Gaussian 09 GINC-KIMIK2020 CBGUSER 000241752 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 163.5374 0 1 AuxInfo=1/0/N:9,7,8,5,10,4,6,11,1,2,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:18ClOO1C3C3C3C3C3C3CC3HHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s1s4;s2s3s6;s5;s7;s8;s9;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13202.inp" -scrdir="/scratch/" chk=000241752.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000241752 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 18 11 5 7 10 6 12 8 11 9 13 9 14 15 16 17 1.7923 1.38 0.9958 1.2104 1.3995 1.4062 1.4954 1.4044 1.0939 1.4015 1.4791 1.3962 1.0925 1.3982 1.0936 1.0902 1.1084 1.1097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 7 4 4 6 5 5 8 4 4 9 6 6 9 7 7 8 1 1 1 4 4 16 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 18 7 10 10 6 12 12 8 11 11 9 13 13 9 14 14 8 15 15 4 16 17 16 17 17 3 6 6 112.0576 119.7314 120.1891 120.0778 119.6234 121.0543 119.3222 120.625 117.9317 121.4431 120.2953 119.7211 119.9813 119.4599 119.7809 120.7591 120.2627 119.9253 119.8117 109.4574 107.2942 107.3951 112.9734 111.5528 107.9299 119.0953 111.6023 129.3022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 7 7 10 10 5 5 10 10 5 5 5 7 7 7 4 4 12 12 5 5 11 11 5 5 8 8 4 4 13 13 6 6 14 14 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 5 5 5 5 7 7 7 7 10 10 10 10 10 10 6 6 6 6 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 3 6 6 12 6 12 9 13 9 13 1 16 17 1 16 17 8 11 8 11 9 14 9 14 2 3 2 3 8 15 8 15 7 15 7 15 -0.2497 179.8754 -0.592 179.3538 178.9322 -1.122 0.3547 -179.0838 -179.1701 1.3914 127.8844 8.3984 -113.4014 -52.593 -172.079 66.1212 0.4765 -179.662 -179.4702 0.3912 -0.1158 179.7558 -179.9723 -0.1006 -178.6765 1.4647 1.1837 -178.6751 0.0073 -179.8146 179.4444 -0.3775 -0.1268 179.6953 -179.9971 -0.175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 108 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 18 18 18 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= 3570 NPrTT= 18017 LenC2= 3309 LenP2D= 11594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 8.09D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.01028 0.01568 0.01751 0.01956 0.02016 0.02054 0.02076 0.02086 0.02111 0.02124 0.02136 0.04341 0.04737 0.07351 0.13385 0.15146 0.15994 0.16000 0.16008 0.16075 0.16270 0.17840 0.21972 0.22609 0.23169 0.23712 0.23760 0.25111 0.25331 0.26210 0.32616 0.32852 0.33699 0.34378 0.34426 0.34490 0.34792 0.35580 0.41374 0.41775 0.45045 0.45350 0.45906 0.46214 0.48640 0.49795 0.83284 RFO step: Lambda=-4.69525530D-09. 1 2 0.00086682 0.00000071 0.00000069 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.62781 2.65338 1.87954 2.37074 2.67134 2.68528 2.83475 2.67763 2.07106 2.68028 2.81244 2.66749 2.07200 2.66673 2.06609 2.06898 2.07639 2.07721 1.89780 2.07583 2.10365 2.10371 2.10293 2.11085 2.06939 2.09706 2.05858 2.12755 2.10662 2.08320 2.09334 2.08627 2.08271 2.11420 2.09766 2.09310 2.09243 1.94071 1.81566 1.80842 1.97415 1.97636 1.93477 2.12252 1.96459 2.19607 -0.00417 3.13802 -0.00216 3.13603 3.13738 -0.00762 0.00011 -3.13436 -3.13943 0.00929 1.66023 -0.37529 -2.59517 -1.48345 2.76422 0.54434 0.00317 -3.13567 -3.13509 0.00925 -0.00210 3.14091 3.13663 -0.00354 -3.12776 0.01446 0.01663 -3.12433 0.00094 3.14154 3.13537 -0.00722 0.00006 -3.14054 3.14021 -0.00039 -0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00002 0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00003 -0.00004 0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00013 0.00008 0.00000 -0.00003 -0.00010 -0.00014 -0.00175 -0.00172 -0.00172 -0.00165 -0.00162 -0.00162 -0.00004 0.00000 0.00001 0.00004 0.00003 0.00005 -0.00001 0.00002 0.00002 0.00000 0.00006 0.00003 -0.00001 -0.00004 0.00002 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00000 -0.00005 -0.00002 0.00001 0.00000 -0.00002 0.00004 -0.00003 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00007 0.00009 0.00006 -0.00002 -0.00004 0.00004 -0.00003 -0.00002 -0.00005 -0.00009 0.00003 -0.00002 -0.00001 -0.00006 0.00002 0.00002 0.00007 0.00007 -0.00017 -0.00011 -0.00008 -0.00022 -0.00016 -0.00012 -0.00005 -0.00015 -0.00001 -0.00010 0.00002 -0.00003 0.00012 0.00006 -0.00007 -0.00011 -0.00016 -0.00020 -0.00005 0.00000 -0.00005 0.00000 0.00003 -0.00002 0.00009 0.00004 -0.00008 -0.00004 -0.00001 0.00004 0.00001 -0.00003 0.00002 -0.00003 0.00000 0.00003 -0.00003 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00003 -0.00008 0.00014 0.00003 -0.00005 -0.00002 0.00001 0.00001 -0.00001 -0.00003 -0.00010 0.00005 -0.00004 0.00011 0.00002 0.00002 -0.00001 -0.00004 -0.00007 -0.00193 -0.00183 -0.00180 -0.00187 -0.00177 -0.00174 -0.00009 -0.00015 0.00000 -0.00006 0.00005 0.00002 0.00011 0.00008 -0.00004 -0.00011 -0.00010 -0.00017 -0.00006 -0.00004 -0.00003 -0.00001 0.00003 0.00000 0.00006 0.00004 3.62773 2.65334 1.87954 2.37077 2.67135 2.68525 2.83477 2.67760 2.07107 2.68031 2.81240 2.66752 2.07200 2.66670 2.06609 2.06898 2.07640 2.07722 1.89776 2.07584 2.10365 2.10370 2.10292 2.11086 2.06940 2.09707 2.05859 2.12752 2.10662 2.08321 2.09334 2.08627 2.08270 2.11421 2.09765 2.09309 2.09245 1.94068 1.81558 1.80856 1.97419 1.97631 1.93476 2.12253 1.96460 2.19606 -0.00421 3.13792 -0.00211 3.13599 3.13749 -0.00760 0.00013 -3.13437 -3.13947 0.00922 1.65830 -0.37712 -2.59697 -1.48532 2.76244 0.54260 0.00308 -3.13582 -3.13509 0.00919 -0.00205 3.14093 3.13675 -0.00346 -3.12780 0.01435 0.01653 -3.12450 0.00088 3.14150 3.13534 -0.00722 0.00008 -3.14054 3.14027 -0.00036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.004492 0.000867 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.329603e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 18 11 5 7 10 6 12 8 11 9 13 9 14 15 16 17 1.9198 1.4041 0.9946 1.2545 1.4136 1.421 1.5001 1.4169 1.096 1.4183 1.4883 1.4116 1.0965 1.4112 1.0933 1.0949 1.0988 1.0992 -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 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 11 5 5 7 4 4 6 5 5 8 4 4 9 6 6 9 7 7 8 1 1 1 4 4 16 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 18 7 10 10 6 12 12 8 11 11 9 13 13 9 14 14 8 15 15 4 16 17 16 17 17 3 6 6 108.7358 118.9361 120.53 120.5338 120.4891 120.9431 118.5675 120.1527 117.9477 121.8994 120.7004 119.3585 119.9398 119.5346 119.3304 121.1349 120.1868 119.9257 119.8874 111.1946 104.0294 103.6148 113.1106 113.2369 110.8543 121.6114 112.563 125.8257 -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 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 18 18 7 7 10 10 5 5 10 10 5 5 5 7 7 7 4 4 12 12 5 5 11 11 5 5 8 8 4 4 13 13 6 6 14 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 11 11 5 5 5 5 7 7 7 7 10 10 10 10 10 10 6 6 6 6 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 3 6 6 12 6 12 9 13 9 13 1 16 17 1 16 17 8 11 8 11 9 14 9 14 2 3 2 3 8 15 8 15 7 15 7 -0.2391 179.7952 -0.1238 179.6811 179.7586 -0.4366 0.0063 -179.5855 -179.8761 0.5322 95.1241 -21.5025 -148.6921 -84.9954 158.378 31.1883 0.1819 -179.6607 -179.6275 0.5299 -0.1203 179.9609 179.7159 -0.2029 -179.2073 0.8287 0.953 -179.011 0.0538 179.9971 179.6432 -0.4135 0.0033 -179.9399 179.9207 -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 0 163.5374 AuxInfo=1/0/N:9,7,8,5,10,4,6,11,1,2,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:18ClOO1C3C3C3C3C3C3CC3HHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s1s4;s2s3s6;s5;s7;s8;s9;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 7.250567 0.000000 6.583590 2.234652 0.000000 2.689658 4.788748 4.316362 0.000000 3.827371 3.655751 2.919588 1.399514 0.000000 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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 18 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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|18 H 1S|2S 0.74382 1.22406 0.97376 1.01210 1.08209 0.92231 1.79420 1.80255 1.79180 0.22809 0.22765 0.22818 0.81388 0.91743 0.78483 0.78081 0.96866 0.71442 1.13229 0.85946 0.94752 0.88098 0.99437 1.21310 1.26164 0.21476 0.43158 0.51196 1.13244 0.85923 0.97189 0.83861 1.29480 1.08442 1.03274 0.43444 0.21342 0.36234 1.17436 0.81401 0.75902 0.32990 0.90731 0.91321 0.78527 -0.17073 -0.24070 0.20617 1.17436 0.81390 0.75167 0.59057 0.91920 0.94968 0.75502 0.15018 0.23887 0.22041 1.17430 0.81395 0.75721 0.41093 0.89751 0.92424 0.81283 -0.06183 -0.19576 0.21085 1.17439 0.81402 0.75694 0.53745 0.95079 0.91470 0.75178 0.16537 0.02796 0.21187 1.17438 0.81400 0.75569 0.56456 0.95631 0.91647 0.74441 0.11482 0.08318 0.21141 1.17438 0.81411 0.75641 0.50950 0.91938 0.94210 0.76345 -0.06409 0.15798 0.23413 1.17430 0.81409 0.72147 0.87707 0.84352 0.96202 0.85064 0.12801 0.26866 0.15022 1.17455 0.81383 0.80899 0.18966 0.88270 0.85645 0.74311 0.13039 0.12144 0.16222 0.51160 0.21237 0.51444 0.22787 0.51082 0.20616 0.51732 0.24392 0.50816 0.21744 0.50546 0.21969 0.46955 0.14546 -0.5977 1.7604 0.9661 2.0952 -67.9724 -69.3433 -71.6420 -2.1452 6.4679 -1.3011 1.6802 0.3093 -1.9894 -2.1452 6.4679 -1.3011 -176.7628 20.1725 7.8073 -10.4651 8.5945 11.4491 -28.6358 -3.8698 -2.2712 -7.5346 -2371.2659 -564.9520 -148.1500 58.4277 112.1993 -24.4800 19.4490 52.9357 32.9748 -549.9149 -433.9003 -130.3751 10.0041 29.1887 2.5999 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.5374 AuxInfo=1/0/N:9,7,8,5,10,4,6,11,1,2,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:18ClOO1C3C3C3C3C3C3CC3HHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s1s4;s2s3s6;s5;s7;s8;s9;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 7.141745 0.000000 6.153534 2.322068 0.000000 2.831609 4.863589 4.309134 0.000000 3.681962 3.706168 2.896212 1.413612 0.000000 4.881909 2.406266 2.444289 2.457349 1.416940 0.000000 3.580927 5.043306 5.123138 1.420989 2.441575 2.820145 0.000000 5.350958 2.778141 3.710412 2.846628 2.457313 1.418341 2.446867 0.000000 4.802726 4.189276 4.886791 2.461688 2.825718 2.444666 1.411575 1.411171 0.000000 1.919754 6.212817 5.259168 1.500084 2.530409 3.833310 2.536804 4.346703 3.835493 0.000000 5.978288 1.404108 1.254540 3.799167 2.489845 1.488277 4.307769 2.541174 3.823490 5.018439 0.000000 3.786395 4.042357 2.554929 2.189211 1.095960 2.166572 3.445052 3.439818 3.921386 2.761720 2.661946 0.000000 3.579341 6.112978 6.198483 2.179258 3.433806 3.916589 1.096456 3.439300 2.177079 2.741406 5.404143 4.353042 0.000000 6.392636 2.411280 4.011500 3.939836 3.442529 2.173999 3.444447 1.093327 2.186838 5.439916 2.757871 4.331354 4.351629 0.000000 5.568318 4.833430 5.848540 3.451362 3.920564 3.438106 2.175605 2.174830 1.094857 4.710987 4.711937 5.016241 2.505014 2.522080 0.000000 2.432175 6.343548 5.022797 2.179785 2.689571 4.092108 3.443696 4.885178 4.621470 1.098776 5.035998 2.490191 3.775370 5.956196 5.576291 0.000000 2.426353 6.994161 6.198829 2.181655 3.411267 4.598900 2.730528 4.883404 4.116539 1.099212 5.874221 3.751843 2.535516 5.959609 4.822561 1.809835 0.000000 7.866156 0.994612 2.384517 5.695714 4.441591 3.260432 5.987929 3.769076 5.179637 6.971872 1.964160 4.583796 7.068111 3.374173 5.824372 6.992226 7.800190 0.000000 1.7592141 0.4909967 0.4084513 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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3570 NPrTT= 18017 LenC2= 3299 LenP2D= 11530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 8.94D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -918.704662570925 -918.700021172369 0.004641398556 -918.830588974400 -0.130567802031 -918.803794610770 0.026794363630 -918.898631584575 -0.094836973805 -918.902296017903 -0.003664433327 -918.902528527123 -0.000232509220 -918.902625112481 -0.000096585358 -918.902627994528 -0.000002882046 -918.902600769757 0.000027224771 -918.902600857723 -0.000000087966 -918.902600860097 -0.000000002374 -918.902600901667 -0.000000041570 -918.902600911743 -0.000000010076 -918.902600911964 -0.000000000221 -918.902600911986 -0.000000000021 -918.902600911974 0.000000000012 -918.902600912 17 9.160077627180e+02 -3.436272420333e+03 9.658084681544e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.35140621e-01 6.92609589e-01 3.80090682e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.031600678 0.002048817 -0.026100160 -0.017789150 0.024030035 -0.007542742 0.000818064 -0.069793388 0.016106598 -0.000190436 -0.005904558 0.004446645 0.001685818 -0.005321181 0.001551138 -0.006167682 -0.007334702 0.000904150 0.006143677 0.005119710 0.001291645 -0.009303383 0.008527866 -0.002689638 0.000157451 0.009755829 -0.001922922 -0.012901261 -0.011903899 0.028250729 0.001579347 0.046871804 -0.010634410 -0.000791449 -0.001167019 0.000208563 0.001931436 0.000407813 -0.000236274 0.000066134 -0.001207959 0.000164485 0.000194566 0.003220270 -0.000575302 -0.001735947 0.005393299 -0.000138506 -0.000559323 -0.000822998 -0.004177103 0.005261461 -0.001919741 0.001093107 0.069793388 0.014781169 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -918.914105458804 -918.914146250590 -0.000040791786 -918.914145392656 0.000000857934 -918.914151668936 -0.000006276280 -918.914151370828 0.000000298108 -918.914151789508 -0.000000418680 -918.914151817426 -0.000000027918 -918.914151826311 -0.000000008886 -918.914151826559 -0.000000000248 -918.914151826576 -0.000000000017 -918.914151826591 -0.000000000015 -918.914151827 11 9.154178565410e+02 -3.414598642994e+03 9.553454556643e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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= 8778 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 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 -100.685269 -18.818508 -18.773236 -10.046703 -9.966929 -9.943820 -9.943149 -9.934412 -9.932605 -9.932467 -9.930326 -9.163729 -6.989663 -6.975832 -6.975738 -1.023662 -0.942885 -0.811397 -0.767524 -0.718414 -0.705317 -0.628526 -0.617251 -0.558098 -0.545857 -0.485747 -0.454873 -0.442388 -0.416564 -0.414015 -0.408414 -0.397945 -0.383902 -0.378501 -0.352195 -0.338307 -0.335246 -0.324291 -0.284301 -0.258758 -0.254721 -0.248979 -0.243737 -0.242379 -0.102833 -0.079142 -0.029673 0.005714 0.032204 0.080387 0.084591 0.104167 0.118777 0.130263 0.139027 0.143938 0.148992 0.168202 0.186835 0.201994 0.232149 0.236384 0.245965 0.259788 0.260827 0.273396 0.283485 0.288162 0.325610 0.335824 0.344752 0.356265 0.363796 0.375223 0.377570 0.385548 0.388962 0.413003 0.427189 0.432473 0.459905 0.464887 0.475769 0.493407 0.532580 0.574454 0.602161 0.613066 0.620884 0.633578 0.646304 0.656434 0.694726 0.700830 0.723693 0.732955 0.779559 0.787847 0.823831 0.827246 0.854466 0.895238 0.930201 0.964568 0.981609 1.015700 1.031212 1.065434 1.082882 1.115672 1.139087 1.195031 1.273783 1.294882 1.452611 1.568628 1.710466 5.905832 5.907152 5.924093 8.645048 22.246294 22.455503 22.514932 22.567185 22.588554 22.642609 22.678620 22.757847 41.451037 41.534500 217.516139 137.017171 29.116207 29.117152 15.956803 15.957280 15.953910 15.955454 15.955024 15.954407 15.953847 15.955541 21.398555 20.479853 20.497737 20.497862 2.506912 2.848210 1.542169 2.156904 1.882196 1.904109 1.894230 1.737687 1.490813 1.747613 1.245360 1.543937 1.360722 2.244866 1.366188 1.468012 1.295155 1.399361 1.613076 2.102704 1.481229 1.397316 1.587777 2.346832 1.940472 1.777582 1.864540 1.823352 2.372803 1.792444 1.826560 1.923182 2.056620 1.583631 1.437466 1.314837 1.437861 1.255707 1.678949 1.434735 1.666974 1.684733 1.647290 1.381699 1.310842 1.238959 1.179924 1.608880 1.255615 1.675724 1.182288 1.687841 1.382165 1.702486 1.694944 1.584833 1.957806 1.490676 2.156700 1.881448 2.097475 1.873343 2.091617 2.112033 2.366148 1.758385 1.674196 1.817088 2.158150 2.545489 2.601528 2.806398 3.166020 2.521447 2.419721 2.679339 2.312127 2.834835 2.700332 2.981651 2.982042 2.607906 2.685838 2.994168 2.743492 2.809527 2.892755 2.944144 2.988493 3.333901 3.117889 2.975376 3.002432 2.682084 2.821543 2.746278 2.578087 2.739810 2.706362 2.938295 4.829749 5.191218 16.520932 16.519063 16.568884 34.751354 57.411306 57.408042 57.408091 57.402580 57.395795 57.387823 57.396691 57.381963 105.853851 105.841401 561.688562 9.154178565410D+02 PT903.800S 2018-01-19T05:42:15.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O C C C C C C C C H H H H H H H -0.010640 -0.447667 -0.224335 0.522178 -0.563863 0.255768 -0.305253 -0.335228 -0.207338 -0.790002 0.116649 0.276024 0.257698 0.283026 0.238752 0.274395 0.274847 0.384988 0.00000 -9.94382 -9.94315 -9.93441 -9.93260 -9.93247 -9.93033 -9.16373 -6.98966 -6.97583 -6.97574 -1.02366 -0.94289 -0.81140 -0.76752 -0.71841 -0.70532 -0.62853 -0.61725 -0.55810 -0.54586 -0.48575 -0.45487 -0.44239 -0.41656 -0.41402 -0.40841 -0.39794 -0.38390 -0.37850 -0.35220 -0.33831 -0.33525 -0.32429 -0.28430 -0.25876 -0.25472 -0.24898 -0.24374 -0.24238 -0.10283 -0.07914 -0.02967 0.00571 0.03220 0.08039 0.08459 0.10417 0.11878 0.13026 0.13903 0.14394 0.14899 0.16820 0.18684 0.20199 0.23215 0.23638 0.24596 0.25979 0.26083 0.27340 0.28349 0.28816 0.32561 0.33582 0.34475 0.35627 0.36380 0.37522 0.37757 0.38555 0.38896 0.41300 0.42719 0.43247 0.45990 0.46489 0.47577 0.49341 0.53258 0.57445 0.60216 0.61307 0.62088 0.63358 0.64630 0.65643 0.69473 0.70083 0.72369 0.73296 0.77956 0.78785 0.82383 0.82725 0.85447 0.89524 0.93020 0.96457 0.98161 1.01570 1.03121 1.06543 1.08288 1.11567 1.13909 1.19503 1.27378 1.29488 1.45261 1.56863 1.71047 5.90583 5.90715 5.92409 8.64505 22.24629 22.45550 22.51493 22.56718 22.58855 22.64261 22.67862 22.75785 41.45104 41.53450 217.51614 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 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 -100.68527 -18.81851 -18.77324 -10.04670 -9.96693 -9.94382 -9.94315 -9.93441 -9.93260 -9.93247 -9.93033 -9.16373 -6.98966 -6.97583 -6.97574 -1.02366 -0.94289 -0.81140 -0.76752 -0.71841 -0.70532 -0.62853 -0.61725 -0.55810 -0.54586 -0.48575 -0.45487 -0.44239 -0.41656 -0.41402 -0.40841 -0.39794 -0.38390 -0.37850 -0.35220 -0.33831 -0.33525 -0.32429 -0.28430 -0.25876 -0.25472 -0.24898 -0.24374 -0.24238 -0.10283 -0.07914 -0.02967 0.00571 0.03220 0.08039 0.08459 0.10417 0.11878 0.13026 0.13903 0.14394 0.14899 0.16820 0.18684 0.20199 0.23215 0.23638 0.24596 0.25979 0.26083 0.27340 0.28349 0.28816 0.32561 0.33582 0.34475 0.35627 0.36380 0.37522 0.37757 0.38555 0.38896 0.41300 0.42719 0.43247 0.45990 0.46489 0.47577 0.49341 0.53258 0.57445 0.60216 0.61307 0.62088 0.63358 0.64630 0.65643 0.69473 0.70083 0.72369 0.73296 0.77956 0.78785 0.82383 0.82725 0.85447 0.89524 0.93020 0.96457 0.98161 1.01570 1.03121 1.06543 1.08288 1.11567 1.13909 1.19503 1.27378 1.29488 1.45261 1.56863 1.71047 5.90583 5.90715 5.92409 8.64505 22.24629 22.45550 22.51493 22.56718 22.58855 22.64261 22.67862 22.75785 41.45104 41.53450 217.51614 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11685 0.00113 -0.00003 0.00002 0.00000 0.00001 0.00632 0.02373 0.01368 0.01492 -0.01560 0.00488 -0.00450 0.00366 0.00263 -0.00038 0.00044 0.00008 -0.00015 0.00136 0.00099 0.00386 0.00668 0.00040 -0.00040 -0.00268 0.00045 -0.00001 0.00025 -0.00002 -0.00005 0.00070 -0.00026 -0.00158 -0.00538 -0.00484 -0.00480 0.00059 0.00143 0.00090 0.00442 -0.00004 0.00161 -0.00135 0.00083 -0.00044 0.00014 -0.00017 -0.00064 0.00048 0.00162 -0.00127 0.00113 -0.00264 -0.00176 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-0.00365 -0.00025 -0.00686 -0.02471 0.00061 0.00328 0.00207 0.04722 1.30922 -0.00587 -0.27577 -0.06661 -0.09904 -0.54607 -0.01153 0.58940 -0.37596 0.05498 0.24349 0.16527 0.12904 0.00692 0.70885 -0.10526 0.08685 -0.33040 -0.25776 -0.05445 0.30526 0.20893 0.07276 0.43813 0.13190 0.10571 0.14347 0.17326 0.08987 -0.09559 0.22038 -0.09189 0.51214 0.44788 0.17854 -0.07894 -0.03815 -0.06052 0.05598 0.05202 0.01681 0.19888 0.01656 -0.15365 0.32542 0.28747 0.17970 -0.16900 0.49924 0.32080 -1.59297 -0.50883 -0.30579 -0.42390 0.12768 -0.33523 0.50407 0.90230 0.27318 -0.37781 0.36036 -0.59674 0.44754 0.11544 0.21585 0.14865 0.07116 -0.13652 0.33196 0.00017 -0.00262 -0.01182 -0.02783 -0.02552 0.06379 -0.02296 -0.06130 -0.00609 -0.03248 0.01494 -0.02242 -0.01135 -0.00362 -0.00561 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 18 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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|18 H 1S|2S 0.74384 1.22403 0.97409 1.01249 1.08119 0.93244 1.79812 1.80133 1.78763 0.22842 0.22811 0.22911 0.85612 0.89789 0.72436 0.90979 0.96293 0.68490 1.13236 0.85939 0.95253 0.89266 0.99475 1.19020 1.26110 0.22223 0.42310 0.51109 1.13254 0.85915 0.97616 0.85935 1.29786 1.04781 1.02693 0.45274 0.21823 0.37648 1.17439 0.81405 0.75877 0.34905 0.89940 0.90795 0.78412 -0.21343 -0.23074 0.20778 1.17440 0.81391 0.75402 0.59900 0.91189 0.95391 0.73862 0.10027 0.22564 0.21581 1.17434 0.81398 0.75650 0.42858 0.89218 0.91792 0.80584 -0.07680 -0.19159 0.22091 1.17443 0.81404 0.75855 0.55549 0.94040 0.91487 0.74123 0.16723 0.05305 0.22386 1.17442 0.81401 0.75671 0.57521 0.95105 0.91375 0.73515 0.11929 0.07279 0.21498 1.17441 0.81414 0.75639 0.51850 0.90912 0.94144 0.75878 -0.05501 0.15078 0.23498 1.17443 0.81406 0.72648 0.88898 0.88931 0.95302 0.75540 0.16876 0.25901 0.14054 1.17464 0.81386 0.80720 0.23637 0.86296 0.84975 0.72727 0.12822 0.11004 0.17293 0.50921 0.21190 0.51422 0.24062 0.51094 0.20924 0.51463 0.24807 0.51026 0.21592 0.51015 0.22027 0.47167 0.14147 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O C C C C C C C C H H H H H H H -0.076776 -0.439398 -0.247267 0.548655 -0.487488 0.258140 -0.343163 -0.327357 -0.203537 -0.769995 0.116752 0.278882 0.245161 0.279816 0.237303 0.273824 0.269587 0.386862 0.00000 -3.05801243e-01 1.10936722e+00 5.79131803e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7773 2.8197 1.4720 3.2744 -66.6235 -70.9538 -72.3091 1.5409 8.0574 -2.0962 3.3386 -0.9916 -2.3470 1.5409 8.0574 -2.0962 -158.6650 51.6860 16.5746 -12.9081 24.1447 19.7851 -27.2818 2.7131 4.4829 -8.1642 -2190.4318 -697.9684 -182.7997 195.8654 152.2834 72.7690 -27.8393 58.6104 -11.7742 -561.6320 -420.1303 -155.6550 -6.9428 34.8556 29.3899 0 -918.9141518 4.729E-9 9.952E-6 2.4821855,-0.7372623,-1.7449232,1.1456483,5.9904815,-1.558437 C01 [X(C8H7Cl1O2)] -0.3058012 1.1093672 0.5791318 @ -0.000011336 -0.000007749 0.000004428 0.000012394 -0.000006398 0.000006880 -0.000000652 -0.000023192 0.000003430 -0.000008326 0.000016262 -0.000006389 -0.000005053 0.000000332 0.000001780 0.000000441 -0.000017381 0.000003778 0.000011463 -0.000010850 0.000004059 0.000006967 0.000012049 -0.000001128 -0.000011425 0.000000542 -0.000002231 0.000011445 -0.000008033 -0.000013260 -0.000016111 0.000046382 -0.000006394 -0.000003022 -0.000000093 -0.000000707 0.000001953 -0.000004097 -0.000002678 0.000000978 0.000002063 0.000001009 0.000004528 -0.000000629 0.000000533 0.000001634 -0.000005523 0.000000871 -0.000001490 -0.000000955 0.000004510 0.000005612 0.000007271 0.000001506 163.5374 AuxInfo=1/0/N:9,7,8,5,10,4,6,11,1,2,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:18ClOO1C3C3C3C3C3C3CC3HHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s1s4;s2s3s6;s5;s7;s8;s9;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000241752 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H7ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 163.5374 0 1 AuxInfo=1/0/N:9,7,8,5,10,4,6,11,1,2,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:18ClOO1C3C3C3C3C3C3CC3HHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s1s4;s2s3s6;s5;s7;s8;s9;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29743.inp" -scrdir="/scratch/" chk=000241752-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000241752 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000141 0.000033 0.033080 0.007280 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.064045e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 624.9211519862 132 304 132 44 44 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.5374 AuxInfo=1/0/N:9,7,8,5,10,4,6,11,1,2,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:18ClOO1C3C3C3C3C3C3CC3HHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s1s4;s2s3s6;s5;s7;s8;s9;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 7.141745 0.000000 6.153534 2.322068 0.000000 2.831609 4.863589 4.309133 0.000000 3.681962 3.706168 2.896212 1.413611 0.000000 4.881908 2.406267 2.444289 2.457348 1.416940 0.000000 3.580927 5.043306 5.123138 1.420990 2.441574 2.820145 0.000000 5.350958 2.778141 3.710411 2.846628 2.457312 1.418340 2.446868 0.000000 4.802726 4.189277 4.886791 2.461689 2.825718 2.444666 1.411575 1.411172 0.000000 1.919755 6.212818 5.259169 1.500084 2.530410 3.833310 2.536804 4.346703 3.835493 0.000000 5.978289 1.404108 1.254540 3.799167 2.489846 1.488277 4.307770 2.541173 3.823490 5.018440 0.000000 3.786395 4.042357 2.554929 2.189211 1.095961 2.166572 3.445052 3.439818 3.921387 2.761721 2.661946 0.000000 3.579341 6.112978 6.198482 2.179258 3.433805 3.916588 1.096455 3.439300 2.177078 2.741406 5.404142 4.353042 0.000000 6.392636 2.411280 4.011499 3.939836 3.442528 2.173999 3.444447 1.093326 2.186838 5.439916 2.757871 4.331354 4.351628 0.000000 5.568319 4.833429 5.848539 3.451362 3.920563 3.438106 2.175605 2.174830 1.094857 4.710987 4.711936 5.016241 2.505014 2.522080 0.000000 2.432175 6.343548 5.022797 2.179785 2.689570 4.092107 3.443695 4.885178 4.621470 1.098776 5.035998 2.490191 3.775370 5.956196 5.576290 0.000000 2.426353 6.994162 6.198829 2.181655 3.411267 4.598899 2.730527 4.883404 4.116539 1.099211 5.874221 3.751844 2.535515 5.959609 4.822561 1.809836 0.000000 7.866155 0.994612 2.384516 5.695714 4.441591 3.260432 5.987928 3.769075 5.179637 6.971872 1.964160 4.583796 7.068110 3.374172 5.824371 6.992225 7.800190 0.000000 C8H7ClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.5374 AuxInfo=1/0/N:9,7,8,5,10,4,6,11,1,2,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:18ClOO1C3C3C3C3C3C3CC3HHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s1s4;s2s3s6;s5;s7;s8;s9;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;; 1.7592139 0.4909967 0.4084513 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= 3570 NPrTT= 18017 LenC2= 3299 LenP2D= 11530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 8.94D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -918.718656925498 -918.675781703252 0.042875222247 -918.823037593065 -0.147255889813 -918.784899081380 0.038138511684 -918.898787509533 -0.113888428153 -918.913502142171 -0.014714632638 -918.913998245574 -0.000496103403 -918.914151998539 -0.000153752965 -918.914160878760 -0.000008880221 -918.914161485836 -0.000000607076 -918.914141986202 0.000019499635 -918.914141986051 0.000000000151 -918.914141996434 -0.000000010383 -918.914142123753 -0.000000127319 -918.914142140886 -0.000000017133 -918.914142141313 -0.000000000427 -918.914142141338 -0.000000000024 -918.914142141334 0.000000000004 -918.914142141 18 9.154180408374e+02 -3.414598970585e+03 9.553456356199e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 939524096 MDV= 900920408 LenX= 900920408 LenY= 900902543 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= 8778 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712815. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.79D-15 1.75D-09 XBig12= 2.90D+02 8.77D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.79D-15 1.75D-09 XBig12= 1.01D+02 2.25D+00. 54 vectors produced by pass 2 Test12= 6.79D-15 1.75D-09 XBig12= 4.65D-01 8.63D-02. 54 vectors produced by pass 3 Test12= 6.79D-15 1.75D-09 XBig12= 2.30D-04 1.71D-03. 44 vectors produced by pass 4 Test12= 6.79D-15 1.75D-09 XBig12= 4.93D-08 2.65D-05. 8 vectors produced by pass 5 Test12= 6.79D-15 1.75D-09 XBig12= 4.08D-12 1.65D-07. 2 vectors produced by pass 6 Test12= 6.79D-15 1.75D-09 XBig12= 1.06D-15 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 270 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.553 1.554 107.366 3.873 -4.705 56.448 253.148 0.664 234.619 9.409 -17.717 95.166 (Enter /mnt/data/applications/G09/g09/l716.exe) PT502.900S 2018-01-19T05:44:28.000+01:00 -100.68526 -18.81851 -18.77324 -10.04671 -9.96693 -9.94382 -9.94314 -9.93440 -9.93260 -9.93246 -9.93032 -9.16372 -6.98966 -6.97583 -6.97573 -1.02366 -0.94289 -0.81139 -0.76752 -0.71841 -0.70532 -0.62852 -0.61725 -0.55809 -0.54586 -0.48574 -0.45487 -0.44239 -0.41656 -0.41401 -0.40841 -0.39795 -0.38390 -0.37850 -0.35220 -0.33830 -0.33524 -0.32429 -0.28430 -0.25875 -0.25472 -0.24898 -0.24374 -0.24238 -0.10283 -0.07914 -0.02967 0.00571 0.03220 0.08039 0.08461 0.10417 0.11878 0.13026 0.13903 0.14394 0.14899 0.16820 0.18684 0.20201 0.23216 0.23640 0.24598 0.25979 0.26085 0.27340 0.28350 0.28819 0.32562 0.33583 0.34476 0.35628 0.36381 0.37525 0.37761 0.38554 0.38899 0.41307 0.42721 0.43248 0.45990 0.46489 0.47577 0.49341 0.53258 0.57446 0.60216 0.61307 0.62088 0.63357 0.64630 0.65643 0.69471 0.70083 0.72369 0.73292 0.77956 0.78784 0.82383 0.82726 0.85447 0.89524 0.93021 0.96457 0.98161 1.01571 1.03123 1.06543 1.08289 1.11569 1.13909 1.19503 1.27378 1.29489 1.45261 1.56862 1.71047 5.90577 5.90713 5.92413 8.64506 22.24630 22.45551 22.51494 22.56719 22.58856 22.64262 22.67863 22.75785 41.45103 41.53450 217.51614 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O C C C C C C C C H H H H H H H -0.076773 -0.439389 -0.247260 0.548723 -0.487414 0.258125 -0.343161 -0.327373 -0.203549 -0.770044 0.116744 0.278833 0.245157 0.279795 0.237307 0.273828 0.269588 0.386862 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O O C C C C C C C C -0.076773 -0.052527 -0.247260 0.548723 -0.208581 0.258125 -0.098004 -0.047578 0.033758 -0.226628 0.116744 0.00000 -4.48562163e-01 1.08476707e+00 5.30732355e-01 1.42553194e+02 1.55393214e+00 1.07365666e+02 3.87335243e+00 -4.70452044e+00 5.64478459e+01 -9.7314 -4.0944 -0.0033 -0.0029 -0.0022 1.2101 34.9468 57.4592 105.0606 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 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 34.9176 57.4513 105.0599 159.3871 173.6747 257.3598 316.4107 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