Gaussian 09 GINC-KIMIK2027 CBGUSER 000092353 EM64L-G09RevD.01 20-Jun-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 186.97969999999992 0 1 AuxInfo=1/0/N:11,9,8,10,7,6,5,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17ClClOOC3C3C3C3C3C3CHHHHHH/rB:;;;s3;s4s5;s1s5;s6;s7;s2s8s9;s3;s8;s9;s11;s11;s11;s4;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10502.inp" -scrdir="/scratch/" chk=000092353.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000092353 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 3 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 4 4 5 5 6 7 8 8 9 9 11 11 11 7 10 5 11 6 17 6 7 8 9 10 12 10 13 14 15 16 1.7254 1.721 1.3642 1.4253 1.3622 0.9725 1.395 1.3949 1.395 1.3949 1.395 1.0877 1.395 1.088 1.0944 1.0946 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 3 3 6 4 4 5 1 1 5 6 6 10 7 7 10 2 2 8 3 3 3 14 14 15 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 17 6 7 7 5 8 8 5 9 9 10 12 12 10 13 13 8 9 9 14 15 16 15 16 16 116.9499 109.0709 119.3072 120.693 119.9997 120.6289 119.3673 120.0037 121.0228 118.9763 120.0009 119.9896 119.9797 120.0307 119.9975 120.0794 119.9231 119.9674 120.024 120.0086 111.1885 110.3747 108.2237 109.8731 108.5688 108.5386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 5 5 5 17 17 3 3 7 7 3 3 6 6 4 4 5 5 1 1 5 5 6 6 12 12 7 7 13 13 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 5 5 11 11 11 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 6 7 14 15 16 5 8 4 8 4 8 1 9 1 9 10 12 10 12 10 13 10 13 2 9 2 9 2 8 2 8 90.0051 -90.0724 56.4443 -65.7563 175.6007 -179.9548 0.1139 0.0063 179.9372 -179.9167 0.0142 0.0658 -179.946 179.9877 -0.024 179.9468 -0.0539 0.0151 -179.9857 179.9931 0.0111 0.0047 -179.9773 179.9864 -0.0344 -0.0128 179.9663 -179.9963 0.0246 -0.0143 -179.9934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 84 102 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 18392 LenC2= 3411 LenP2D= 11612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.78D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00291 0.00593 0.01947 0.02155 0.02156 0.02156 0.02158 0.02159 0.02177 0.02234 0.02375 0.02633 0.10164 0.10846 0.12606 0.15875 0.16002 0.16043 0.16090 0.16758 0.18633 0.23585 0.24529 0.24803 0.24818 0.25035 0.25203 0.28184 0.33170 0.33660 0.34324 0.34459 0.35044 0.35060 0.35506 0.40966 0.42501 0.43797 0.46350 0.46554 0.48383 0.50913 0.52787 0.53072 0.55481 RFO step: Lambda=-1.23277158D-07. 1 2 3 0.00187706 0.00000385 0.00000000 0.00000364 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 3.42191 3.44114 2.63090 2.79961 2.65442 1.86948 2.69933 2.67867 2.67023 2.66506 2.65768 2.07040 2.65504 2.06305 2.09056 2.08183 2.07848 2.06085 1.93486 2.16131 2.07403 2.04423 2.03979 2.12726 2.11605 2.07076 2.06590 2.14652 2.07422 2.10743 2.10142 2.05164 2.10917 2.12233 2.07268 2.07705 2.13345 1.92301 1.93591 1.82300 1.92760 1.91836 1.93357 0.97497 -2.26058 1.01398 -1.12591 3.07344 3.06724 -0.06025 -0.05837 3.06921 -3.10748 0.02010 0.08193 -3.05669 3.13584 -0.00277 3.10491 -0.02103 -0.02197 3.13528 3.13247 0.00059 -0.01209 3.13921 -3.13399 0.00624 -0.00799 3.13223 -3.13260 0.01037 -0.00079 -3.14101 -0.00007 0.00000 -0.00004 0.00020 -0.00007 -0.00003 0.00002 -0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00004 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00005 -0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00002 0.00003 0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00026 -0.00019 0.00042 -0.00004 -0.00007 0.00002 -0.00008 -0.00004 0.00004 -0.00004 -0.00004 -0.00011 -0.00005 -0.00011 -0.00014 -0.00002 0.00033 0.00000 0.00044 -0.00036 -0.00006 0.00027 -0.00024 -0.00003 0.00011 -0.00023 0.00012 0.00001 0.00006 -0.00007 -0.00012 0.00003 0.00010 -0.00011 0.00004 0.00007 -0.00013 -0.00018 -0.00013 0.00014 0.00003 0.00025 -0.00287 -0.00255 -0.00195 -0.00192 -0.00205 0.00067 0.00088 0.00095 0.00073 0.00065 0.00043 -0.00044 -0.00070 -0.00011 -0.00037 -0.00044 -0.00042 -0.00022 -0.00019 -0.00017 -0.00002 0.00010 0.00024 -0.00010 -0.00007 -0.00013 -0.00010 0.00017 0.00014 0.00002 -0.00001 -0.00014 -0.00006 0.00002 0.00022 -0.00008 0.00000 0.00002 0.00002 0.00004 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00003 -0.00023 0.00003 -0.00016 0.00013 0.00004 -0.00002 0.00006 -0.00004 -0.00004 0.00009 -0.00004 0.00004 -0.00002 -0.00002 0.00005 -0.00008 0.00003 0.00001 0.00002 -0.00004 -0.00001 -0.00009 -0.00016 0.00001 0.00013 0.00011 0.00060 0.00059 -0.00090 -0.00084 -0.00083 0.00027 0.00035 0.00009 0.00001 0.00009 0.00001 -0.00029 -0.00001 -0.00031 -0.00002 -0.00006 0.00008 0.00002 0.00017 0.00030 0.00008 0.00001 -0.00021 0.00018 -0.00004 0.00004 -0.00018 -0.00020 0.00002 0.00002 0.00024 -0.00013 0.00020 -0.00017 0.00064 -0.00012 -0.00007 0.00005 -0.00006 0.00000 0.00005 -0.00003 -0.00003 -0.00012 -0.00003 -0.00011 -0.00014 -0.00005 0.00011 0.00003 0.00028 -0.00023 -0.00002 0.00024 -0.00018 -0.00007 0.00006 -0.00014 0.00008 0.00005 0.00004 -0.00009 -0.00007 -0.00005 0.00012 -0.00010 0.00006 0.00004 -0.00013 -0.00027 -0.00029 0.00015 0.00016 0.00037 -0.00227 -0.00196 -0.00284 -0.00276 -0.00288 0.00094 0.00123 0.00103 0.00074 0.00073 0.00044 -0.00073 -0.00071 -0.00042 -0.00040 -0.00051 -0.00034 -0.00020 -0.00003 0.00013 0.00006 0.00011 0.00003 0.00008 -0.00011 -0.00009 -0.00028 -0.00003 0.00016 0.00004 0.00023 3.42178 3.44134 2.63073 2.80025 2.65430 1.86941 2.69938 2.67862 2.67023 2.66512 2.65766 2.07038 2.65492 2.06301 2.09045 2.08170 2.07843 2.06096 1.93489 2.16160 2.07380 2.04421 2.04003 2.12708 2.11598 2.07082 2.06576 2.14660 2.07427 2.10747 2.10133 2.05157 2.10912 2.12245 2.07259 2.07711 2.13349 1.92287 1.93563 1.82270 1.92775 1.91852 1.93394 0.97270 -2.26254 1.01114 -1.12867 3.07056 3.06817 -0.05902 -0.05733 3.06995 -3.10675 0.02054 0.08120 -3.05739 3.13542 -0.00317 3.10440 -0.02137 -0.02217 3.13525 3.13260 0.00064 -0.01199 3.13924 -3.13391 0.00613 -0.00808 3.13196 -3.13263 0.01052 -0.00075 -3.14078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000199 0.000030 0.008790 0.001877 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.539443e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 4 4 5 5 6 7 8 8 9 9 11 11 11 7 10 5 11 6 17 6 7 8 9 10 12 10 13 14 15 16 1.8108 1.821 1.3922 1.4815 1.4047 0.9893 1.4284 1.4175 1.413 1.4103 1.4064 1.0956 1.405 1.0917 1.1063 1.1017 1.0999 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 6 3 3 6 4 4 5 1 1 5 6 6 10 7 7 10 2 2 8 3 3 3 14 14 15 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 17 6 7 7 5 8 8 5 9 9 10 12 12 10 13 13 8 9 9 14 15 16 15 16 16 118.078 110.8593 123.8342 118.8332 117.1257 116.8711 121.8829 121.241 118.6459 118.3672 122.9867 118.8442 120.7469 120.4028 117.5504 120.8465 121.6007 118.756 119.0062 122.2378 110.1801 110.9194 104.45 110.4432 109.9137 110.7856 -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 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 11 11 5 5 5 17 17 3 3 7 7 3 3 6 6 4 4 5 5 1 1 5 5 6 6 12 12 7 7 13 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 5 5 11 11 11 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 6 7 14 15 16 5 8 4 8 4 8 1 9 1 9 10 12 10 12 10 13 10 13 2 9 2 9 2 8 2 55.8619 -129.5217 58.0969 -64.51 176.0951 175.7398 -3.452 -3.3443 175.853 -178.0456 1.1517 4.6941 -175.1352 179.6706 -0.1587 177.8982 -1.205 -1.2586 179.6382 179.4774 0.0335 -0.6929 179.8632 -179.5641 0.3574 -0.4577 179.4638 -179.4846 0.594 -0.0452 -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 0 186.97969999999992 AuxInfo=1/0/N:11,9,8,10,7,6,5,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17ClClOOC3C3C3C3C3C3CHHHHHH/rB:;;;s3;s4s5;s1s5;s6;s7;s2s8s9;s3;s8;s9;s11;s11;s11;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.385566 0.000000 2.996108 5.875015 0.000000 5.115427 5.081027 2.756901 0.000000 2.720924 4.510849 1.364246 2.395454 0.000000 4.013541 3.999882 2.381265 1.362248 1.395024 0.000000 1.725355 4.000409 2.397857 3.664719 1.394922 2.416161 0.000000 4.515248 2.702968 3.656332 2.380266 2.416287 1.395011 2.790063 0.000000 2.693435 2.703758 3.667048 4.152108 2.416100 2.789916 1.394936 2.416266 0.000000 3.994910 1.720990 4.154037 3.654755 2.789858 2.416053 2.416116 1.394952 1.394990 0.000000 3.555100 6.644263 1.425303 3.375782 2.378058 3.216658 3.235343 4.455415 4.468762 4.965881 0.000000 5.602889 2.852318 4.533687 2.618058 3.401828 2.155325 3.877722 1.087659 3.402136 2.155814 5.265397 0.000000 2.833578 2.851815 4.550438 5.240102 3.402645 3.877920 2.156604 3.401727 1.088005 2.154989 5.286802 4.299925 0.000000 3.086689 6.539805 2.087297 4.112508 2.664167 3.662885 3.067761 4.695580 4.247478 4.935378 1.094410 5.584959 4.906368 0.000000 4.416127 6.629277 2.077509 2.940165 2.717752 3.086196 3.762418 4.293266 4.802278 5.019793 1.094618 4.931032 5.706719 1.791756 0.000000 4.133953 7.680608 2.049890 4.109815 3.281364 4.138269 4.113792 5.444181 5.425456 5.982634 1.093501 6.229845 6.202180 1.776419 1.776252 0.000000 5.896684 4.946228 3.715695 0.972501 3.194992 1.914992 4.331076 2.382661 4.557217 3.771902 4.292098 2.189340 5.626151 4.977671 3.746417 5.040454 0.000000 1.1652059 0.5979796 0.4079674 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0.03827 -0.02171 -0.02250 -0.00743 -0.05411 -0.07778 0.00823 -0.00915 -0.00684 -0.00760 -0.02098 0.00805 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74382 1.22404 0.97449 1.00975 1.09124 0.92070 1.79877 1.78751 1.80231 0.22703 0.22803 0.22746 0.87956 0.73577 0.91675 0.83672 0.61354 0.95316 0.74381 1.22405 0.97435 1.00992 1.08850 0.92365 1.78298 1.80367 1.80228 0.22826 0.22680 0.22754 0.67949 0.94027 0.91571 0.51982 0.94860 0.95735 1.13216 0.85959 0.93199 0.88788 0.98943 1.38519 1.11189 0.16118 0.46716 0.32695 1.13224 0.85948 0.94848 0.88333 1.18589 0.98319 1.31303 0.38493 0.19024 0.51370 1.17425 0.81396 0.76393 0.23897 0.79092 0.93628 0.87558 -0.01155 -0.10665 0.18891 1.17433 0.81395 0.77691 0.25093 0.92819 0.82443 0.82889 -0.06016 -0.03052 0.19466 1.17433 0.81390 0.74602 0.65739 0.92401 0.83920 0.84932 0.05589 -0.04245 0.26627 1.17424 0.81410 0.74148 0.52303 0.90685 0.92589 0.83870 0.04325 0.16323 0.26226 1.17428 0.81406 0.74573 0.50347 0.90060 0.93724 0.81488 0.00245 0.11722 0.21738 1.17434 0.81400 0.75088 0.61113 0.80087 0.96308 0.84261 -0.08112 0.03212 0.24369 1.17430 0.81433 0.74833 0.67228 0.89906 0.97887 0.78393 0.16698 0.18694 0.10829 0.51415 0.24183 0.51084 0.21476 0.51821 0.26126 0.51800 0.25233 0.51660 0.24388 0.49183 0.14534 -0.4995 2.0235 1.7974 2.7523 -78.7316 -68.9589 -79.0428 -3.0358 5.5460 0.3356 -3.1538 6.6189 -3.4650 -3.0358 5.5460 0.3356 75.4548 83.6951 -7.1691 -3.9072 14.1919 10.7568 17.8818 17.3104 -1.3291 1.9015 -1930.6257 -920.0861 -139.1146 47.1907 42.2283 18.2611 -11.6808 10.1129 -10.4366 -506.4749 -360.6295 -204.4308 -0.3811 6.0877 16.0776 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.97969999999992 AuxInfo=1/0/N:11,9,8,10,7,6,5,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17ClClOOC3C3C3C3C3C3CHHHHHH/rB:;;;s3;s4s5;s1s5;s6;s7;s2s8s9;s3;s8;s9;s11;s11;s11;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.549775 0.000000 2.982174 6.041906 0.000000 5.195433 5.246480 2.840992 0.000000 2.783755 4.653442 1.392214 2.413967 0.000000 4.099677 4.100981 2.488615 1.404661 1.428424 0.000000 1.810799 4.089912 2.418881 3.696378 1.417493 2.428180 0.000000 4.618949 2.785311 3.769162 2.463007 2.476017 1.413023 2.808188 0.000000 2.773912 2.787675 3.731329 4.241648 2.484949 2.837977 1.410290 2.461706 0.000000 4.072977 1.820974 4.221267 3.728968 2.832488 2.427339 2.407458 1.406386 1.404988 0.000000 4.119637 6.937166 1.481490 2.943868 2.464679 3.114163 3.606461 4.467277 4.838435 5.150302 0.000000 5.714479 2.910737 4.668772 2.726751 3.470417 2.186307 3.903751 1.095610 3.449187 2.176662 5.199131 0.000000 2.905447 2.935820 4.599106 5.333153 3.469658 3.929675 2.181658 3.453964 1.091718 2.184788 5.739643 4.353661 0.000000 4.088939 6.876447 2.132940 3.445196 2.753410 3.414561 3.653548 4.602485 4.799966 5.158217 1.106276 5.348025 5.628825 0.000000 4.985692 6.959795 2.138680 2.286445 2.807371 2.934870 4.146032 4.291421 5.216034 5.237959 1.101658 4.823513 6.214997 1.813521 0.000000 4.492003 7.925372 2.053722 3.860888 3.326838 4.107808 4.348738 5.484789 5.677308 6.116765 1.099884 6.230563 6.510148 1.806231 1.812013 0.000000 6.025926 5.171423 3.820050 0.989285 3.255720 1.985287 4.409102 2.519159 4.704601 3.912244 3.887069 2.359442 5.782051 4.321901 3.124025 4.793263 0.000000 1.0970640 0.5700616 0.3816682 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= 134 134 134 134 134 MxSgAt= 17 MxSgA2= 17. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 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= 18392 LenC2= 3393 LenP2D= 11476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.75D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 134 134 134 134 134 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1339.96875170071 -1340.01453628397 -0.045784583257 -1340.15301806968 -0.138481785707 -1340.15330261706 -0.000284547384 -1340.16377147491 -0.010468857852 -1340.16416163788 -0.000390162972 -1340.16419893963 -0.000037301749 -1340.16420426172 -0.000005322088 -1340.16423444708 -0.000030185358 -1340.16423445202 -0.000000004941 -1340.16423444360 0.000000008421 -1340.16423478522 -0.000000341619 -1340.16423479039 -0.000000005173 -1340.16423479054 -0.000000000150 -1340.16423479060 -0.000000000056 -1340.16423479061 -0.000000000015 -1340.16423479 16 1.336540218496e+03 -4.711541766218e+03 1.263366449786e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418548. IVT= 77372 IEndB= 77372 NGot= 939524096 MDV= 893448289 LenX= 893448289 LenY= 893428804 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.96515445e-01 7.96123178e-01 7.07155342e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 0.021641502 -0.031414360 -0.001837560 -0.043769696 -0.001621100 0.004690338 0.017817048 -0.001669808 -0.030547229 0.028201396 0.009912541 -0.001413001 0.010277010 -0.001487689 0.003775507 -0.021200001 -0.004233904 0.001085605 -0.023317697 0.021059366 0.002034058 -0.012433552 0.003008134 0.000565958 -0.011463321 -0.014411443 0.000529196 0.034244087 0.002084443 -0.003543665 0.011422005 0.002973250 0.015886568 -0.004294005 0.005211859 0.000259720 -0.001610575 -0.003706860 -0.000015499 -0.001481970 -0.006619560 0.006444397 -0.001064467 0.006838939 0.006019411 0.003725450 -0.000302920 -0.004122629 -0.006693215 0.014379110 0.000188824 0.043769696 0.013813009 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1340.18088211882 -1340.18093853417 -0.000056415351 -1340.18093829055 0.000000243623 -1340.18107204158 -0.000133751035 -1340.18107215948 -0.000000117900 -1340.18107198066 0.000000178818 -1340.18107230680 -0.000000326135 -1340.18107231017 -0.000000003375 -1340.18107231027 -0.000000000096 -1340.18107231031 -0.000000000043 -1340.18107231028 0.000000000031 -1340.18107231 11 1.335663266674e+03 -4.672584052367e+03 1.244577254466e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418548. IVT= 77372 IEndB= 77372 NGot= 939524096 MDV= 893448289 LenX= 893448289 LenY= 893428804 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= 9591 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 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 -100.713601 -100.708502 -18.820487 -18.793937 -9.998336 -9.986093 -9.982597 -9.980166 -9.945342 -9.937436 -9.933079 -9.192586 -9.187326 -7.018510 -7.013515 -7.004485 -7.004235 -6.999385 -6.998545 -1.001236 -0.968631 -0.829969 -0.795970 -0.759129 -0.694319 -0.688088 -0.634578 -0.591863 -0.552780 -0.508907 -0.482012 -0.466959 -0.435173 -0.417312 -0.411181 -0.395184 -0.384583 -0.376024 -0.360188 -0.342227 -0.337368 -0.323423 -0.298412 -0.281108 -0.271080 -0.266678 -0.250145 -0.225950 -0.205158 -0.058537 -0.051371 -0.044336 -0.006659 0.015723 0.042616 0.075525 0.095150 0.126219 0.139793 0.149273 0.156671 0.169494 0.179308 0.203926 0.216458 0.220733 0.245319 0.260081 0.268479 0.277045 0.300392 0.317598 0.331990 0.335189 0.349901 0.352837 0.378126 0.388264 0.394067 0.396716 0.406302 0.415102 0.452943 0.478679 0.485095 0.507784 0.525544 0.540994 0.578128 0.595325 0.626307 0.646519 0.650152 0.690385 0.695011 0.703404 0.727172 0.744411 0.769334 0.803593 0.837759 0.840185 0.864295 0.912872 0.920079 0.963334 0.988808 1.006899 1.008547 1.056780 1.084048 1.101323 1.160606 1.167639 1.186000 1.235811 1.348659 1.701751 1.728693 5.862505 5.876217 5.893329 5.899323 5.906937 5.914848 8.749795 8.853629 22.213126 22.491409 22.517904 22.543335 22.628158 22.642781 22.749469 41.492890 41.545021 217.642087 217.765222 137.016893 137.016914 29.116853 29.117086 15.956659 15.955907 15.956660 15.955673 15.958540 15.953919 15.954128 21.398127 21.398354 20.478926 20.478772 20.497749 20.497652 20.497733 20.498480 2.537556 2.580350 1.906486 2.588719 2.466888 2.004789 2.063095 1.773256 1.771180 1.843024 1.805558 1.576442 1.542720 1.726841 1.230062 1.796790 1.251609 1.681725 1.545987 1.749870 1.787831 2.092074 1.727834 2.094958 2.391924 2.362798 2.244530 2.220880 1.753448 2.007382 1.678219 1.775425 2.690935 2.364369 1.952221 2.041287 1.916377 1.884784 1.354440 1.566387 1.618183 2.193551 1.066769 1.083091 1.962868 1.518484 1.234847 1.327980 1.302713 1.344421 1.501732 2.246177 1.421794 1.600292 1.653127 1.643453 2.556952 2.362556 1.981439 2.155318 1.918676 1.676618 1.952932 2.013377 1.819602 2.383699 1.720908 2.478961 3.230166 2.376491 2.161606 3.180987 2.981674 3.053012 2.988807 3.104011 2.897638 2.783764 2.679529 2.767938 2.818260 2.913666 2.939556 2.808425 3.005945 2.885814 2.906576 2.975143 2.907030 2.896074 2.909389 3.099414 2.813552 3.559120 2.862326 2.799504 2.779895 3.088960 5.065449 5.412415 16.518954 16.516898 16.540375 16.559568 16.571065 16.516007 34.826435 34.896383 57.408076 57.403290 57.393613 57.407786 57.395052 57.396424 57.383822 105.845821 105.841974 561.855483 561.990169 1.335663266674D+03 PT878.900S 2017-06-20T02:41:05.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl O O C C C C C C C H H H H H H 0.029366 0.002952 -0.253421 -0.394503 0.335397 0.298377 -0.283876 -0.393034 -0.227321 -0.151599 -0.533309 0.244020 0.274399 0.220529 0.229668 0.239520 0.362833 0.00000 -9.98609 -9.98260 -9.98017 -9.94534 -9.93744 -9.93308 -9.19259 -9.18733 -7.01851 -7.01352 -7.00449 -7.00423 -6.99938 -6.99855 -1.00124 -0.96863 -0.82997 -0.79597 -0.75913 -0.69432 -0.68809 -0.63458 -0.59186 -0.55278 -0.50891 -0.48201 -0.46696 -0.43517 -0.41731 -0.41118 -0.39518 -0.38458 -0.37602 -0.36019 -0.34223 -0.33737 -0.32342 -0.29841 -0.28111 -0.27108 -0.26668 -0.25014 -0.22595 -0.20516 -0.05854 -0.05137 -0.04434 -0.00666 0.01572 0.04262 0.07553 0.09515 0.12622 0.13979 0.14927 0.15667 0.16949 0.17931 0.20393 0.21646 0.22073 0.24532 0.26008 0.26848 0.27704 0.30039 0.31760 0.33199 0.33519 0.34990 0.35284 0.37813 0.38826 0.39407 0.39672 0.40630 0.41510 0.45294 0.47868 0.48510 0.50778 0.52554 0.54099 0.57813 0.59533 0.62631 0.64652 0.65015 0.69039 0.69501 0.70340 0.72717 0.74441 0.76933 0.80359 0.83776 0.84018 0.86429 0.91287 0.92008 0.96333 0.98881 1.00690 1.00855 1.05678 1.08405 1.10132 1.16061 1.16764 1.18600 1.23581 1.34866 1.70175 1.72869 5.86250 5.87622 5.89333 5.89932 5.90694 5.91485 8.74980 8.85363 22.21313 22.49141 22.51790 22.54333 22.62816 22.64278 22.74947 41.49289 41.54502 217.64209 217.76522 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 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 -100.71360 -100.70850 -18.82049 -18.79394 -9.99834 -9.98609 -9.98260 -9.98017 -9.94534 -9.93744 -9.93308 -9.19259 -9.18733 -7.01851 -7.01352 -7.00449 -7.00423 -6.99938 -6.99855 -1.00124 -0.96863 -0.82997 -0.79597 -0.75913 -0.69432 -0.68809 -0.63458 -0.59186 -0.55278 -0.50891 -0.48201 -0.46696 -0.43517 -0.41731 -0.41118 -0.39518 -0.38458 -0.37602 -0.36019 -0.34223 -0.33737 -0.32342 -0.29841 -0.28111 -0.27108 -0.26668 -0.25014 -0.22595 -0.20516 -0.05854 -0.05137 -0.04434 -0.00666 0.01572 0.04262 0.07553 0.09515 0.12622 0.13979 0.14927 0.15667 0.16949 0.17931 0.20393 0.21646 0.22073 0.24532 0.26008 0.26848 0.27704 0.30039 0.31760 0.33199 0.33519 0.34990 0.35284 0.37813 0.38826 0.39407 0.39672 0.40630 0.41510 0.45294 0.47868 0.48510 0.50778 0.52554 0.54099 0.57813 0.59533 0.62631 0.64652 0.65015 0.69039 0.69501 0.70340 0.72717 0.74441 0.76933 0.80359 0.83776 0.84018 0.86429 0.91287 0.92008 0.96333 0.98881 1.00690 1.00855 1.05678 1.08405 1.10132 1.16061 1.16764 1.18600 1.23581 1.34866 1.70175 1.72869 5.86250 5.87622 5.89333 5.89932 5.90694 5.91485 8.74980 8.85363 22.21313 22.49141 22.51790 22.54333 22.62816 22.64278 22.74947 41.49289 41.54502 217.64209 217.76522 -0.00001 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00029 -0.11684 0.00000 0.00139 0.00000 0.00000 0.00002 -0.00009 0.00032 0.00122 0.01050 0.02138 0.01829 -0.00666 0.01447 -0.00175 -0.00758 0.00625 0.00722 -0.00005 0.00076 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0.41832 -0.19804 0.65103 -0.34486 -0.08585 -0.30029 0.76006 0.10738 -0.16037 -0.14085 -0.01618 0.23862 -0.03969 0.07810 -0.19603 0.18027 -0.04833 0.03547 0.11459 0.08886 -0.05458 -0.13841 -0.19302 -0.43063 -0.27627 0.08631 0.17404 -0.04534 0.44736 -0.04223 -0.04575 0.15158 -0.22456 -0.06428 0.01476 -0.37931 -0.26542 0.08956 -0.41484 -0.72003 0.56149 0.07213 0.84404 -1.17222 0.08883 -0.84783 0.68822 0.00528 0.32413 -0.08911 0.43181 0.00956 -0.81746 0.23118 -0.22396 -0.08968 0.11603 0.04820 -0.02971 0.34318 -0.06205 0.00165 -0.00103 0.00692 -0.01170 -0.01730 -0.00754 -0.08915 0.02892 -0.02004 -0.01335 -0.01858 -0.05815 -0.06553 0.01065 -0.00606 -0.00681 -0.00579 -0.01825 0.00620 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74384 1.22401 0.97471 1.01016 1.09234 0.92415 1.79927 1.78578 1.80226 0.22736 0.22861 0.22781 0.88148 0.70804 0.91222 0.87588 0.62717 0.96893 0.74383 1.22402 0.97463 1.01034 1.08890 0.92976 1.78146 1.80337 1.80264 0.22893 0.22718 0.22784 0.65286 0.93203 0.91642 0.55773 0.96930 0.98051 1.13232 0.85941 0.94316 0.90334 0.96741 1.30298 1.16069 0.18060 0.42793 0.38627 1.13230 0.85945 0.94711 0.90243 1.16583 0.97180 1.31884 0.41053 0.20791 0.53017 1.17434 0.81404 0.76376 0.28387 0.78196 0.92073 0.85990 -0.01443 -0.09184 0.19836 1.17442 0.81402 0.77262 0.30500 0.90025 0.80225 0.83492 -0.06158 -0.03554 0.21005 1.17446 0.81392 0.74291 0.70313 0.90994 0.79376 0.84105 0.02619 -0.04604 0.26293 1.17428 0.81415 0.74195 0.53103 0.89362 0.92608 0.83186 0.04566 0.15685 0.26176 1.17432 0.81410 0.74857 0.51740 0.89563 0.93334 0.80692 0.04477 0.10768 0.22026 1.17447 0.81402 0.74838 0.63926 0.75249 0.94804 0.84035 -0.06290 -0.04209 0.24602 1.17438 0.81432 0.74951 0.69316 0.85960 0.93924 0.82708 0.15229 0.17386 0.13277 0.50824 0.24117 0.50656 0.21056 0.51237 0.26962 0.50922 0.22846 0.51354 0.24813 0.48059 0.15148 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl O O C C C C C C C H H H H H H -0.014023 -0.051741 -0.264106 -0.446369 0.309323 0.283591 -0.222255 -0.377238 -0.262991 -0.058055 -0.516211 0.250586 0.282886 0.218012 0.262324 0.238336 0.367931 0.00000 1.30449591e-01 1.31349163e+00 6.18799117e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3316 3.3386 1.5728 3.7054 -79.2439 -69.0577 -79.2673 1.1882 4.6042 0.6047 -3.3876 6.7986 -3.4110 1.1882 4.6042 0.6047 100.4749 108.8002 -3.5883 4.1831 25.1297 9.9677 23.9293 23.6914 -0.2370 -0.5379 -2076.3576 -1009.5768 -127.8595 45.3976 8.1233 24.5571 -47.0366 -20.4790 -56.7278 -539.6822 -381.6295 -220.4441 -13.7905 -7.8294 9.6198 0 -1340.1810723 6.423E-9 5.827E-5 -2.5186001,5.0546088,-2.5360087,0.8834233,3.423081,0.4495548 C01 [X(C7H6Cl2O2)] 0.1304496 1.3134916 0.6187991 @ -0.000037128 0.000056776 -0.000003038 -0.000004107 0.000005315 0.000004316 -0.000152345 -0.000081842 -0.000130202 -0.000087349 -0.000016799 -0.000018269 0.000004548 -0.000037127 -0.000010741 0.000077724 0.000060550 0.000011947 0.000083222 -0.000040417 -0.000011587 0.000001853 0.000000354 0.000007485 -0.000043770 0.000032619 0.000014713 0.000016135 -0.000034476 -0.000001163 0.000158154 0.000131195 0.000203546 -0.000004018 -0.000009795 0.000002415 0.000011730 -0.000000975 -0.000000754 -0.000009838 0.000001186 -0.000036367 -0.000011402 -0.000032070 -0.000023376 -0.000021606 -0.000014333 -0.000011762 0.000018195 -0.000020161 0.000002837 186.97969999999992 AuxInfo=1/0/N:11,9,8,10,7,6,5,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17ClClOOC3C3C3C3C3C3CHHHHHH/rB:;;;s3;s4s5;s1s5;s6;s7;s2s8s9;s3;s8;s9;s11;s11;s11;s4;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000092353 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H6Cl2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.97969999999992 0 1 AuxInfo=1/0/N:11,9,8,10,7,6,5,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17ClClOOC3C3C3C3C3C3CHHHHHH/rB:;;;s3;s4s5;s1s5;s6;s7;s2s8s9;s3;s8;s9;s11;s11;s11;s4;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26721.inp" -scrdir="/scratch/" chk=000092353-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000092353 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 3 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000066 0.014935 0.005426 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.720560e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 752.1624589993 138 312 138 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.97969999999992 AuxInfo=1/0/N:11,9,8,10,7,6,5,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17ClClOOC3C3C3C3C3C3CHHHHHH/rB:;;;s3;s4s5;s1s5;s6;s7;s2s8s9;s3;s8;s9;s11;s11;s11;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.549775 0.000000 2.982174 6.041906 0.000000 5.195434 5.246480 2.840992 0.000000 2.783756 4.653441 1.392214 2.413967 0.000000 4.099677 4.100981 2.488615 1.404661 1.428424 0.000000 1.810799 4.089912 2.418881 3.696378 1.417493 2.428180 0.000000 4.618949 2.785311 3.769162 2.463008 2.476017 1.413023 2.808188 0.000000 2.773913 2.787675 3.731329 4.241648 2.484949 2.837977 1.410290 2.461705 0.000000 4.072977 1.820974 4.221267 3.728969 2.832488 2.427340 2.407458 1.406386 1.404987 0.000000 4.119637 6.937166 1.481489 2.943868 2.464679 3.114163 3.606460 4.467276 4.838435 5.150302 0.000000 5.714480 2.910737 4.668772 2.726752 3.470417 2.186308 3.903751 1.095611 3.449186 2.176662 5.199131 0.000000 2.905447 2.935819 4.599106 5.333153 3.469657 3.929675 2.181658 3.453963 1.091717 2.184788 5.739642 4.353661 0.000000 4.088940 6.876447 2.132940 3.445196 2.753410 3.414561 3.653548 4.602485 4.799966 5.158217 1.106277 5.348025 5.628825 0.000000 4.985693 6.959795 2.138680 2.286445 2.807371 2.934871 4.146032 4.291421 5.216035 5.237960 1.101659 4.823514 6.214997 1.813522 0.000000 4.492004 7.925372 2.053722 3.860888 3.326839 4.107808 4.348739 5.484789 5.677308 6.116765 1.099884 6.230563 6.510148 1.806232 1.812012 0.000000 6.025926 5.171422 3.820050 0.989285 3.255720 1.985287 4.409102 2.519159 4.704601 3.912244 3.887069 2.359442 5.782051 4.321901 3.124025 4.793263 0.000000 C7H6Cl2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.97969999999992 AuxInfo=1/0/N:11,9,8,10,7,6,5,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:17ClClOOC3C3C3C3C3C3CHHHHHH/rB:;;;s3;s4s5;s1s5;s6;s7;s2s8s9;s3;s8;s9;s11;s11;s11;s4;/rC:;;;;;;;;;;;;;;;;; 1.0970638 0.5700616 0.3816683 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= 18392 LenC2= 3393 LenP2D= 11476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.75D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 134 134 134 134 134 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1340.01447550137 -1340.04786279060 -0.033387289230 -1340.16686475760 -0.119001967008 -1340.16804398993 -0.001179232327 -1340.18052189371 -0.012477903780 -1340.18082470903 -0.000302815316 -1340.18086983442 -0.000045125396 -1340.18088215630 -0.000012321873 -1340.18103844105 -0.000156284750 -1340.18103843865 0.000000002392 -1340.18103855096 -0.000000112310 -1340.18103873998 -0.000000189015 -1340.18103875001 -0.000000010032 -1340.18103875053 -0.000000000520 -1340.18103875055 -0.000000000022 -1340.18103875060 -0.000000000050 -1340.18103875057 0.000000000035 -1340.18103875 17 1.335663393422e+03 -4.672584370073e+03 1.244577478901e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47419048. IVT= 77872 IEndB= 77872 NGot= 4160749568 MDV= 4114673261 LenX= 4114673261 LenY= 4114653776 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749256 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47346492. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 8.08D-15 1.85D-09 XBig12= 2.91D+02 7.93D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 8.08D-15 1.85D-09 XBig12= 7.24D+01 1.45D+00. 51 vectors produced by pass 2 Test12= 8.08D-15 1.85D-09 XBig12= 5.68D-01 1.13D-01. 51 vectors produced by pass 3 Test12= 8.08D-15 1.85D-09 XBig12= 8.34D-04 4.08D-03. 44 vectors produced by pass 4 Test12= 8.08D-15 1.85D-09 XBig12= 1.25D-07 4.97D-05. 8 vectors produced by pass 5 Test12= 8.08D-15 1.85D-09 XBig12= 1.37D-11 4.25D-07. 2 vectors produced by pass 6 Test12= 8.08D-15 1.85D-09 XBig12= 2.68D-15 8.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 258 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.152 -1.982 116.333 0.800 1.499 44.668 269.804 -4.261 229.240 9.144 4.515 65.420 (Enter /mnt/data/applications/G09/g09/l716.exe) PT364.400S 2017-06-20T02:42:13.000+02:00 -100.71361 -100.70848 -18.82048 -18.79394 -9.99834 -9.98609 -9.98260 -9.98016 -9.94534 -9.93744 -9.93308 -9.19259 -9.18731 -7.01852 -7.01350 -7.00449 -7.00424 -6.99937 -6.99853 -1.00123 -0.96863 -0.82997 -0.79597 -0.75913 -0.69432 -0.68809 -0.63457 -0.59186 -0.55278 -0.50890 -0.48201 -0.46696 -0.43517 -0.41731 -0.41118 -0.39518 -0.38458 -0.37602 -0.36019 -0.34222 -0.33736 -0.32342 -0.29841 -0.28110 -0.27107 -0.26667 -0.25014 -0.22595 -0.20516 -0.05854 -0.05137 -0.04434 -0.00666 0.01573 0.04263 0.07553 0.09515 0.12623 0.13979 0.14927 0.15667 0.16955 0.17930 0.20393 0.21645 0.22077 0.24534 0.26010 0.26846 0.27705 0.30040 0.31759 0.33202 0.33519 0.34991 0.35286 0.37812 0.38824 0.39408 0.39672 0.40630 0.41511 0.45295 0.47867 0.48511 0.50784 0.52556 0.54099 0.57810 0.59532 0.62629 0.64653 0.65016 0.69038 0.69501 0.70341 0.72719 0.74440 0.76934 0.80358 0.83777 0.84018 0.86429 0.91287 0.92009 0.96333 0.98880 1.00688 1.00855 1.05676 1.08397 1.10133 1.16060 1.16765 1.18601 1.23581 1.34865 1.70175 1.72870 5.86250 5.87619 5.89334 5.89931 5.90693 5.91483 8.74978 8.85362 22.21313 22.49141 22.51791 22.54333 22.62816 22.64278 22.74947 41.49289 41.54502 217.64209 217.76523 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl O O C C C C C C C H H H H H H -0.013911 -0.051747 -0.264209 -0.446389 0.309721 0.283548 -0.222638 -0.377262 -0.262833 -0.058126 -0.516075 0.250602 0.282847 0.217963 0.262274 0.238313 0.367925 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl O O C C C C C C C -0.013911 -0.051747 -0.264209 -0.078464 0.309721 0.283548 -0.222638 -0.126660 0.020014 -0.058126 0.202474 0.00000 -1.87917467e-02 -1.38133326e+00 4.65413863e-01 1.46152151e+02 -1.98249261e+00 1.16333149e+02 7.99784229e-01 1.49854674e+00 4.46676505e+01 -7.9806 -0.0032 -0.0032 -0.0017 4.0634 4.8682 57.6405 77.3138 134.6790 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 57.6003 77.3032 134.6755 153.4369 178.6326 198.8680 220.3379 271.8506 293.1354 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