000000557 -1378.99289214724 -0.000000000040 -1378.99289214725 -0.000000000009 -1378.99289215 11 1.374008203214e+03 -5.267826580117e+03 1.507722069367e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 402653184 MDV= 296905465 LenX= 296905465 LenY= 296876124 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= 14535 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 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 V V V V V V V V V V V V V V V V V V -100.678473 -100.662711 -14.056433 -14.046587 -10.070924 -9.963078 -9.940652 -9.935275 -9.915313 -9.914559 -9.913009 -9.909878 -9.907727 -9.157167 -9.141218 -6.982406 -6.969693 -6.969569 -6.965416 -6.954595 -6.954019 -0.930027 -0.865046 -0.780113 -0.740350 -0.706913 -0.685820 -0.679430 -0.665469 -0.651141 -0.575414 -0.564531 -0.523650 -0.497608 -0.482272 -0.454059 -0.445949 -0.433390 -0.406442 -0.396972 -0.386749 -0.381454 -0.372392 -0.369967 -0.364561 -0.352749 -0.337000 -0.325198 -0.310246 -0.283856 -0.263608 -0.255187 -0.245674 -0.234246 -0.230732 -0.221398 -0.198518 -0.078851 -0.050527 -0.044463 -0.018484 0.063548 0.069851 0.090297 0.093387 0.095116 0.099609 0.127086 0.130910 0.134138 0.142821 0.148214 0.155911 0.161866 0.171621 0.187954 0.193196 0.204029 0.215857 0.221352 0.230109 0.240534 0.246709 0.257342 0.278034 0.281981 0.290001 0.309498 0.321850 0.329104 0.338644 0.341673 0.349723 0.357425 0.372274 0.379515 0.383892 0.395660 0.400644 0.416153 0.423844 0.433599 0.436145 0.475535 0.485201 0.496890 0.525583 0.559672 0.563626 0.583446 0.607232 0.615116 0.615578 0.640765 0.647019 0.649345 0.681900 0.700574 0.716107 0.725652 0.751019 0.767447 0.794172 0.821767 0.852797 0.893801 0.901392 0.911042 0.942928 0.948826 0.962383 0.976276 0.998094 1.001308 1.017153 1.049678 1.090224 1.117090 1.124942 1.139573 1.147765 1.165318 1.197871 1.236007 1.284321 1.307768 1.400831 1.479407 1.526125 5.900890 5.934401 5.939114 5.945087 5.946714 5.979085 8.679227 8.749711 22.278172 22.434650 22.534698 22.535542 22.551049 22.581400 22.627794 22.670634 22.765316 31.457659 31.522382 217.557268 217.632275 137.016976 137.017121 22.047773 22.044462 15.964440 15.957169 15.957142 15.957072 15.954891 15.956233 15.955973 15.954705 15.956226 21.398348 21.398563 20.480394 20.496694 20.497137 20.482038 20.495888 20.496873 1.838452 1.922079 1.583869 2.489611 2.816981 1.714851 2.020352 1.626615 1.765099 1.637921 1.490166 1.606609 1.281458 1.476746 1.474436 1.317873 1.149094 1.420378 1.282485 1.544677 1.196837 1.202194 1.239815 1.380746 1.320854 1.339089 1.407532 1.367355 1.519478 2.223976 2.235040 2.335163 1.546385 2.099876 2.041676 1.602216 2.634652 1.989515 1.394762 1.973466 1.553724 1.435043 1.198304 1.499238 1.409981 1.504968 1.159813 1.245569 1.137578 1.235474 1.204007 1.411395 1.368340 1.478015 1.632630 1.555077 1.742695 1.132714 1.584272 1.419217 1.332159 1.290798 1.391967 1.354468 1.320192 1.795544 1.074569 1.742166 1.403789 2.129899 2.001452 2.160158 1.629835 1.917246 1.569911 1.963665 2.028510 1.713967 2.027982 1.866769 2.366257 2.172363 2.004282 2.032596 1.954191 2.294372 2.479636 2.189946 2.247604 3.035525 2.050570 2.831198 2.901303 2.358062 2.196261 2.628563 2.811060 2.925457 3.066579 2.981493 3.196990 2.962934 2.890903 2.876233 2.913535 2.933070 2.982403 3.017194 3.166864 3.002766 3.096405 3.027638 3.114426 2.831894 2.956731 2.860559 2.865607 2.670581 2.830059 2.700016 2.626660 2.820103 2.585487 2.836283 2.827969 3.787742 3.412097 3.667516 16.528106 16.526439 16.526472 16.552029 16.522874 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0.00044 -0.00115 0.00008 0.00012 0.00014 0.00213 0.00213 -0.00068 0.00172 0.00016 0.00044 -0.00003 -0.00014 0.00011 -0.00026 -0.00005 0.00005 -0.00311 -0.00507 -0.00092 -0.00199 -0.00202 0.00308 0.00532 0.00100 -0.00637 0.00405 0.00572 0.00601 0.01876 0.00131 0.03006 -0.09028 0.00673 0.00027 0.05963 -0.03405 -0.01220 -0.01476 -0.00527 -0.03771 -0.02947 -0.04785 -0.18937 0.00456 0.00150 -0.00606 -0.00441 -0.01367 -0.00146 0.00578 -0.01581 -0.00343 -0.00279 0.00517 -0.00044 0.01709 0.05493 0.10479 0.53143 -0.19243 -0.24532 0.03912 -0.68535 -0.09071 -0.06174 0.11876 0.02683 -0.53264 0.25877 -0.13638 0.36368 -0.60599 -0.12570 -0.05901 0.41803 -0.31955 0.09959 0.78859 -0.42147 -0.05460 0.26257 -0.80698 0.06636 -0.46655 -0.35541 -0.47957 -0.51383 1.47373 -1.02425 1.71842 -0.98014 0.38577 -0.64614 -0.39828 -0.26374 0.24179 0.15893 0.62591 -0.13621 0.13762 0.32659 -0.10514 0.98867 0.60743 -1.50123 -1.27028 2.94491 -0.17335 -0.67471 0.91721 0.00875 -0.71054 -0.03638 -0.28547 0.08124 -0.26748 -0.17960 0.30457 -0.13872 0.26021 0.29252 -0.34612 0.73503 -0.14595 -0.34139 1.03960 -0.21289 -0.72775 -0.59938 -0.17762 0.33381 0.88192 -0.70178 -1.01311 -1.81762 -1.32236 1.08642 -1.84289 -0.26624 2.31836 -0.32064 1.47610 -1.21778 -1.55410 -0.01697 -0.00214 0.01222 0.00694 -0.01763 0.02301 -0.03447 0.00818 -0.06869 -0.01172 -0.01216 0.15100 -0.00440 -0.02889 0.00925 -0.01855 -0.04833 0.01514 -0.03379 -0.00666 0.00109 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 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 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74385 1.22400 0.97464 1.01140 1.08454 0.92063 1.80222 1.80191 1.78275 0.22784 0.22780 0.22991 0.91097 0.90782 0.65661 0.98237 0.96528 0.59606 0.74384 1.22402 0.97427 1.01231 1.07485 0.93198 1.79456 1.79103 1.80147 0.22907 0.22955 0.22835 0.80552 0.75860 0.89675 0.87363 0.79652 0.99286 1.15926 0.83109 0.82872 0.66093 1.07217 1.03188 0.95184 0.24303 0.14897 0.06598 1.15910 0.83112 0.81702 0.73023 0.94425 0.99403 1.19043 0.03779 0.18494 0.42719 1.17478 0.81397 0.72946 0.79901 0.81153 0.78436 0.76926 0.12203 0.17831 0.12750 1.17442 0.81411 0.76861 0.30743 0.82874 0.92350 0.81294 -0.08436 -0.14802 0.17299 1.17427 0.81433 0.73564 0.69883 0.97477 0.96174 0.74585 0.22305 0.20485 0.06538 1.17426 0.81434 0.73532 0.69329 0.82052 0.90549 0.96074 0.11621 0.16237 0.19266 1.17434 0.81413 0.74763 0.54759 0.90674 0.91902 0.80219 0.08229 0.17983 0.25332 1.17434 0.81411 0.75198 0.51881 0.94285 0.89479 0.79241 0.08204 0.09094 0.24471 1.17443 0.81416 0.75737 0.51587 0.92366 0.91555 0.76224 0.07501 0.02326 0.23293 1.17442 0.81412 0.75615 0.53298 0.90955 0.93165 0.75959 -0.04031 0.14868 0.23701 1.17440 0.81420 0.75329 0.52859 0.93017 0.90202 0.77735 0.12784 0.01545 0.23549 0.48606 0.18109 0.50974 0.21990 0.51170 0.26042 0.50727 0.24961 0.51210 0.27222 0.50643 0.22925 0.50590 0.24797 0.51477 0.25884 0.51252 0.21377 0.51577 0.25587 0.51587 0.25827 0.51548 0.25378 Mulliken charges: 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 Cl Cl N N C C C C C C C C C H H H H H H H H H H H H -0.050623 -0.159190 0.006139 -0.316103 -0.310200 0.429638 -0.598710 -0.575203 -0.427079 -0.306982 -0.194470 -0.223838 -0.258787 0.332854 0.270361 0.227884 0.243120 0.215681 0.264327 0.246121 0.226386 0.273709 0.228358 0.225868 0.230740 0.00000 -4.67315329e-01 -9.65728312e-01 -1.19246117e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1878 -2.4546 -3.0309 4.0771 -87.7133 -86.6448 -96.8082 -11.4965 -4.4066 -2.3707 2.6754 3.7439 -6.4194 -11.4965 -4.4066 -2.3707 -152.9284 -52.7793 -53.1309 -58.6378 -50.5242 -29.7993 -34.0151 -19.9339 -17.8115 2.9579 -2896.3061 -819.7761 -687.6152 -250.8723 -134.2979 -193.3307 -40.7231 -160.5530 -30.0943 -645.1779 -654.0940 -263.6070 -30.8752 -52.1152 -69.4462 0 -1378.9928921 9.115E-9 8.818E-5 1.9891183,2.7835316,-4.7726499,-8.5473438,-3.2761845,-1.7625709 C01 [X(C9H12Cl2N2)] -0.4673153 -0.9657283 -1.1924612 @ -0.000011028 -0.000006139 0.000049066 0.000018171 0.000047790 -0.000037256 -0.000234576 0.000191147 0.000235433 0.000218925 -0.000028353 0.000046121 -0.000091311 -0.000086573 -0.000166729 -0.000031204 -0.000033017 0.000022007 0.000071675 0.000006928 -0.000283714 0.000318674 -0.000233309 0.000094664 -0.000118173 0.000016318 0.000009120 -0.000044535 -0.000047533 -0.000026473 0.000053586 0.000045906 -0.000001189 -0.000065288 0.000070742 -0.000006743 0.000077978 -0.000053823 0.000030340 -0.000049895 -0.000042616 -0.000066575 -0.000023359 0.000004313 0.000023518 0.000000473 0.000031093 0.000048717 -0.000032935 -0.000017714 0.000033790 -0.000056891 0.000052500 0.000007977 -0.000014262 0.000066674 -0.000035654 -0.000061238 0.000012948 -0.000037068 0.000009193 -0.000019645 0.000008839 0.000031867 0.000041574 0.000010000 0.000006953 -0.000025499 0.000003095 0.000003325 0.000008175 0.000018966 0.000023877 -0.000001887 0.000019749 207.01569999999992 AuxInfo=1/0/N:7,8,13,11,12,9,10,6,5,1,2,4,3/E:(1,2)(4,5)(6,7)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:25ClClNNCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s2s3s4;s4;s3;s3;s6;s6;s9;s10;s11s12;s4;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000052755 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H12Cl2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 207.01569999999992 0 1 AuxInfo=1/0/N:7,8,13,11,12,9,10,6,5,1,2,4,3/E:(1,2)(4,5)(6,7)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:25ClClNNCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s2s3s4;s4;s3;s3;s6;s6;s9;s10;s11s12;s4;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24041.inp" -scrdir="/scratch/" chk=000052755-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 000052755 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 35 35 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 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| 0.000349 0.000101 0.079181 0.023337 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.524493e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1007.1034216526 170 384 170 57 57 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.01569999999992 AuxInfo=1/0/N:7,8,13,11,12,9,10,6,5,1,2,4,3/E:(1,2)(4,5)(6,7)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:25ClClNNCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s2s3s4;s4;s3;s3;s6;s6;s9;s10;s11s12;s4;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.139420 0.000000 2.773461 2.879520 0.000000 2.817255 2.731787 2.387103 0.000000 1.974614 2.063103 1.387792 1.402598 0.000000 3.451183 4.149615 3.129078 1.425484 2.518482 0.000000 4.187882 3.492201 1.485985 2.862258 2.450765 3.457616 0.000000 3.083276 3.428184 1.478089 3.747375 2.478302 4.503311 2.481592 0.000000 4.620048 5.037172 4.477697 2.432198 3.759185 1.421310 4.591973 5.889511 0.000000 3.584427 4.995197 3.160811 2.500537 3.028559 1.419377 3.585499 4.320395 2.454910 0.000000 5.621878 6.407936 5.511212 3.732320 4.962155 2.454025 5.565913 6.878207 1.409261 2.831303 0.000000 4.809853 6.373967 4.512199 3.773266 4.435368 2.445979 4.773508 5.601548 2.816970 1.411604 2.438574 0.000000 5.711931 6.989794 5.536094 4.265576 5.245726 2.841470 5.651794 6.767105 2.451170 2.460037 1.414794 1.413577 0.000000 3.276354 2.539524 3.197466 1.022327 2.040823 2.093712 3.574152 4.472714 2.574641 3.380687 3.977105 4.534239 4.785151 0.000000 4.459170 3.751366 2.133132 2.445530 2.621613 2.807103 1.098106 3.424383 3.734399 3.138507 4.676861 4.217183 4.887723 3.107535 0.000000 4.832724 4.514114 2.113683 3.779941 3.335624 4.100120 1.102598 2.682203 5.244809 3.874424 6.022933 4.883103 5.877582 4.584293 1.792840 0.000000 4.708013 3.239774 2.142682 3.405891 2.910091 4.267177 1.109110 2.797647 5.294872 4.606207 6.378904 5.822861 6.615219 3.876266 1.796698 1.804053 0.000000 4.010275 4.432302 2.106934 4.480386 3.367799 5.024479 2.626183 1.102630 6.409631 4.606882 7.261966 5.743744 6.986980 5.295359 3.627278 2.352403 3.014645 0.000000 2.523542 3.749595 2.124565 4.021356 2.707373 4.689854 3.416486 1.098537 6.091866 4.397409 7.029362 5.633310 6.845538 4.737150 4.230377 3.623371 3.829372 1.795532 0.000000 3.583367 3.091530 2.137328 4.190566 2.881287 5.185346 2.858672 1.109308 6.504356 5.227588 7.612644 6.562013 7.648042 4.724718 3.852117 3.198035 2.730153 1.804211 1.795409 0.000000 4.993272 4.871345 4.922811 2.640412 4.033733 2.184755 4.973831 6.346676 1.097371 3.448875 2.176553 3.914336 3.444504 2.344885 4.094516 5.766646 5.483416 6.967493 6.595673 6.805898 0.000000 3.142398 4.801850 2.538654 2.756405 2.741436 2.183019 3.195486 3.453710 3.447234 1.092731 3.923994 2.178238 3.448598 3.747759 3.092028 3.340543 4.250677 3.658844 3.467590 4.453943 4.354529 0.000000 6.565858 7.176511 6.521056 4.599352 5.903332 3.442526 6.500935 7.915428 2.168102 3.926895 1.095626 3.435549 2.181983 4.663824 5.549710 6.985135 7.244172 8.319116 8.081464 8.604856 2.495435 5.019583 0.000000 5.294636 7.126141 4.972353 4.661583 5.105221 3.434472 5.264833 5.857719 3.912789 2.166734 3.433860 1.095855 2.177729 5.498343 4.854282 5.167003 6.360611 5.837387 5.817894 6.896943 5.010147 2.495259 4.345392 0.000000 6.701183 8.084355 6.556442 5.360325 6.323087 3.936325 6.629553 7.740842 3.443858 3.451302 2.183504 2.183363 1.094857 5.860472 5.862543 6.758949 7.610235 7.886360 7.793278 8.658391 4.349321 4.351882 2.519673 2.514898 0.000000 C9H12Cl2N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.01569999999992 AuxInfo=1/0/N:7,8,13,11,12,9,10,6,5,1,2,4,3/E:(1,2)(4,5)(6,7)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:25ClClNNCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s2s3s4;s4;s3;s3;s6;s6;s9;s10;s11s12;s4;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.0126068 0.3726256 0.3600817 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= 6105 NPrTT= 29710 LenC2= 5616 LenP2D= 18290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 9.09D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1378.76599327377 -1378.48747769815 0.278515575630 -1378.90937556028 -0.421897862133 -1378.97538924881 -0.066013688530 -1378.98800821306 -0.012618964251 -1378.99216333195 -0.004155118889 -1378.99260912748 -0.000445795535 -1378.99276382026 -0.000154692782 -1378.99276946845 -0.000005648189 -1378.99277122168 -0.000001753223 -1378.99281608590 -0.000044864220 -1378.99281650380 -0.000000417898 -1378.99281627133 0.000000232462 -1378.99281662980 -0.000000358467 -1378.99281663678 -0.000000006979 -1378.99281663699 -0.000000000207 -1378.99281663702 -0.000000000030 -1378.99281663704 -0.000000000025 -1378.99281664 18 1.374008264907e+03 -5.267826737091e+03 1.507722233895e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 402653184 MDV= 296905185 LenX= 296905185 LenY= 296875844 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147912. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.26D-15 1.28D-09 XBig12= 3.51D+02 9.03D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.26D-15 1.28D-09 XBig12= 6.54D+01 1.31D+00. 75 vectors produced by pass 2 Test12= 8.26D-15 1.28D-09 XBig12= 4.16D-01 7.24D-02. 75 vectors produced by pass 3 Test12= 8.26D-15 1.28D-09 XBig12= 2.01D-04 1.30D-03. 47 vectors produced by pass 4 Test12= 8.26D-15 1.28D-09 XBig12= 4.52D-08 2.30D-05. 3 vectors produced by pass 5 Test12= 8.26D-15 1.28D-09 XBig12= 2.88D-12 1.41D-07. 2 vectors produced by pass 6 Test12= 8.26D-15 1.28D-09 XBig12= 8.86D-16 4.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 352 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.505 6.282 130.937 -1.749 10.036 98.438 310.646 31.905 274.700 -7.791 38.559 179.819 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1080.900S 2017-05-18T07:23:16.000+02:00 -100.67848 -100.66271 -14.05644 -14.04660 -10.07093 -9.96307 -9.94065 -9.93528 -9.91530 -9.91455 -9.91299 -9.90986 -9.90772 -9.15717 -9.14122 -6.98241 -6.96969 -6.96957 -6.96542 -6.95459 -6.95402 -0.93003 -0.86505 -0.78010 -0.74035 -0.70691 -0.68582 -0.67943 -0.66547 -0.65114 -0.57541 -0.56452 -0.52365 -0.49760 -0.48227 -0.45406 -0.44594 -0.43339 -0.40644 -0.39697 -0.38675 -0.38145 -0.37240 -0.36997 -0.36456 -0.35275 -0.33699 -0.32519 -0.31024 -0.28385 -0.26361 -0.25518 -0.24566 -0.23424 -0.23073 -0.22140 -0.19852 -0.07885 -0.05053 -0.04446 -0.01848 0.06354 0.06983 0.09030 0.09339 0.09511 0.09961 0.12710 0.13091 0.13414 0.14279 0.14822 0.15591 0.16187 0.17162 0.18795 0.19319 0.20404 0.21587 0.22137 0.23007 0.24053 0.24671 0.25735 0.27805 0.28204 0.29000 0.30951 0.32183 0.32912 0.33864 0.34166 0.34972 0.35739 0.37225 0.37957 0.38387 0.39564 0.40071 0.41613 0.42387 0.43361 0.43616 0.47553 0.48521 0.49689 0.52560 0.55966 0.56359 0.58343 0.60723 0.61510 0.61557 0.64078 0.64699 0.64943 0.68188 0.70056 0.71607 0.72571 0.75101 0.76745 0.79421 0.82176 0.85279 0.89380 0.90139 0.91104 0.94295 0.94884 0.96238 0.97628 0.99807 1.00132 1.01715 1.04968 1.09022 1.11708 1.12494 1.13957 1.14777 1.16532 1.19784 1.23601 1.28432 1.30772 1.40082 1.47942 1.52609 5.90089 5.93443 5.93912 5.94508 5.94672 5.97909 8.67922 8.74970 22.27819 22.43465 22.53469 22.53555 22.55106 22.58140 22.62780 22.67065 22.76533 31.45765 31.52237 217.55727 217.63227 1-A. Mulliken charges: 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 Cl Cl N N C C C C C C C C C H H H H H H H H H H H H -0.050572 -0.159286 0.006137 -0.316128 -0.310094 0.429573 -0.598671 -0.575236 -0.427230 -0.306756 -0.194452 -0.223918 -0.258772 0.332882 0.270360 0.227878 0.243108 0.215704 0.264303 0.246118 0.226416 0.273646 0.228357 0.225904 0.230729 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 Cl N N C C C C C C C C C -0.050572 -0.159286 0.006137 0.016754 -0.310094 0.429573 0.142676 0.150889 -0.200814 -0.033110 0.033905 0.001986 -0.028043 0.00000 7.14394252e-01 9.62345508e-01 -1.06613079e+00 1.81505179e+02 6.28178303e+00 1.30937463e+02 -1.74904655e+00 1.00355427e+01 9.84381486e+01 -8.0582 -0.0002 0.0013 0.0034 8.4316 12.9877 45.3483 53.2602 66.5582 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.3210 53.2079 66.5365 89.6203 108.0926 121.5588 161.5912 177.9345 208.4626 238.6038 241.5120 315.2024 329.5679 372.4422 384.3600 406.2427 451.0175 502.0783 535.4194 586.3014 613.3399 648.7053 693.7630 731.3935 761.7063 809.1612 834.7709 861.5562 903.3165 967.6998 984.5119 988.7019 1024.5148 1041.1209 1049.3527 1086.2277 1090.2423 1142.8061 1172.7788 1190.5217 1201.1021 1221.2222 1268.3281 1319.7155 1380.2178 1386.6708 1419.7065 1424.3747 1455.5520 1458.3098 1471.6084 1479.5625 1483.5896 1486.5713 1507.1133 1598.8619 1615.8443 2967.0313 2972.4232 3074.3251 3076.5050 3118.4355 3132.7607 3136.9200 3143.5261 3144.9941 3164.8196 3178.1833 3537.1451 4.2224 5.0015 1.4844 3.2658 1.6847 1.8196 2.2007 8.3069 5.7073 4.5919 13.3603 8.1969 3.5277 3.1232 4.4704 2.9043 2.7732 2.2826 5.0765 2.1320 4.9355 3.8185 2.0010 6.2650 1.6900 5.3851 1.2838 4.1075 1.4665 1.3665 5.6745 1.3287 2.3330 1.7732 1.7793 1.2591 1.5367 1.4195 1.0542 1.1122 3.1062 3.1831 2.3718 1.4426 4.4541 2.5518 1.1344 1.8965 1.0946 1.1496 1.1368 1.1946 1.4986 2.1418 1.3375 5.5838 6.1087 1.0432 1.0441 1.0926 1.0916 1.0878 1.0869 1.0988 1.0991 1.0934 1.0977 1.0970 1.0761 0.0051 0.0083 0.0039 0.0155 0.0116 0.0158 0.0339 0.1550 0.1461 0.1540 0.4591 0.4798 0.2257 0.2552 0.3891 0.2824 0.3324 0.3390 0.8574 0.4318 1.0939 0.9468 0.5674 1.9746 0.5777 2.0774 0.5271 1.7964 0.7050 0.7539 3.2406 0.7653 1.4428 1.1324 1.1544 0.8753 1.0762 1.0923 0.8543 0.9288 2.6402 2.7970 2.2479 1.4803 4.9992 2.8910 1.3472 2.2670 1.3664 1.4405 1.4505 1.5408 1.9434 2.7888 1.7899 8.4101 9.3972 5.4108 5.4352 6.0841 6.0875 6.2326 6.2848 6.3702 6.3991 6.3719 6.4777 6.5286 7.9325 0.8798 1.5388 0.8764 0.5303 1.2100 2.8261 4.2155 1.4798 3.9708 0.7495 36.0912 54.1938 21.3622 7.7961 6.5281 0.0347 21.4831 39.0180 36.8331 27.2042 9.6444 147.7787 34.3656 35.7112 91.6292 46.7525 0.4733 65.5531 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