Gaussian 09 GINC-KIMIK2077 CBGUSER 000206741 EM64L-G09RevD.01 14-Nov-2017 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 317.4486609999999 0 1 AuxInfo=1/0/N:17,18,15,14,16,13,11,10,9,8,12,1,2,3,7,6,5,4/E:(1,2)(3,4)(12,13,14)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.1,18.4/rA:32ClClClP4OOO1C3C3C3C3CC3CCC3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s8;s8;s9;s1s2s3s9;s10;s5;s6;s11s13;s15;s14;s10;s11;s13;s15;s15;s14;s14;s16;s18;s18;s18;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25134.inp" -scrdir="/scratch/" chk=000206741.chk nprocshared=4 mem=3GB #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 000206741 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 35 35 35 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 4 4 4 5 6 8 8 9 9 10 10 11 11 13 13 14 14 14 15 15 15 16 17 17 17 18 18 18 12 12 12 5 6 7 8 14 15 9 10 11 12 13 19 16 20 16 21 18 24 25 17 22 23 26 30 31 32 27 28 29 1.7865 1.7693 1.7536 1.664 1.6478 1.4746 1.8643 1.4552 1.4578 1.4057 1.3952 1.4064 1.5145 1.4004 1.1013 1.3999 1.0921 1.3923 1.0891 1.5159 1.1065 1.1097 1.5179 1.1075 1.1069 1.091 1.0985 1.1004 1.0945 1.0973 1.1058 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 5 5 6 6 7 4 4 4 4 9 8 8 11 8 8 13 9 9 16 1 1 1 2 2 3 10 10 16 5 5 5 18 18 24 6 6 6 17 17 22 11 11 13 15 15 15 30 30 31 14 14 14 27 27 28 4 4 4 4 4 4 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 6 7 8 7 8 8 14 15 9 10 10 11 12 12 13 19 19 16 20 20 2 3 9 3 9 9 16 21 21 18 24 25 24 25 25 17 22 23 22 23 23 13 26 26 30 31 32 31 32 32 27 28 29 28 29 29 102.0509 117.315 100.2105 112.0691 106.1092 117.2435 116.139 117.233 127.7641 111.4194 120.7695 117.8629 124.0401 118.0958 120.7785 121.6293 117.5922 121.3049 122.1519 116.543 104.2196 104.7959 113.6016 109.3255 111.4103 112.9274 119.083 120.2575 120.6592 111.5391 109.9923 100.5447 112.678 112.0757 109.355 103.2506 109.0554 109.5337 111.8353 112.1825 110.6853 120.2006 119.4664 120.3329 111.2034 110.6905 111.7986 106.0928 108.494 108.3473 111.7636 112.2024 111.3097 106.5828 107.7421 106.9486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 6 7 8 5 7 8 5 5 6 6 7 7 4 4 4 4 4 4 4 4 10 10 4 4 9 9 8 8 12 12 8 8 8 11 11 11 8 8 19 19 9 9 20 20 10 10 21 21 5 5 5 24 24 24 25 25 25 6 6 6 22 22 22 23 23 23 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 5 5 5 6 6 6 8 8 8 8 8 8 14 14 14 15 15 15 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 14 14 14 15 15 15 9 10 9 10 9 10 18 24 25 17 22 23 11 12 11 12 13 19 13 19 16 20 16 20 1 2 3 1 2 3 16 21 16 21 13 26 13 26 11 26 11 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 -89.2372 33.628 161.6918 -50.7572 -177.1183 53.7395 170.9075 -11.6017 65.0747 -117.4345 -60.9817 116.5091 -74.4032 51.3769 166.6197 175.7911 -65.1569 56.1137 177.5598 -2.8313 0.2785 179.8874 -177.9509 2.0651 -0.2593 179.7566 -0.2037 179.9828 -179.8364 0.3502 179.4115 -63.2497 60.2415 -0.9804 116.3584 -120.1504 0.1537 179.944 -179.8616 -0.0713 0.1066 -179.791 179.9301 0.0325 -0.0773 179.8194 -179.8667 0.03 -46.8515 72.809 -167.3778 -171.1351 -51.4746 68.3386 65.0112 -175.3283 -55.5152 -61.1066 56.5608 177.454 -178.2159 -60.5485 60.3447 56.7316 174.399 -64.7078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 192 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 32 32 32 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= 11628 NPrTT= 55694 LenC2= 10168 LenP2D= 30576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.31D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00317 0.00387 0.00535 0.00817 0.00882 0.00991 0.01503 0.02046 0.02086 0.02109 0.02135 0.02145 0.02181 0.02532 0.03160 0.04029 0.05410 0.05541 0.05631 0.05704 0.05739 0.05758 0.05792 0.05821 0.08532 0.10598 0.11007 0.11216 0.11578 0.12120 0.13391 0.13967 0.14301 0.15729 0.15927 0.15959 0.15979 0.16001 0.16004 0.16010 0.16047 0.16114 0.16487 0.19667 0.20274 0.21337 0.21966 0.22029 0.22500 0.22649 0.23478 0.23638 0.24496 0.24962 0.25501 0.26493 0.28024 0.28847 0.30213 0.30546 0.31208 0.32366 0.32735 0.32920 0.32927 0.33028 0.33273 0.33674 0.33858 0.33999 0.34175 0.34210 0.34330 0.34497 0.34721 0.34934 0.36530 0.37727 0.37987 0.39352 0.41468 0.42836 0.44852 0.45362 0.46149 0.46613 0.49497 0.68810 0.98612 RFO step: Lambda=-6.22609850D-08. 1 2 0.00108177 0.00000060 0.00000040 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.57402 3.52124 3.52280 3.30461 3.29709 2.99813 3.57430 2.82684 2.81165 2.71307 2.67950 2.68113 2.88563 2.66488 2.06453 2.66327 2.06305 2.65870 2.06869 2.89179 2.09136 2.08531 2.88497 2.09471 2.09384 2.06901 2.08441 2.08440 2.09004 2.08602 2.08386 2.09144 1.78334 1.98250 1.71246 1.92919 1.89485 2.12329 2.03543 2.09052 2.20750 1.99268 2.08279 2.06003 2.15747 2.06469 2.12159 2.06679 2.09446 2.12893 2.07502 2.07922 1.83567 1.85622 1.97371 1.91278 1.95445 1.92632 2.08218 2.09113 2.10986 1.93647 1.91203 1.80756 1.94110 1.95742 1.90450 1.85173 1.90855 1.90879 1.94304 1.94875 1.90207 2.09071 2.08517 2.10730 1.93066 1.92804 1.92066 1.89118 1.89668 1.89580 1.93219 1.92578 1.91628 1.90456 1.89031 1.89395 -1.50560 0.57247 2.83872 -1.04880 3.11909 0.74879 -2.88367 0.23524 1.55254 -1.61174 -0.71510 2.40380 -1.57391 0.57592 2.60593 3.07494 -1.11089 0.97067 3.10133 0.00846 -0.01652 -3.10939 -3.11648 -0.00340 0.00419 3.11727 0.01782 -3.12778 3.11333 -0.03227 -2.91156 -0.84132 1.29476 0.27888 2.34912 -1.79799 0.00765 -3.14124 -3.10499 0.02930 -0.00626 3.13793 3.13935 0.00035 -0.00669 3.13228 -3.14090 -0.00193 -0.96158 1.14862 -3.04783 -3.09457 -0.98436 1.10237 1.05046 -3.12253 -1.03579 -1.05562 1.03831 3.13156 -3.13039 -1.03646 1.05678 1.02258 3.11650 -1.07344 -0.00001 -0.00006 0.00006 0.00001 -0.00002 0.00001 -0.00001 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0.00035 0.00046 0.00050 -0.00025 -0.00034 -0.00027 -0.00037 -0.00018 -0.00028 -0.00075 -0.00075 -0.00070 -0.00033 -0.00037 -0.00032 -0.00047 -0.00026 -0.00036 -0.00016 0.00024 0.00003 0.00015 -0.00007 0.00032 0.00032 0.00013 0.00013 0.00040 0.00056 0.00056 0.00061 0.00077 0.00077 0.00012 -0.00002 0.00034 0.00020 -0.00005 -0.00007 -0.00005 -0.00007 -0.00018 -0.00016 -0.00003 -0.00001 0.00016 0.00014 0.00028 0.00021 0.00019 0.00033 0.00018 0.00016 0.00030 -0.00018 -0.00022 -0.00023 -0.00017 -0.00021 -0.00023 -0.00017 -0.00021 -0.00023 -0.00003 -0.00020 0.00012 0.00000 -0.00001 -0.00005 -0.00001 0.00006 0.00003 -0.00003 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00004 0.00003 -0.00001 0.00009 0.00014 -0.00020 -0.00005 -0.00002 -0.00006 0.00001 0.00005 -0.00003 0.00006 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00008 0.00006 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0.00000 -0.00010 -0.00003 0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00007 -0.00003 0.00015 0.00003 0.00011 -0.00017 -0.00015 -0.00008 -0.00005 -0.00011 0.00015 -0.00013 0.00019 -0.00005 -0.00005 0.00014 -0.00009 0.00004 0.00002 -0.00005 -0.00002 -0.00003 -0.00009 -0.00011 0.00023 0.00000 -0.00003 0.00004 -0.00001 -0.00002 -0.00010 0.00001 0.00007 -0.00002 0.00005 0.00000 -0.00003 -0.00004 -0.00002 0.00002 0.00007 0.00003 0.00001 -0.00004 0.00005 0.00000 0.00007 -0.00006 -0.00002 -0.00004 0.00007 0.00014 -0.00006 -0.00007 -0.00006 -0.00002 -0.00005 -0.00007 -0.00019 -0.00023 -0.00017 -0.00006 -0.00021 -0.00062 -0.00022 -0.00062 -0.00023 -0.00063 -0.00085 -0.00084 -0.00082 -0.00009 -0.00013 -0.00009 -0.00069 -0.00095 -0.00027 -0.00052 0.00048 0.00039 0.00010 0.00002 0.00023 0.00011 0.00048 0.00036 0.00115 0.00122 0.00124 0.00089 0.00096 0.00098 0.00011 0.00014 0.00020 0.00022 -0.00001 -0.00007 0.00010 0.00005 -0.00016 -0.00010 -0.00018 -0.00013 -0.00036 -0.00031 -0.00029 -0.00027 -0.00022 -0.00020 -0.00038 -0.00033 -0.00030 -0.00011 -0.00015 -0.00016 -0.00006 -0.00010 -0.00011 -0.00015 -0.00019 -0.00020 3.57404 3.52079 3.52327 3.30451 3.29700 2.99822 3.57421 2.82700 2.81173 2.71300 2.67947 2.68123 2.88541 2.66489 2.06452 2.66321 2.06306 2.65873 2.06869 2.89169 2.09133 2.08533 2.88494 2.09470 2.09382 2.06901 2.08442 2.08442 2.09002 2.08603 2.08385 2.09144 1.78327 1.98247 1.71261 1.92922 1.89496 2.12312 2.03527 2.09044 2.20746 1.99257 2.08293 2.05989 2.15767 2.06464 2.12153 2.06692 2.09437 2.12897 2.07504 2.07917 1.83565 1.85618 1.97362 1.91267 1.95468 1.92633 2.08215 2.09117 2.10984 1.93645 1.91193 1.80756 1.94117 1.95740 1.90456 1.85173 1.90852 1.90874 1.94302 1.94877 1.90214 2.09073 2.08518 2.10727 1.93071 1.92803 1.92073 1.89112 1.89666 1.89577 1.93225 1.92592 1.91621 1.90449 1.89025 1.89393 -1.50565 0.57241 2.83853 -1.04903 3.11891 0.74873 -2.88388 0.23462 1.55232 -1.61236 -0.71533 2.40317 -1.57475 0.57508 2.60511 3.07485 -1.11102 0.97057 3.10064 0.00751 -0.01679 -3.10992 -3.11600 -0.00300 0.00429 3.11729 0.01804 -3.12767 3.11381 -0.03191 -2.91041 -0.84010 1.29600 0.27977 2.35008 -1.79701 0.00776 -3.14110 -3.10480 0.02952 -0.00627 3.13786 3.13945 0.00039 -0.00685 3.13218 -3.14109 -0.00206 -0.96194 1.14831 -3.04811 -3.09484 -0.98459 1.10218 1.05008 -3.12286 -1.03610 -1.05572 1.03816 3.13140 -3.13045 -1.03657 1.05667 1.02243 3.11631 -1.07364 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000013 0.005625 0.001082 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.918036e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 4 4 4 5 6 8 8 9 9 10 10 11 11 13 13 14 14 14 15 15 15 16 17 17 17 18 18 18 12 12 12 5 6 7 8 14 15 9 10 11 12 13 19 16 20 16 21 18 24 25 17 22 23 26 30 31 32 27 28 29 1.8913 1.8634 1.8642 1.7487 1.7447 1.5865 1.8914 1.4959 1.4879 1.4357 1.4179 1.4188 1.527 1.4102 1.0925 1.4093 1.0917 1.4069 1.0947 1.5303 1.1067 1.1035 1.5267 1.1085 1.108 1.0949 1.103 1.103 1.106 1.1039 1.1027 1.1067 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 5 5 6 6 7 4 4 4 4 9 8 8 11 8 8 13 9 9 16 1 1 1 2 2 3 10 10 16 5 5 5 18 18 24 6 6 6 17 17 22 11 11 13 15 15 15 30 30 31 14 14 14 27 27 28 4 4 4 4 4 4 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 6 7 8 7 8 8 14 15 9 10 10 11 12 12 13 19 19 16 20 20 2 3 9 3 9 9 16 21 21 18 24 25 24 25 25 17 22 23 22 23 23 13 26 26 30 31 32 31 32 32 27 28 29 28 29 29 102.1776 113.5887 98.1168 110.5346 108.567 121.6555 116.6213 119.7777 126.4806 114.1721 119.3349 118.0308 123.6142 118.2982 121.5579 118.4181 120.0038 121.979 118.8899 119.1308 105.1761 106.3533 113.0854 109.5943 111.9816 110.3702 119.3 119.8128 120.8858 110.9518 109.551 103.5654 111.217 112.1517 109.12 106.0963 109.3518 109.3655 111.3278 111.6551 108.9806 119.7886 119.4717 120.7395 110.6186 110.4683 110.0456 108.3566 108.672 108.6216 110.7062 110.3389 109.7946 109.1232 108.3067 108.5151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 6 7 8 5 7 8 5 5 6 6 7 7 4 4 4 4 4 4 4 4 10 10 4 4 9 9 8 8 12 12 8 8 8 11 11 11 8 8 19 19 9 9 20 20 10 10 21 21 5 5 5 24 24 24 25 25 25 6 6 6 22 22 22 23 23 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 5 5 5 6 6 6 8 8 8 8 8 8 14 14 14 15 15 15 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 17 14 14 14 15 15 15 9 10 9 10 9 10 18 24 25 17 22 23 11 12 11 12 13 19 13 19 16 20 16 20 1 2 3 1 2 3 16 21 16 21 13 26 13 26 11 26 11 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 -86.2643 32.8003 162.6467 -60.0919 178.7107 42.9027 -165.222 13.4781 88.954 -92.3459 -40.9723 137.7278 -90.1782 32.9976 149.309 176.1813 -63.6493 55.6151 177.6931 0.4847 -0.9466 -178.1549 -178.5613 -0.1946 0.2398 178.6065 1.0209 -179.2084 178.3806 -1.8487 -166.8198 -48.204 74.1841 15.9788 134.5946 -103.0173 0.4382 -179.98 -177.903 1.6788 -0.3585 179.7899 179.8714 0.0198 -0.3833 179.4664 -179.9605 -0.1108 -55.0944 65.8113 -174.6276 -177.3056 -56.3999 63.1612 60.1867 -178.9076 -59.3465 -60.4824 59.4908 179.4249 -179.3582 -59.385 60.5491 58.5893 178.5625 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 317.4486609999999 AuxInfo=1/0/N:17,18,15,14,16,13,11,10,9,8,12,1,2,3,7,6,5,4/E:(1,2)(3,4)(12,13,14)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.1,18.4/rA:32ClClClP4OOO1C3C3C3C3CC3CCC3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s8;s8;s9;s1s2s3s9;s10;s5;s6;s11s13;s15;s14;s10;s11;s13;s15;s15;s14;s14;s16;s18;s18;s18;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.806145 0.000000 2.804705 2.873790 0.000000 5.180625 3.577028 3.477977 0.000000 6.618496 4.991015 5.091444 1.664008 0.000000 5.268457 2.900713 3.954940 1.647801 2.574705 0.000000 5.400142 4.100595 3.027941 1.474564 2.682381 2.591419 0.000000 4.117079 3.320984 3.317360 1.864287 2.710038 2.809905 2.857754 0.000000 2.766127 2.716640 2.727216 2.943063 4.078279 3.519372 3.619613 1.405750 0.000000 5.182172 4.594758 4.605941 2.705913 2.706304 3.755344 3.771082 1.395212 2.435059 0.000000 2.919184 3.746244 3.786748 4.201169 5.068027 4.807703 4.913685 2.408730 1.406378 2.777164 0.000000 1.786450 1.769256 1.753557 3.402927 4.887775 3.574412 3.700876 2.579383 1.514467 3.850416 2.505527 0.000000 5.268594 5.273485 5.306177 4.053599 4.067589 4.992857 5.035975 2.430469 2.830969 1.400350 2.420513 4.343916 0.000000 7.820645 6.058412 5.948185 2.649584 1.455247 3.356418 3.076334 4.070710 5.403931 4.080401 6.456523 6.049599 5.413633 0.000000 5.696999 3.278477 5.025911 2.653110 2.957626 1.457813 3.913636 3.187974 3.874427 3.797395 4.904811 4.178800 4.856549 3.889528 0.000000 4.301583 4.917644 4.962325 4.641041 5.068650 5.419120 5.500151 2.791121 2.446102 2.407240 1.399867 3.810069 1.392279 6.464477 5.324504 0.000000 6.310032 3.598283 5.778592 3.898669 4.290355 2.333128 4.908594 4.574965 5.027392 5.293304 6.061687 4.971948 6.291264 4.939538 1.517857 6.623733 0.000000 8.185088 6.796291 6.018253 3.259057 2.456742 4.376011 3.083977 4.567918 5.835993 4.547845 6.844515 6.463419 5.800595 1.515917 5.170633 6.833122 6.263703 0.000000 6.208230 5.331699 5.333422 2.771301 2.108731 3.878722 3.846453 2.184279 3.442369 1.101300 3.878083 4.759691 2.145335 3.342883 3.881695 3.391441 5.394893 3.841467 0.000000 2.414175 3.990436 4.038228 5.125051 6.112042 5.596990 5.719208 3.419219 2.192078 3.867884 1.092076 2.731942 3.384166 7.488134 5.694236 2.125693 6.700381 7.853098 4.968209 0.000000 6.307962 6.319567 6.354144 4.862305 4.552011 5.829237 5.855358 3.416008 3.920028 2.164263 3.411810 5.432936 1.089083 5.790668 5.578806 2.161242 7.022930 6.136811 2.459473 4.279500 0.000000 4.992952 2.868023 4.815094 2.928542 3.383243 2.099058 4.261619 2.759656 3.196577 3.343279 4.038559 3.638155 4.170382 4.573083 1.107512 4.461920 2.186542 5.745219 3.682256 4.776229 4.940434 0.000000 6.587283 4.326867 5.790672 2.863059 2.501116 2.104640 4.194645 3.493098 4.456349 3.727872 5.388926 5.019229 4.819711 3.317753 1.106893 5.546294 2.190383 4.730383 3.511196 6.285428 5.362364 1.821498 0.000000 7.919677 5.878785 5.964374 2.821555 2.107861 3.045546 3.107373 4.511349 5.732812 4.788808 6.915217 6.134420 6.167357 1.106478 3.684011 7.101402 4.441618 2.194470 4.193820 7.891721 6.648643 4.561097 3.233595 0.000000 8.592867 6.794850 6.919368 3.508801 1.985029 4.058657 4.141805 4.674201 6.056703 4.404399 6.980698 6.846951 5.625751 1.109737 4.238535 6.803916 5.260997 2.189526 3.490330 8.045250 5.821817 4.903928 3.415910 1.808234 0.000000 4.817993 5.785365 5.838123 5.730970 6.096106 6.479775 6.565621 3.882053 3.426884 3.402103 2.156978 4.662484 2.159408 7.481185 6.301375 1.091025 7.554525 7.817158 4.294252 2.424723 2.498633 5.380623 6.503928 8.154228 7.759113 0.000000 8.163981 7.081282 6.151313 3.536306 2.649729 4.884863 3.476382 4.426742 5.697673 4.144410 6.527915 6.519278 5.246260 2.176126 5.575004 6.341663 6.826739 1.097280 3.386519 7.551305 5.459123 5.973117 5.103719 3.107456 2.585630 7.253277 0.000000 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4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74385 1.22398 0.97488 1.01010 1.09107 0.89445 1.78186 1.80286 1.80354 0.22918 0.22695 0.22698 0.65609 0.92876 0.93672 0.44856 0.93356 0.93713 0.74386 1.22397 0.97488 1.01019 1.09352 0.89813 1.80193 1.79045 1.79577 0.22673 0.22829 0.22748 0.91997 0.76766 0.83926 0.85772 0.66950 0.74091 0.74387 1.22396 0.97500 1.01012 1.09758 0.89892 1.80205 1.80280 1.78308 0.22656 0.22664 0.22890 0.92349 0.93201 0.67418 0.84673 0.90145 0.46211 0.74220 1.22736 0.95349 1.02658 1.02459 0.18382 1.83136 1.82940 1.83460 0.16467 0.16557 0.16406 0.59255 0.56137 0.61026 0.33665 0.29994 0.09942 1.13229 0.85947 0.92475 0.95384 0.99212 1.23659 1.22847 0.25688 0.48760 0.48944 1.13233 0.85939 0.92860 0.97016 1.31285 1.14138 0.99446 0.50912 0.40485 0.22710 1.13251 0.85915 0.95417 1.00579 1.19943 1.17795 1.02744 0.46244 0.44939 0.32109 1.17428 0.81384 0.72934 0.61736 0.90078 0.90859 0.82743 0.04302 0.08593 0.21570 1.17434 0.81383 0.75407 0.33318 0.92316 0.85981 0.81992 -0.20581 -0.23493 0.11401 1.17437 0.81397 0.75690 0.54206 0.97590 0.88528 0.76217 0.17458 -0.05118 0.18384 1.17437 0.81397 0.75460 0.54795 0.95472 0.89455 0.77474 0.18867 0.04174 0.20163 1.17448 0.81366 0.68397 1.21893 0.80193 0.89862 0.83409 0.27036 0.22704 0.19819 1.17439 0.81406 0.75653 0.53156 0.92507 0.91860 0.77477 -0.03189 0.16325 0.21905 1.17443 0.81421 0.75102 0.58402 0.69272 0.96963 0.91878 0.06223 0.16095 0.11421 1.17441 0.81421 0.74844 0.60296 0.97461 0.94183 0.67215 0.18423 0.10697 0.01139 1.17440 0.81407 0.75837 0.52907 0.94090 0.90494 0.77242 0.04971 0.07866 0.20679 1.17421 0.81431 0.72747 0.67585 0.93640 0.86745 0.92281 0.23533 0.12522 0.19757 1.17419 0.81438 0.72640 0.67695 0.93390 0.92248 0.88015 0.21374 0.20178 0.13268 0.50508 0.18283 0.51086 0.22701 0.51759 0.23524 0.51399 0.26813 0.51370 0.25380 0.51442 0.26172 0.51373 0.26834 0.51691 0.24034 0.51057 0.26646 0.50279 0.21265 0.51108 0.27279 0.51039 0.25791 0.50933 0.25539 0.51239 0.28013 -0.9001 -3.8047 -4.1962 5.7353 -121.3194 -129.7359 -137.2624 -2.9764 1.0956 -1.9545 8.1199 -0.2966 -7.8232 -2.9764 1.0956 -1.9545 -95.6733 -110.2413 -34.6861 -13.5011 -53.4291 -12.3823 -20.6197 -23.3194 -28.2398 13.7882 -3801.6296 -2049.6848 -1366.8190 -218.0787 -113.4311 -222.3913 52.3643 -28.9534 -11.7540 -1020.9483 -924.3214 -567.9035 3.0230 -36.9865 -62.0051 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 317.4486609999999 AuxInfo=1/0/N:17,18,15,14,16,13,11,10,9,8,12,1,2,3,7,6,5,4/E:(1,2)(3,4)(12,13,14)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.1,18.4/rA:32ClClClP4OOO1C3C3C3C3CC3CCC3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s8;s8;s9;s1s2s3s9;s10;s5;s6;s11s13;s15;s14;s10;s11;s13;s15;s15;s14;s14;s16;s18;s18;s18;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.982322 0.000000 3.006255 3.045838 0.000000 5.271784 3.254221 3.810931 0.000000 6.774645 4.978510 5.195943 1.748726 0.000000 5.768502 3.204133 4.974471 1.744742 2.718341 0.000000 5.389413 3.318189 3.234807 1.586544 2.792068 2.739197 0.000000 4.229857 3.282896 3.488514 1.891436 2.751288 2.953511 3.040461 0.000000 2.858942 2.816729 2.790821 2.977880 4.140782 3.859040 3.688083 1.435693 0.000000 5.290010 4.627777 4.721496 2.790059 2.776250 3.708153 4.123543 1.417928 2.463001 0.000000 3.009854 3.996282 3.702992 4.254530 5.131420 5.085580 5.050300 2.447182 1.418793 2.797233 0.000000 1.891292 1.863360 1.864185 3.414718 4.947639 4.129889 3.547078 2.611570 1.527011 3.891290 2.529595 0.000000 5.368067 5.422325 5.315771 4.141867 4.139247 4.979838 5.386124 2.468225 2.859772 1.410193 2.436357 4.384734 0.000000 7.961115 5.931576 6.027035 2.764075 1.495902 3.488215 3.155948 4.158117 5.479913 4.246130 6.543834 6.081876 5.575536 0.000000 6.262500 4.027184 6.011338 2.799345 3.244284 1.487862 4.117554 3.318624 4.247371 3.620199 5.186558 4.835811 4.697162 4.184131 0.000000 4.389956 5.160716 4.887885 4.723452 5.144854 5.555922 5.765205 2.840882 2.473294 2.431048 1.409341 3.846694 1.406926 6.596589 5.384621 0.000000 7.143789 4.687442 7.110492 4.073424 4.549436 2.409140 5.128080 4.768202 5.535952 5.130684 6.474475 5.885503 6.134641 5.197227 1.526658 6.743548 0.000000 8.292314 6.569003 5.942933 3.534176 2.493303 4.685858 3.418277 4.734821 5.910433 4.852521 6.916767 6.430237 6.063023 1.530271 5.545311 6.994650 6.634682 0.000000 6.292558 5.271044 5.450626 2.818106 2.147697 3.646716 4.217119 2.162986 3.445322 1.092501 3.889369 4.769324 2.173251 3.531844 3.476406 3.422969 4.966250 4.252897 0.000000 2.442837 4.263630 3.828223 5.140710 6.154554 5.909114 5.756583 3.436769 2.168291 3.888912 1.091720 2.698516 3.420149 7.535731 6.049979 2.162428 7.235500 7.848492 4.981001 0.000000 6.410608 6.473939 6.357670 4.956950 4.620577 5.728201 6.256730 3.453766 3.954408 2.173022 3.435185 5.479390 1.094704 5.972905 5.275147 2.181523 6.671378 6.453800 2.500917 4.331906 0.000000 5.542514 3.712338 5.732792 3.064089 3.708888 2.129664 4.453141 2.927308 3.614679 3.202456 4.370949 4.313710 4.047317 4.894502 1.108474 4.563980 2.188690 6.133030 3.344991 5.183211 4.680166 0.000000 6.999857 4.932192 6.529452 3.001009 2.802112 2.129492 4.430888 3.504812 4.668152 3.414490 5.500355 5.489158 4.504027 3.694023 1.108013 5.443626 2.192444 5.116457 2.959252 6.466331 4.891130 1.804258 0.000000 7.986744 5.647177 6.068450 2.796162 2.137880 3.130297 2.912671 4.512007 5.741243 4.860836 6.943131 6.111233 6.251458 1.106702 4.024968 7.169333 4.791704 2.189136 4.261827 7.881272 6.752164 4.873817 3.735472 0.000000 8.797554 6.773137 7.030956 3.594727 2.056648 4.039656 4.212317 4.799529 6.197261 4.606843 7.151102 6.946758 5.853673 1.103497 4.400402 7.019745 5.316012 2.198381 3.701265 8.191231 6.070284 5.163074 3.674065 1.800701 0.000000 4.894103 6.078934 5.707747 5.817811 6.175252 6.613411 6.837675 3.935609 3.455151 3.430792 2.168715 4.698201 2.180113 7.616928 6.348281 1.094872 7.656680 7.969613 4.338706 2.479465 2.528498 5.469544 6.382434 8.230509 7.989489 0.000000 8.438275 7.036756 6.156859 3.959470 2.719618 5.261553 4.065434 4.753458 5.925239 4.609868 6.744703 6.635329 5.656243 2.180551 5.950602 6.643296 7.171200 1.103873 3.975573 7.694283 5.916857 6.409055 5.413760 3.105842 2.553699 7.538131 0.000000 7.635239 5.990490 5.085306 3.279695 2.798559 4.606506 2.731532 4.503614 5.492598 4.900250 6.571980 5.800348 6.106728 2.175037 5.681295 6.846725 6.784777 1.102731 4.529855 7.413435 6.650327 6.189949 5.454747 2.511522 3.107097 7.839333 1.797807 0.000000 9.303172 7.458486 6.860074 4.493564 3.447639 5.459472 4.225554 5.815522 6.989273 5.925890 8.019538 7.435791 7.134923 2.171103 6.325212 8.095102 7.268834 1.106741 5.263657 8.943718 7.473874 7.018142 5.862088 2.548414 2.536035 9.063168 1.791897 1.793321 0.000000 7.935675 5.284183 7.565791 4.309772 4.584638 2.659480 5.188152 5.356754 6.253555 5.718854 7.293022 6.548382 6.843678 4.911002 2.175623 7.558462 1.103024 6.376645 5.395611 8.095723 7.345967 3.104519 2.533563 4.356022 4.955008 8.514124 7.018059 6.593342 6.863003 0.000000 6.688572 4.167524 6.883162 4.342384 5.175654 2.648886 5.193046 4.993176 5.510445 5.590971 6.485248 5.598085 6.551561 5.851037 2.173714 6.953478 1.103016 7.200639 5.610299 7.115914 7.206913 2.531584 3.105523 5.346319 6.125114 7.856349 7.795647 7.196244 7.854942 1.788750 0.000000 7.728491 5.513995 7.962330 4.939750 5.235210 3.386428 6.125430 5.371767 6.116156 5.513824 6.874345 6.604946 6.348243 5.942503 2.170584 6.984754 1.106000 7.418446 5.321436 7.627369 6.753308 2.534130 2.544915 5.647056 5.905879 7.802858 7.861883 7.661702 8.054290 1.794723 1.794149 0.000000 0.3701868 0.2102273 0.2067689 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= 232 232 232 232 232 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11628 NPrTT= 55694 LenC2= 10047 LenP2D= 29932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.69D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 232 232 233 233 233 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2372.86509547757 -2371.29200382880 1.573091648768 -2372.97502627445 -1.683022445644 -2373.36017741711 -0.385151142656 -2373.36916332557 -0.008985908462 -2373.41171937960 -0.042556054032 -2373.41288880343 -0.001169423834 -2373.41328655481 -0.000397751380 -2373.41341215120 -0.000125596383 -2373.41342084319 -0.000008691990 -2373.41342416377 -0.000003320582 -2373.41368834307 -0.000264179305 -2373.41368850037 -0.000000157293 -2373.41368875384 -0.000000253472 -2373.41368989364 -0.000001139808 -2373.41368996146 -0.000000067816 -2373.41368996253 -0.000000001070 -2373.41368996287 -0.000000000334 -2373.41368996290 -0.000000000034 -2373.41368996289 0.000000000012 -2373.41368996 20 2.367029818025e+03 -9.799524097062e+03 2.966413464140e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194294 IEndB= 194294 NGot= 402653184 MDV= 402533371 LenX= 402533371 LenY= 402475330 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.54117915e-01 -1.49688372e+00 -1.65091909e+00 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 17 17 17 15 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.052444033 -0.001233278 -0.001273021 -0.016107528 0.036372505 -0.031179870 -0.021595533 0.002773139 0.048688879 0.049393289 -0.029552032 -0.072381410 -0.007291566 -0.018584055 -0.012913889 -0.009593000 0.027234571 -0.009432943 -0.017864766 0.027472905 0.120712259 -0.022550454 0.003031797 0.002083017 0.015939097 0.001001850 0.000946215 -0.006039152 -0.021292793 -0.008441461 0.008901334 -0.005373758 -0.002356470 -0.001721164 -0.020776887 -0.009325742 -0.002725478 -0.007036777 -0.002716420 -0.019902237 -0.007816690 -0.009671375 -0.001926052 0.010811865 -0.011922528 0.007713461 -0.005787467 -0.002870486 0.000497731 0.005727842 -0.003648544 0.000338256 0.001487860 0.015690380 0.005207209 0.006569633 0.002175984 -0.002189459 0.004166128 0.001859106 -0.001262289 -0.003466685 -0.001389316 -0.001271910 -0.001153026 -0.002739085 0.002282431 -0.000864296 -0.001530267 -0.001091368 0.000544918 0.001254833 -0.004392487 0.004041920 0.005383314 0.002379332 -0.001508716 -0.000755951 0.000722444 -0.005042300 -0.003371593 -0.000187778 0.000992705 -0.003671548 -0.007398591 -0.000361091 -0.000868558 -0.004208449 -0.001304981 0.000716197 0.003166639 -0.000479674 0.000294622 0.000334005 -0.000595134 -0.007344330 0.120712259 0.019761543 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2373.46261799997 -2373.46267061504 -0.000052615071 -2373.46266771309 0.000002901953 -2373.46267165878 -0.000003945695 -2373.46258637253 0.000085286254 -2373.46258722504 -0.000000852515 -2373.46258638634 0.000000838701 -2373.46258750114 -0.000001114799 -2373.46258756782 -0.000000066680 -2373.46258757141 -0.000000003585 -2373.46258757149 -0.000000000085 -2373.46258757150 -0.000000000002 -2373.46258757157 -0.000000000074 -2373.46258757 13 2.365285229909e+03 -9.643236511285e+03 2.889511403606e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194294 IEndB= 194294 NGot= 402653184 MDV= 402533371 LenX= 402533371 LenY= 402475330 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.722715 -100.721652 -100.716689 -76.493137 -18.786517 -18.783122 -18.737566 -10.087167 -9.975315 -9.963874 -9.957836 -9.956339 -9.941412 -9.941067 -9.940227 -9.939324 -9.893879 -9.885228 -9.201614 -9.200501 -9.195341 -7.028138 -7.027167 -7.022238 -7.013364 -7.013183 -7.012194 -7.011927 -7.006913 -7.006757 -6.463415 -4.680451 -4.679654 -4.678263 -0.958334 -0.920176 -0.873147 -0.862329 -0.810729 -0.762706 -0.759254 -0.723015 -0.719050 -0.692392 -0.682294 -0.623185 -0.596050 -0.575374 -0.564985 -0.547236 -0.522808 -0.489089 -0.461664 -0.451808 -0.449286 -0.433170 -0.430223 -0.425748 -0.419703 -0.405468 -0.401605 -0.383188 -0.369971 -0.365604 -0.359307 -0.354215 -0.344304 -0.340792 -0.334296 -0.325992 -0.319418 -0.309094 -0.303899 -0.296552 -0.292806 -0.287901 -0.282199 -0.274566 -0.264505 -0.262471 -0.255039 -0.251250 -0.239816 -0.231856 -0.226742 -0.103300 -0.092226 -0.077385 -0.058515 -0.036249 -0.015253 0.004891 0.035566 0.050058 0.082051 0.084568 0.092555 0.094642 0.103668 0.105126 0.117471 0.121105 0.126601 0.138523 0.140339 0.154624 0.166761 0.168310 0.169289 0.172975 0.182175 0.189126 0.191106 0.200868 0.206198 0.213824 0.232568 0.239693 0.246926 0.253031 0.268160 0.271816 0.274604 0.281247 0.284596 0.296468 0.299310 0.307901 0.310375 0.329386 0.330890 0.337653 0.343792 0.352608 0.359128 0.365060 0.374216 0.381436 0.392335 0.399833 0.407159 0.422709 0.426325 0.429633 0.438232 0.447284 0.488301 0.495307 0.535292 0.549920 0.558363 0.574650 0.585464 0.593011 0.606954 0.612362 0.621963 0.638429 0.657379 0.658901 0.679782 0.692602 0.714511 0.720418 0.740199 0.742561 0.763965 0.788026 0.798187 0.806923 0.819315 0.838659 0.866888 0.871003 0.883792 0.893918 0.902954 0.920409 0.926264 0.953632 0.968202 0.974333 0.986056 0.994252 1.004547 1.010197 1.025317 1.067485 1.074232 1.077433 1.080854 1.089882 1.097830 1.108833 1.136487 1.140967 1.153204 1.183759 1.253037 1.277547 1.297683 1.329648 1.471570 1.552569 1.589967 1.772955 4.701704 4.760931 4.802636 5.858424 5.869725 5.879832 5.896803 5.899041 5.908095 5.913221 5.921796 5.944397 6.320658 8.660860 8.722121 8.743625 22.279128 22.466904 22.476721 22.490432 22.543696 22.559192 22.620880 22.622391 22.640774 22.661523 22.751640 41.460547 41.498548 41.564496 166.692989 217.545095 217.602324 217.628367 137.016831 137.016791 137.016862 106.132981 29.117920 29.117558 29.118409 15.962287 15.955477 15.954496 15.960312 15.960741 15.954130 15.954860 15.955204 15.954106 15.956548 15.956788 21.398053 21.398091 21.398349 20.478417 20.478198 20.478108 20.497404 20.497941 20.497537 20.498230 20.498267 20.498377 15.607816 14.673502 14.672369 14.674906 2.471350 2.647468 2.737412 2.171024 1.669873 3.105672 3.137295 1.783605 1.743753 1.582561 1.571340 1.952607 1.847318 1.565158 1.544023 1.757287 1.815570 1.426091 1.577245 1.604006 1.558292 1.462553 1.828592 1.126252 1.258656 1.874061 1.445427 1.603377 1.429279 1.460327 1.297294 1.457220 1.247351 1.293240 1.731329 1.183320 1.490288 2.113323 1.982085 2.080095 2.208888 2.146270 2.110852 2.412091 1.791016 2.242641 1.775922 2.057889 2.325283 2.278465 2.352416 1.793008 2.998167 1.560493 2.561782 3.264185 2.235356 2.553710 2.286392 2.041251 1.850350 1.328627 1.614172 1.862864 1.384237 1.395494 1.260959 1.281721 1.360242 1.522169 1.768972 1.431732 1.001364 1.177223 1.194570 1.354786 1.111466 1.283661 1.096849 1.260245 1.197350 1.355955 1.405300 1.316039 1.367575 1.304949 1.520095 1.469038 1.385668 1.480343 1.501971 1.528451 1.577564 1.815547 1.889073 1.563856 2.179171 1.933772 1.541083 2.206864 2.142163 1.791787 1.896380 1.755106 2.363411 1.874827 2.127688 2.325227 1.943518 2.325591 2.312183 2.279299 2.271913 2.140552 2.295378 2.615425 2.668606 2.604383 3.212385 2.334160 2.688481 2.420161 2.576844 2.734365 2.656763 2.793785 2.686420 2.914782 2.984046 2.816092 2.998607 3.036910 2.776299 2.852531 2.698247 2.916991 2.706497 2.979101 3.028016 3.011597 2.986129 2.963041 2.978452 3.067853 3.016849 3.102192 3.035707 3.210987 3.234190 3.140785 3.053109 3.388274 2.859143 3.031425 2.897344 2.680064 2.707184 2.708987 2.850819 2.878518 3.192596 2.790320 2.853942 2.912557 2.814353 2.909263 2.877477 2.915722 3.028501 4.861255 4.912210 5.348962 11.462576 11.526523 11.511488 16.522811 16.527421 16.563369 16.521265 16.556412 16.572702 16.526802 16.535657 16.615632 25.368926 34.790125 34.788816 34.800692 57.408464 57.401967 57.402325 57.405117 57.406079 57.399771 57.381130 57.382139 57.395650 57.398799 57.383150 105.849349 105.849297 105.842874 431.531496 561.757987 561.822451 561.850230 2.365285229909D+03 PT9100.800S 2017-11-14T12:56:25.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl Cl P O O O C C C C C C C C C C C H H H H H H H H H H H H H H 0.149473 0.189784 0.240559 1.352133 -0.561446 -0.480245 -0.589361 -0.316279 0.648424 -0.217882 -0.346943 -1.121271 -0.245392 -0.242201 -0.231205 -0.229324 -0.676620 -0.676640 0.312099 0.262133 0.247175 0.217880 0.232504 0.223861 0.217931 0.242743 0.222962 0.284567 0.216126 0.231693 0.235277 0.207484 0.00000 -18.78312 -18.73757 -10.08717 -9.97532 -9.96387 -9.95784 -9.95634 -9.94141 -9.94107 -9.94023 -9.93932 -9.89388 -9.88523 -9.20161 -9.20050 -9.19534 -7.02814 -7.02717 -7.02224 -7.01336 -7.01318 -7.01219 -7.01193 -7.00691 -7.00676 -6.46341 -4.68045 -4.67965 -4.67826 -0.95833 -0.92018 -0.87315 -0.86233 -0.81073 -0.76271 -0.75925 -0.72301 -0.71905 -0.69239 -0.68229 -0.62319 -0.59605 -0.57537 -0.56499 -0.54724 -0.52281 -0.48909 -0.46166 -0.45181 -0.44929 -0.43317 -0.43022 -0.42575 -0.41970 -0.40547 -0.40160 -0.38319 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0.00247 0.00598 -0.00175 0.00101 0.00119 0.00103 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74387 1.22396 0.97505 1.01060 1.09452 0.90755 1.78084 1.80254 1.80324 0.22967 0.22733 0.22720 0.63740 0.92044 0.93066 0.51044 0.95042 0.94943 0.74389 1.22394 0.97529 1.01034 1.09972 0.90955 1.79959 1.78572 1.80099 0.22726 0.22905 0.22713 0.88621 0.70227 0.90465 0.84449 0.61103 0.88037 0.74389 1.22394 0.97520 1.01060 1.09922 0.91034 1.80203 1.80241 1.78182 0.22703 0.22717 0.22954 0.91799 0.92115 0.65062 0.89483 0.92141 0.52953 0.74227 1.22726 0.95492 1.02568 1.03211 0.29617 1.82954 1.82776 1.83133 0.16546 0.16596 0.16425 0.55905 0.53524 0.58445 0.36238 0.27709 0.14621 1.13243 0.85939 0.93460 0.95741 0.98012 1.17918 1.23849 0.29135 0.47386 0.50772 1.13248 0.85930 0.94025 0.96992 1.30081 1.12216 0.96186 0.51289 0.43562 0.24042 1.13273 0.85901 0.96736 1.01424 1.19240 1.15667 0.96211 0.48181 0.45781 0.35527 1.17438 0.81389 0.72996 0.66334 0.87629 0.87329 0.83868 0.04407 0.12367 0.19595 1.17440 0.81388 0.75472 0.38265 0.90887 0.85019 0.81666 -0.20796 -0.15981 0.04103 1.17440 0.81401 0.75903 0.54321 0.97425 0.84909 0.78568 0.16431 -0.00582 0.12835 1.17439 0.81399 0.75612 0.55332 0.94851 0.86085 0.80143 0.17811 0.06638 0.16617 1.17484 0.81365 0.69510 1.20321 0.74152 0.82816 0.80462 0.24384 0.17859 0.18654 1.17442 0.81409 0.75629 0.54536 0.91424 0.88325 0.80681 -0.02627 0.17038 0.21122 1.17448 0.81424 0.75168 0.59362 0.69560 0.96297 0.90129 0.06907 0.15645 0.11472 1.17445 0.81425 0.74929 0.60286 0.96428 0.93185 0.67466 0.17389 0.11726 0.01395 1.17442 0.81410 0.75848 0.53879 0.93207 0.87492 0.79724 0.05068 0.11696 0.16757 1.17423 0.81434 0.72665 0.68223 0.93365 0.87761 0.90457 0.23180 0.13959 0.17855 1.17424 0.81440 0.72847 0.67291 0.92747 0.91401 0.87609 0.21429 0.19360 0.13247 0.50809 0.17677 0.51011 0.22884 0.51406 0.24003 0.51481 0.26902 0.51435 0.26945 0.51319 0.25619 0.51582 0.26505 0.51405 0.24224 0.50891 0.27052 0.50588 0.23004 0.50686 0.28493 0.50841 0.25963 0.50800 0.25618 0.50708 0.28834 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl Cl P O O O C C C C C C C C C C C H H H H H H H H H H H H H H 0.074837 0.138527 0.131305 1.272873 -0.554532 -0.475707 -0.579405 -0.333511 0.625364 -0.186490 -0.319282 -0.870075 -0.249788 -0.234116 -0.216738 -0.225240 -0.663231 -0.647949 0.315144 0.261049 0.245910 0.216175 0.216199 0.230615 0.219130 0.243708 0.220575 0.264080 0.208205 0.231961 0.235823 0.204584 0.00000 -1.54782635e-01 -1.66451166e+00 -1.97702162e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3934 -4.2308 -5.0251 6.5807 -122.1636 -132.0605 -134.6801 -3.0189 0.1432 -2.5957 7.4711 -2.4257 -5.0454 -3.0189 0.1432 -2.5957 -109.9264 -86.3873 -112.5345 -10.0626 -49.4756 -34.0373 -33.2119 -27.1122 -57.7794 13.2449 -3973.9230 -1875.9631 -1946.8372 -112.0755 -330.1009 -102.3046 26.9266 -229.3294 -59.9061 -1020.6136 -1056.4358 -629.9454 -12.9751 -105.2951 -30.4695 0 -2373.4625876 2.883E-9 2.463E-5 5.5545877,-1.8034753,-3.7511123,-2.2445013,0.1064415,-1.9298341 C01 [X(C11H14Cl3O3P1)] -0.1547826 -1.6645117 -1.9770216 @ -0.000005535 -0.000003004 -0.000009264 0.000024406 -0.000052718 0.000026408 -0.000003788 -0.000006558 0.000058751 0.000003521 -0.000004641 -0.000028221 0.000027803 -0.000004534 -0.000029779 0.000000265 0.000001782 0.000047284 0.000000792 -0.000003420 0.000018220 0.000051805 -0.000023737 -0.000011834 -0.000033398 0.000069586 0.000060869 -0.000026427 0.000036468 0.000005067 0.000003944 -0.000032092 -0.000018466 -0.000022790 0.000029102 -0.000121342 -0.000008283 -0.000011635 -0.000008854 -0.000050129 0.000009510 0.000055808 0.000001942 -0.000012320 -0.000042554 0.000014705 0.000021459 0.000008147 0.000003136 -0.000018270 0.000007520 0.000019548 0.000006780 -0.000038671 0.000006059 -0.000010119 -0.000006573 0.000005373 -0.000001921 -0.000003497 0.000003802 0.000004761 -0.000009093 -0.000002934 0.000009114 0.000005956 -0.000002133 0.000008554 0.000009185 0.000005136 -0.000009506 0.000000635 -0.000000307 -0.000008990 -0.000004070 -0.000000867 0.000001258 -0.000007547 -0.000004030 -0.000006070 0.000008257 -0.000000166 -0.000017367 0.000007670 0.000001268 0.000002106 0.000002859 -0.000004245 0.000007762 0.000005392 -0.000002824 0.000007977 0.000005171 -0.000005650 0.000010684 0.000006564 317.4486609999999 AuxInfo=1/0/N:17,18,15,14,16,13,11,10,9,8,12,1,2,3,7,6,5,4/E:(1,2)(3,4)(12,13,14)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.1,18.4/rA:32ClClClP4OOO1C3C3C3C3CC3CCC3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s8;s8;s9;s1s2s3s9;s10;s5;s6;s11s13;s15;s14;s10;s11;s13;s15;s15;s14;s14;s16;s18;s18;s18;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000206741 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H14Cl3O3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 317.4486609999999 0 1 AuxInfo=1/0/N:17,18,15,14,16,13,11,10,9,8,12,1,2,3,7,6,5,4/E:(1,2)(3,4)(12,13,14)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.1,18.4/rA:32ClClClP4OOO1C3C3C3C3CC3CCC3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s8;s8;s9;s1s2s3s9;s10;s5;s6;s11s13;s15;s14;s10;s11;s13;s15;s15;s14;s14;s16;s18;s18;s18;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26276.inp" -scrdir="/scratch/" chk=000206741-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000206741 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 35 35 35 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000266 0.000063 0.063528 0.022146 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.764330e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2014.9773105891 240 536 240 85 85 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 317.4486609999999 AuxInfo=1/0/N:17,18,15,14,16,13,11,10,9,8,12,1,2,3,7,6,5,4/E:(1,2)(3,4)(12,13,14)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.1,18.4/rA:32ClClClP4OOO1C3C3C3C3CC3CCC3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s8;s8;s9;s1s2s3s9;s10;s5;s6;s11s13;s15;s14;s10;s11;s13;s15;s15;s14;s14;s16;s18;s18;s18;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.982323 0.000000 3.006255 3.045838 0.000000 5.271784 3.254221 3.810931 0.000000 6.774645 4.978510 5.195943 1.748726 0.000000 5.768502 3.204133 4.974471 1.744742 2.718340 0.000000 5.389413 3.318189 3.234807 1.586545 2.792068 2.739197 0.000000 4.229857 3.282896 3.488514 1.891435 2.751288 2.953511 3.040461 0.000000 2.858942 2.816729 2.790820 2.977880 4.140782 3.859040 3.688083 1.435693 0.000000 5.290010 4.627777 4.721496 2.790058 2.776250 3.708153 4.123543 1.417928 2.463001 0.000000 3.009854 3.996282 3.702992 4.254529 5.131420 5.085580 5.050300 2.447183 1.418793 2.797234 0.000000 1.891292 1.863360 1.864185 3.414718 4.947639 4.129889 3.547078 2.611570 1.527010 3.891290 2.529595 0.000000 5.368067 5.422325 5.315770 4.141866 4.139248 4.979839 5.386124 2.468226 2.859772 1.410194 2.436357 4.384734 0.000000 7.961114 5.931576 6.027035 2.764075 1.495902 3.488214 3.155948 4.158117 5.479914 4.246130 6.543834 6.081876 5.575536 0.000000 6.262500 4.027184 6.011338 2.799345 3.244283 1.487863 4.117555 3.318624 4.247371 3.620198 5.186558 4.835811 4.697161 4.184131 0.000000 4.389956 5.160716 4.887885 4.723452 5.144854 5.555923 5.765205 2.840883 2.473295 2.431049 1.409341 3.846695 1.406926 6.596589 5.384621 0.000000 7.143789 4.687442 7.110492 4.073424 4.549435 2.409141 5.128081 4.768202 5.535952 5.130683 6.474475 5.885502 6.134640 5.197227 1.526659 6.743548 0.000000 8.292314 6.569003 5.942934 3.534176 2.493303 4.685857 3.418277 4.734821 5.910434 4.852521 6.916767 6.430236 6.063024 1.530270 5.545311 6.994650 6.634682 0.000000 6.292557 5.271043 5.450626 2.818105 2.147696 3.646715 4.217119 2.162985 3.445322 1.092501 3.889369 4.769323 2.173252 3.531844 3.476405 3.422970 4.966249 4.252896 0.000000 2.442837 4.263631 3.828222 5.140710 6.154555 5.909115 5.756584 3.436770 2.168291 3.888912 1.091721 2.698517 3.420150 7.535732 6.049979 2.162428 7.235500 7.848492 4.981001 0.000000 6.410608 6.473940 6.357670 4.956950 4.620577 5.728201 6.256730 3.453766 3.954408 2.173023 3.435185 5.479390 1.094705 5.972905 5.275147 2.181523 6.671377 6.453800 2.500917 4.331907 0.000000 5.542515 3.712338 5.732792 3.064089 3.708888 2.129665 4.453142 2.927308 3.614680 3.202456 4.370949 4.313710 4.047317 4.894502 1.108473 4.563981 2.188689 6.133030 3.344991 5.183212 4.680167 0.000000 6.999856 4.932192 6.529452 3.001008 2.802112 2.129492 4.430888 3.504811 4.668152 3.414489 5.500354 5.489157 4.504027 3.694023 1.108012 5.443626 2.192443 5.116458 2.959252 6.466331 4.891129 1.804257 0.000000 7.986743 5.647177 6.068450 2.796162 2.137880 3.130297 2.912671 4.512006 5.741243 4.860836 6.943131 6.111232 6.251459 1.106702 4.024968 7.169333 4.791704 2.189136 4.261826 7.881272 6.752164 4.873817 3.735473 0.000000 8.797554 6.773137 7.030956 3.594727 2.056648 4.039656 4.212317 4.799528 6.197261 4.606842 7.151101 6.946758 5.853673 1.103497 4.400402 7.019745 5.316012 2.198381 3.701264 8.191231 6.070284 5.163074 3.674065 1.800702 0.000000 4.894102 6.078934 5.707747 5.817810 6.175252 6.613411 6.837675 3.935610 3.455152 3.430793 2.168715 4.698202 2.180114 7.616929 6.348281 1.094872 7.656680 7.969613 4.338707 2.479465 2.528498 5.469545 6.382434 8.230510 7.989489 0.000000 8.438276 7.036757 6.156859 3.959470 2.719618 5.261553 4.065434 4.753458 5.925240 4.609869 6.744703 6.635329 5.656243 2.180551 5.950602 6.643297 7.171200 1.103873 3.975573 7.694284 5.916858 6.409055 5.413760 3.105842 2.553698 7.538132 0.000000 7.635239 5.990490 5.085307 3.279696 2.798560 4.606506 2.731532 4.503614 5.492598 4.900250 6.571981 5.800348 6.106728 2.175037 5.681296 6.846726 6.784778 1.102730 4.529855 7.413436 6.650327 6.189950 5.454748 2.511522 3.107097 7.839334 1.797808 0.000000 9.303172 7.458486 6.860074 4.493564 3.447639 5.459471 4.225554 5.815521 6.989274 5.925890 8.019538 7.435791 7.134923 2.171103 6.325212 8.095103 7.268833 1.106742 5.263656 8.943719 7.473874 7.018142 5.862088 2.548413 2.536035 9.063168 1.791897 1.793322 0.000000 7.935675 5.284183 7.565791 4.309772 4.584638 2.659480 5.188152 5.356754 6.253555 5.718854 7.293022 6.548381 6.843678 4.911003 2.175624 7.558463 1.103024 6.376645 5.395611 8.095723 7.345967 3.104519 2.533562 4.356023 4.955008 8.514125 7.018059 6.593343 6.863003 0.000000 6.688573 4.167524 6.883162 4.342384 5.175653 2.648887 5.193046 4.993176 5.510445 5.590970 6.485247 5.598085 6.551561 5.851037 2.173714 6.953479 1.103016 7.200639 5.610298 7.115914 7.206913 2.531583 3.105523 5.346318 6.125113 7.856350 7.795647 7.196244 7.854942 1.788750 0.000000 7.728491 5.513996 7.962331 4.939750 5.235210 3.386429 6.125431 5.371767 6.116156 5.513823 6.874345 6.604946 6.348243 5.942503 2.170585 6.984755 1.106000 7.418446 5.321436 7.627370 6.753308 2.534130 2.544915 5.647056 5.905879 7.802859 7.861883 7.661703 8.054290 1.794722 1.794149 0.000000 C11H14Cl3O3P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 317.4486609999999 AuxInfo=1/0/N:17,18,15,14,16,13,11,10,9,8,12,1,2,3,7,6,5,4/E:(1,2)(3,4)(12,13,14)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,15.1,18.4/rA:32ClClClP4OOO1C3C3C3C3CC3CCC3CCHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s8;s8;s9;s1s2s3s9;s10;s5;s6;s11s13;s15;s14;s10;s11;s13;s15;s15;s14;s14;s16;s18;s18;s18;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3701868 0.2102273 0.2067689 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= 11628 NPrTT= 55694 LenC2= 10047 LenP2D= 29932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.69D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 232 232 232 233 233 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2372.89956744285 -2371.18627857654 1.713288866305 -2372.71098781628 -1.524709239736 -2373.38214760736 -0.671159791083 -2373.36103227939 0.021115327975 -2373.41039592845 -0.049363649060 -2373.45882533510 -0.048429406650 -2373.46203949686 -0.003214161764 -2373.46224506662 -0.000205569756 -2373.46231738587 -0.000072319250 -2373.46232159765 -0.000004211782 -2373.46259875874 -0.000277161094 -2373.46259978750 -0.000001028759 -2373.46259921357 0.000000573932 -2373.46260018823 -0.000000974659 -2373.46260021717 -0.000000028942 -2373.46260021970 -0.000000002526 -2373.46260022022 -0.000000000528 -2373.46260022024 -0.000000000016 -2373.46260022034 -0.000000000104 -2373.46260022 20 2.365285302018e+03 -9.643236208172e+03 2.889510995345e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194686 IEndB= 194686 NGot= 402653184 MDV= 402532979 LenX= 402532979 LenY= 402474938 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.33D-14 1.01D-09 XBig12= 3.20D+02 6.57D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.33D-14 1.01D-09 XBig12= 1.13D+02 2.12D+00. 96 vectors produced by pass 2 Test12= 1.33D-14 1.01D-09 XBig12= 5.34D-01 7.31D-02. 96 vectors produced by pass 3 Test12= 1.33D-14 1.01D-09 XBig12= 5.66D-04 3.03D-03. 73 vectors produced by pass 4 Test12= 1.33D-14 1.01D-09 XBig12= 2.06D-07 4.44D-05. 11 vectors produced by pass 5 Test12= 1.33D-14 1.01D-09 XBig12= 3.00D-11 4.53D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.01D-09 XBig12= 4.58D-15 5.46D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 471 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.582 4.888 165.614 -8.520 -15.167 174.833 357.415 6.832 296.779 -6.980 -51.875 348.995 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3453.800S 2017-11-14T13:11:49.000+01:00 -100.72272 -100.72167 -100.71672 -76.49312 -18.78651 -18.78311 -18.73756 -10.08717 -9.97532 -9.96387 -9.95783 -9.95633 -9.94141 -9.94107 -9.94023 -9.93933 -9.89388 -9.88522 -9.20162 -9.20052 -9.19537 -7.02814 -7.02719 -7.02226 -7.01337 -7.01319 -7.01221 -7.01195 -7.00694 -7.00678 -6.46341 -4.68044 -4.67965 -4.67825 -0.95833 -0.92017 -0.87314 -0.86234 -0.81073 -0.76272 -0.75927 -0.72302 -0.71905 -0.69239 -0.68229 -0.62319 -0.59605 -0.57537 -0.56498 -0.54724 -0.52281 -0.48909 -0.46166 -0.45181 -0.44929 -0.43317 -0.43023 -0.42574 -0.41970 -0.40547 -0.40160 -0.38318 -0.36996 -0.36560 -0.35931 -0.35421 -0.34430 -0.34079 -0.33429 -0.32599 -0.31941 -0.30910 -0.30391 -0.29656 -0.29282 -0.28790 -0.28222 -0.27458 -0.26451 -0.26248 -0.25505 -0.25124 -0.23981 -0.23185 -0.22674 -0.10329 -0.09223 -0.07739 -0.05852 -0.03624 -0.01526 0.00492 0.03559 0.05007 0.08207 0.08458 0.09257 0.09466 0.10367 0.10514 0.11747 0.12111 0.12660 0.13853 0.14033 0.15463 0.16677 0.16832 0.16930 0.17298 0.18218 0.18913 0.19111 0.20088 0.20621 0.21382 0.23256 0.23971 0.24696 0.25305 0.26817 0.27181 0.27461 0.28125 0.28462 0.29648 0.29932 0.30788 0.31038 0.32938 0.33088 0.33764 0.34379 0.35258 0.35914 0.36507 0.37420 0.38144 0.39234 0.39982 0.40715 0.42271 0.42631 0.42961 0.43826 0.44727 0.48833 0.49536 0.53533 0.54995 0.55838 0.57465 0.58547 0.59307 0.60697 0.61241 0.62196 0.63841 0.65735 0.65892 0.67979 0.69260 0.71452 0.72040 0.74021 0.74256 0.76395 0.78802 0.79821 0.80697 0.81935 0.83869 0.86691 0.87102 0.88380 0.89394 0.90295 0.92045 0.92627 0.95364 0.96822 0.97436 0.98603 0.99426 1.00456 1.01022 1.02533 1.06749 1.07422 1.07744 1.08085 1.08988 1.09783 1.10883 1.13649 1.14097 1.15321 1.18376 1.25304 1.27753 1.29770 1.32965 1.47159 1.55257 1.58997 1.77303 4.70175 4.76093 4.80264 5.85841 5.86972 5.87982 5.89678 5.89902 5.90810 5.91320 5.92177 5.94436 6.32069 8.66085 8.72210 8.74362 22.27913 22.46690 22.47672 22.49044 22.54370 22.55919 22.62089 22.62239 22.64077 22.66152 22.75164 41.46056 41.49856 41.56451 166.69300 217.54508 217.60230 217.62835 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl Cl P O O O C C C C C C C C C C C H H H H H H H H H H H H H H 0.074800 0.138460 0.131337 1.273817 -0.554703 -0.475866 -0.579538 -0.333767 0.625493 -0.186751 -0.319330 -0.870098 -0.249737 -0.234134 -0.216665 -0.225292 -0.663229 -0.647809 0.315198 0.261062 0.245873 0.216144 0.216178 0.230607 0.219092 0.243736 0.220539 0.264035 0.208181 0.231960 0.235828 0.204582 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl P O O O C C C C C C C C C C C 0.074800 0.138460 0.131337 1.273817 -0.554703 -0.475866 -0.579538 -0.333767 0.625493 0.128447 -0.058268 -0.870098 -0.003864 0.215564 0.215657 0.018443 0.009140 0.044946 0.00000 6.64501016e-01 -1.01269394e+00 2.28832812e+00 2.05582108e+02 4.88788434e+00 1.65614213e+02 -8.52049780e+00 -1.51674602e+01 1.74832542e+02 -0.0024 -0.0021 0.0012 1.4358 4.0186 6.2166 20.9644 29.8470 40.8857 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.7538 29.8013 40.8238 49.7435 54.1212 64.1525 86.0790 104.5080 115.0938 139.2045 146.4829 173.7231 188.1444 204.6063 230.4301 234.3395 242.9701 258.4191 260.4439 270.7176 288.4360 311.1041 342.6697 372.6721 378.7190 389.6237 434.1036 475.0012 488.6953 529.1888 604.3850 613.5773 654.8061 679.1211 684.9701 720.9133 754.2369 793.4294 799.5964 815.6298 845.4330 862.4902 879.0450 901.5801 976.7273 1006.4189 1011.1325 1021.8531 1024.0206 1054.6599 1065.3875 1096.2018 1105.4616 1132.5325 1133.9682 1147.7618 1184.2314 1200.6447 1259.4472 1267.5224 1285.7739 1348.1377 1351.0117 1359.5744 1388.0240 1394.9771 1417.3006 1456.5665 1457.3289 1459.1108 1467.1482 1477.4651 1487.1877 1488.5799 1574.2986 1591.1799 2968.4830 2988.3410 2994.8830 3003.6253 3030.3612 3072.6368 3084.4231 3091.7497 3109.8039 3112.9875 3143.5558 3161.8465 3178.6605 3187.6748 4.0184 4.1524 3.5837 12.4345 3.0690 1.7550 5.2289 3.6987 5.9512 5.3552 7.3833 9.0292 6.5995 4.0519 2.3868 2.9220 2.1041 1.7715 9.0404 5.1371 8.7137 5.7722 7.5522 7.9103 4.6520 8.3295 4.3937 5.2303 6.1508 4.0790 7.3917 7.7776 6.8407 7.2611 6.7545 9.7321 2.0800 1.8753 1.1228 1.0917 7.0476 3.6304 3.6523 1.4071 1.3746 1.3587 3.0523 3.7204 4.6598 7.3105 2.7566 2.1559 2.2108 1.6176 1.5978 1.5690 1.4230 1.8052 1.1422 1.1238 1.3913 1.8823 2.6017 1.2562 1.2313 1.2409 1.8880 2.1341 1.0540 1.0494 1.0774 1.0526 1.0539 1.0790 6.0307 5.6960 1.0551 1.0364 1.0366 1.0603 1.1081 1.1049 1.0974 1.0981 1.1017 1.1031 1.0870 1.0932 1.0949 1.0958 0.0010 0.0022 0.0035 0.0181 0.0053 0.0043 0.0228 0.0238 0.0464 0.0611 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