Gaussian 09 GINC-KIMIK2025 CBGUSER 000281322 EM64L-G09RevD.01 23-Mar-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 225.5868999999999 0 1 AuxInfo=1/0/N:16,6,7,10,13,14,11,12,15,8,9,5,1,4,3,2/E:(2,3)(5,6)(7,8)/CRV:1.2,4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:28ClOO1NCCCC3C3C2C3C3C3C3C3C2HHHHHHHHHHHH/rB:;;;s2;s5;s5;s4;s2s3s4;s5;s8;s8;s11;s12;s1s13s14;s10;s6;s6;s6;s7;s7;s7;s4;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21547.inp" -scrdir="/scratch/" chk=000281322.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 000281322 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 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 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 11 11 12 12 13 13 14 14 16 15 5 9 9 8 9 23 6 7 10 17 18 19 20 21 22 11 12 16 13 24 14 25 15 26 15 27 28 1.7245 1.4949 1.377 1.2102 1.4276 1.4054 1.0248 1.5269 1.5202 1.4557 1.0975 1.099 1.0965 1.0964 1.1051 1.0961 1.4121 1.408 1.2042 1.3943 1.0879 1.3937 1.0968 1.3973 1.0908 1.3979 1.0914 1.0347 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 8 8 9 2 2 2 6 6 7 5 5 5 17 17 18 5 5 5 20 20 21 4 4 11 2 2 3 8 8 13 8 8 14 11 11 15 12 12 15 1 1 13 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 9 23 23 6 7 10 7 10 10 17 18 19 18 19 19 20 21 22 21 22 22 11 12 12 3 4 4 13 24 24 14 25 25 15 26 26 15 27 27 13 14 14 120.3357 124.878 117.7255 117.3951 99.9706 109.3192 108.0362 113.8461 112.1769 112.5746 111.2892 111.2578 111.0772 106.972 108.1998 107.8667 111.6893 111.245 111.5587 106.9388 107.9993 107.169 117.1783 122.2014 120.6203 125.8276 105.9745 128.1931 119.5477 120.8904 119.5619 119.5318 120.4888 119.9794 119.1789 120.3549 120.4661 119.3057 120.2242 120.4701 119.046 119.1384 121.8156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A44 A45 A46 A47 5 10 5 10 10 16 10 16 16 28 16 28 1 1 1 1 -1 -1 -2 -2 179.8888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.8078 179.9553 179.7636 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 9 9 9 5 5 9 9 23 23 8 8 23 23 2 2 2 7 7 7 10 10 10 2 2 2 6 6 6 10 10 10 4 4 12 12 4 4 11 11 8 8 24 24 8 8 25 25 11 11 26 26 12 12 27 27 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 9 9 8 8 8 8 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 6 7 10 3 4 11 12 11 12 2 3 2 3 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 13 24 13 24 14 25 14 25 15 26 15 26 15 27 15 27 1 14 1 14 1 13 1 13 178.3667 58.5911 -64.2266 -5.4571 175.2899 -179.1067 0.979 0.4536 -179.4607 178.454 -0.7754 -1.1076 179.663 -62.061 57.1318 177.3137 54.3598 173.5526 -66.2656 -176.3373 -57.1446 63.0373 52.4862 -66.9229 173.4639 -58.3413 -177.7504 62.6364 172.5566 53.1475 -66.4657 -179.9272 0.0548 -0.0114 179.9706 179.9375 0.0021 0.026 -179.9093 -0.0161 179.9885 -179.9984 0.0062 -0.0128 -179.9944 179.9228 -0.0587 -179.9787 0.0298 0.0167 -179.9748 179.9933 -0.0152 -0.0251 179.9664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 168 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 28 28 28 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= 7750 NPrTT= 39152 LenC2= 6715 LenP2D= 21999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.00D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00353 0.00464 0.01031 0.01314 0.01420 0.01546 0.01773 0.01978 0.02044 0.02077 0.02115 0.02121 0.02134 0.02145 0.02149 0.02550 0.03056 0.03675 0.05525 0.05695 0.05715 0.05788 0.05867 0.06802 0.07096 0.07743 0.08034 0.11050 0.15146 0.15664 0.15907 0.16000 0.16000 0.16001 0.16002 0.16006 0.16011 0.16032 0.16259 0.18613 0.19646 0.21642 0.21975 0.23054 0.23537 0.24925 0.25000 0.25626 0.27424 0.29675 0.30378 0.31491 0.32608 0.33274 0.33792 0.33952 0.34051 0.34101 0.34114 0.34411 0.34640 0.34708 0.35080 0.37297 0.37695 0.40849 0.41543 0.41794 0.43432 0.43645 0.44418 0.45215 0.46086 0.48031 0.48383 0.55023 0.90479 1.02312 RFO step: Lambda=-4.10359911D-08. 1 2 0.00049908 0.00000023 0.00000009 0.00000005 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 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 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 3.44987 2.87400 2.66722 2.36892 2.68327 2.62540 1.93171 2.91647 2.92018 2.79471 2.08495 2.08247 2.08454 2.08668 2.07811 2.08661 2.68564 2.68493 2.32772 2.66305 2.07278 2.66657 2.06277 2.66116 2.06660 2.65930 2.06701 2.03092 2.07728 2.22799 2.05155 2.00363 1.78391 1.91799 1.91519 1.95244 1.92960 1.95705 1.91402 1.92915 1.91528 1.90317 1.90339 1.89853 1.91090 1.93501 1.90824 1.91208 1.89595 1.90121 2.04999 2.14599 2.08721 2.19861 1.86250 2.22207 2.10586 2.09722 2.08011 2.08948 2.08986 2.10384 2.07486 2.10283 2.10550 2.09026 2.09319 2.09974 2.08007 2.08441 2.11870 3.19764 3.11338 3.16462 3.11899 -3.08378 1.12389 -1.03576 -0.09484 3.05217 -3.12312 0.01963 0.01342 -3.12701 3.10851 -0.02757 -0.02815 3.11895 -1.05726 1.04157 3.13547 0.99375 3.09259 -1.09670 -3.09493 -0.99610 1.09780 0.94872 -1.16292 3.02390 -1.02009 -3.13172 1.05509 3.08375 0.97212 -1.12426 -3.14137 0.00036 -0.00091 3.14083 -3.14085 0.00287 0.00193 -3.13754 -0.00076 3.14135 3.14070 -0.00038 -0.00128 3.14125 3.13817 -0.00249 -3.14044 0.00143 0.00063 -3.14068 3.14146 -0.00041 -0.00107 3.14024 -0.00003 0.00003 0.00004 -0.00003 -0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00006 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00005 -0.00003 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00001 0.00001 -0.00002 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 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00004 -0.00003 0.00003 -0.00003 -0.00004 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00004 -0.00003 0.00003 0.00001 -0.00004 0.00002 0.00007 -0.00001 -0.00005 0.00002 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00002 0.00003 0.00003 -0.00003 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00004 0.00014 -0.00002 0.00002 -0.00002 -0.00018 -0.00015 -0.00023 0.00019 0.00029 -0.00014 -0.00015 0.00001 0.00000 0.00016 0.00026 0.00001 0.00011 -0.00009 -0.00008 -0.00010 -0.00009 -0.00008 -0.00010 -0.00012 -0.00011 -0.00013 -0.00023 -0.00026 -0.00027 -0.00018 -0.00021 -0.00022 -0.00012 -0.00015 -0.00016 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00001 0.00011 -0.00010 0.00000 0.00001 0.00000 -0.00008 -0.00001 0.00004 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00004 -0.00003 -0.00002 -0.00004 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00004 0.00008 -0.00009 0.00006 0.00003 0.00001 0.00009 0.00004 -0.00010 -0.00002 -0.00002 -0.00004 0.00003 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00006 0.00010 -0.00002 0.00002 -0.00007 0.00004 -0.00006 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00004 -0.00004 0.00022 0.00029 0.00022 -0.00103 -0.00101 0.00053 0.00058 0.00004 0.00009 -0.00070 -0.00068 -0.00023 -0.00021 0.00044 0.00043 0.00046 0.00051 0.00050 0.00054 0.00039 0.00038 0.00042 0.00044 0.00048 0.00054 0.00042 0.00047 0.00052 0.00055 0.00059 0.00065 0.00003 0.00005 -0.00002 0.00000 -0.00001 -0.00003 0.00004 0.00002 -0.00001 0.00001 -0.00003 -0.00001 -0.00003 -0.00003 -0.00002 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00003 0.00009 -0.00007 -0.00003 -0.00002 0.00001 -0.00007 0.00001 0.00003 -0.00002 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00005 -0.00003 -0.00002 -0.00004 0.00001 -0.00003 -0.00001 -0.00004 0.00000 -0.00007 0.00012 -0.00012 0.00009 0.00004 -0.00003 0.00012 0.00011 -0.00011 -0.00008 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00007 0.00007 0.00001 0.00000 -0.00004 0.00007 -0.00009 0.00001 0.00002 0.00003 -0.00006 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00013 -0.00001 0.00006 -0.00006 0.00004 0.00013 -0.00002 -0.00084 -0.00071 0.00039 0.00043 0.00006 0.00009 -0.00055 -0.00042 -0.00022 -0.00010 0.00035 0.00035 0.00036 0.00042 0.00041 0.00043 0.00027 0.00027 0.00029 0.00021 0.00022 0.00027 0.00024 0.00026 0.00030 0.00043 0.00044 0.00049 0.00003 0.00004 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.44979 2.87404 2.66731 2.36885 2.68323 2.62538 1.93171 2.91640 2.92019 2.79474 2.08493 2.08244 2.08453 2.08666 2.07809 2.08661 2.68563 2.68490 2.32767 2.66302 2.07276 2.66654 2.06278 2.66113 2.06659 2.65926 2.06700 2.03085 2.07740 2.22787 2.05164 2.00367 1.78388 1.91811 1.91530 1.95233 1.92952 1.95705 1.91400 1.92916 1.91529 1.90317 1.90339 1.89854 1.91092 1.93494 1.90831 1.91209 1.89595 1.90116 2.05007 2.14590 2.08722 2.19863 1.86253 2.22201 2.10584 2.09724 2.08011 2.08948 2.08987 2.10383 2.07485 2.10283 2.10550 2.09025 2.09321 2.09973 2.08007 2.08439 2.11872 3.19778 3.11336 3.16467 3.11893 -3.08374 1.12403 -1.03578 -0.09568 3.05145 -3.12273 0.02006 0.01347 -3.12692 3.10796 -0.02799 -0.02837 3.11886 -1.05692 1.04191 3.13583 0.99417 3.09300 -1.09627 -3.09466 -0.99583 1.09809 0.94893 -1.16269 3.02417 -1.01985 -3.13147 1.05539 3.08418 0.97256 -1.12377 -3.14135 0.00039 -0.00092 3.14083 -3.14086 0.00284 0.00195 -3.13752 -0.00077 3.14136 3.14068 -0.00038 -0.00131 3.14123 3.13816 -0.00250 -3.14042 0.00144 0.00063 -3.14069 3.14146 -0.00041 -0.00108 3.14024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000013 0.001645 0.000499 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.433565e-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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 11 11 12 12 13 13 14 14 16 15 5 9 9 8 9 23 6 7 10 17 18 19 20 21 22 11 12 16 13 24 14 25 15 26 15 27 28 1.8256 1.5209 1.4114 1.2536 1.4199 1.3893 1.0222 1.5433 1.5453 1.4789 1.1033 1.102 1.1031 1.1042 1.0997 1.1042 1.4212 1.4208 1.2318 1.4092 1.0969 1.4111 1.0916 1.4082 1.0936 1.4072 1.0938 1.0747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 8 8 9 2 2 2 6 6 7 5 5 5 17 17 18 5 5 5 20 20 21 4 4 11 2 2 3 8 8 13 8 8 14 11 11 15 12 12 15 1 1 13 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 9 23 23 6 7 10 7 10 10 17 18 19 18 19 19 20 21 22 21 22 22 11 12 12 3 4 4 13 24 24 14 25 25 15 26 26 15 27 27 13 14 14 119.0194 127.6545 117.5454 114.7995 102.2105 109.893 109.7323 111.8667 110.5578 112.1308 109.6652 110.532 109.7377 109.0434 109.0564 108.778 109.4863 110.8678 109.334 109.5543 108.6298 108.9311 117.4559 122.956 119.5881 125.9708 106.7131 127.3153 120.6567 120.1618 119.1815 119.7186 119.7402 120.541 118.8806 120.483 120.6364 119.7632 119.9308 120.306 119.1795 119.4278 121.3927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A44 A45 A46 5 10 5 10 16 10 16 28 16 1 1 1 -1 -1 -2 183.2114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.3833 181.3192 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 9 9 9 5 5 9 9 23 23 8 8 23 23 2 2 2 7 7 7 10 10 10 2 2 2 6 6 6 10 10 10 4 4 12 12 4 4 11 11 8 8 24 24 8 8 25 25 11 11 26 26 12 12 27 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 5 5 5 9 9 8 8 8 8 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 6 7 10 3 4 11 12 11 12 2 3 2 3 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 13 24 13 24 14 25 14 25 15 26 15 26 15 27 15 27 1 14 1 14 1 13 1 -176.6877 64.3943 -59.3449 -5.4341 174.8763 -178.9418 1.1249 0.7688 -179.1644 178.1044 -1.5798 -1.613 178.7029 -60.5768 59.6774 179.649 56.9379 177.1921 -62.8363 -177.3264 -57.0722 62.8993 54.3576 -66.6302 173.2565 -58.4467 -179.4344 60.4522 176.6858 55.6981 -64.4153 -179.9875 0.0205 -0.0519 179.9561 -179.9577 0.1642 0.1104 -179.7677 -0.0434 179.9863 179.9487 -0.0216 -0.0735 179.9802 179.8036 -0.1427 -179.9339 0.0818 0.0363 -179.948 179.9923 -0.0234 -0.0616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 225.5868999999999 AuxInfo=1/0/N:16,6,7,10,13,14,11,12,15,8,9,5,1,4,3,2/E:(2,3)(5,6)(7,8)/CRV:1.2,4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:28ClOO1NCCCC3C3C2C3C3C3C3C3C2HHHHHHHHHHHH/rB:;;;s2;s5;s5;s4;s2s3s4;s5;s8;s8;s11;s12;s1s13s14;s10;s6;s6;s6;s7;s7;s7;s4;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.076523 0.000000 6.847149 2.304688 0.000000 5.922888 2.221782 2.354347 0.000000 9.348913 1.494852 2.859137 3.648113 0.000000 10.380460 2.314420 4.277185 4.478587 1.526940 0.000000 9.565618 2.459495 2.922891 4.266225 1.520180 2.553301 0.000000 4.496336 3.603795 2.978189 1.427607 4.959330 5.892049 5.403606 0.000000 6.857659 1.376981 1.210211 1.405376 2.491967 3.643171 2.991145 2.511514 0.000000 9.539744 2.387693 3.050079 4.163594 1.455684 2.475598 2.475675 5.334805 2.978719 0.000000 3.989765 4.616754 4.369480 2.423559 6.068354 6.786373 6.616533 1.412090 3.751823 6.500263 0.000000 3.991410 4.311493 2.857618 2.482472 5.438869 6.615564 5.629059 1.407958 2.981857 5.639593 2.449831 0.000000 2.695544 5.926785 5.336621 3.706338 7.342070 8.143473 7.790760 2.424829 4.930667 7.697265 1.394260 2.816804 0.000000 2.697276 5.691751 4.192160 3.743562 6.831484 8.001098 6.973116 2.420545 4.373826 6.986893 2.814148 1.393667 2.442525 0.000000 1.724457 6.357253 5.246683 4.198557 7.650904 8.658113 7.926598 2.771879 5.160629 7.889315 2.407498 2.409042 1.397299 1.397869 0.000000 9.856368 3.430299 3.664043 4.884168 2.659898 3.532601 3.533912 5.902459 3.777180 1.204215 7.065647 6.068060 8.175534 7.332337 8.274907 0.000000 10.391296 2.563886 4.607855 4.536612 2.180160 1.097545 2.788126 5.934338 3.872677 3.426292 6.723946 6.746964 8.086538 8.104595 8.677159 4.552838 0.000000 10.333071 2.520072 4.647380 4.445639 2.180891 1.099027 3.502014 5.859272 3.849776 2.737356 6.611203 6.719468 7.986852 8.075462 8.614439 3.601066 1.765410 0.000000 11.385648 3.313066 5.034818 5.517224 2.176694 1.096470 2.874950 6.915201 4.570899 2.778079 7.856937 7.551535 9.203803 8.944322 9.668358 3.660139 1.777242 1.774693 0.000000 9.505128 2.670897 3.320330 4.275789 2.178329 2.821382 1.096438 5.387932 3.211712 3.425174 6.496941 5.710361 7.669868 7.016949 7.877471 4.551049 2.610453 3.800095 3.254349 0.000000 8.948307 2.782937 2.283366 4.129429 2.179341 3.510974 1.105054 5.050694 2.782306 2.711910 6.369156 5.011963 7.421478 6.297911 7.373696 3.564501 3.801663 4.340523 3.880684 1.768993 0.000000 10.603170 3.425066 3.874440 5.338860 2.176469 2.851997 1.096125 6.480792 4.040212 2.812630 7.704768 6.650760 8.876678 7.980798 8.980099 3.706933 3.164885 3.874352 2.741344 1.773812 1.771370 0.000000 6.435473 2.293621 3.217898 1.024772 3.783429 4.265554 4.594514 2.109377 2.085802 4.422442 2.573156 3.383911 3.963352 4.529030 4.738826 5.204545 4.216264 4.066107 5.351324 4.512254 4.688457 5.636746 0.000000 4.845874 4.616646 4.894673 2.644194 6.108555 6.588621 6.797400 2.180607 4.049469 6.634239 1.087940 3.438929 2.150421 3.902083 3.393624 7.262051 6.449356 6.299969 7.679644 6.617453 6.723920 7.873891 2.348520 0.000000 4.858900 4.052882 2.131071 2.737866 4.937973 6.265233 4.966865 2.180001 2.677500 5.038938 3.445191 1.096822 3.913624 2.161708 3.405931 5.422423 6.484923 6.492954 7.107138 5.165318 4.211629 5.920469 3.751303 4.349075 0.000000 2.844758 6.775853 6.376624 4.583178 8.229411 8.915758 8.735662 3.418618 5.884177 8.617502 2.161219 3.907508 1.090777 3.427823 2.165134 9.101683 8.805487 8.686700 9.994514 8.565469 8.427884 9.827293 4.660186 2.482244 5.004327 0.000000 2.847700 6.409812 4.621930 4.637037 7.410860 8.685128 7.412886 3.413877 5.045597 7.470186 3.905474 2.159811 3.428336 1.091393 2.166201 7.726599 8.835393 8.831073 9.568941 7.510049 6.614333 8.357663 5.497968 4.993391 2.491138 4.323911 0.000000 10.231158 4.392216 4.388256 5.635287 3.694590 4.501950 4.500997 6.527457 4.604499 2.238914 7.668337 6.588331 8.697172 7.763813 8.723250 1.034706 5.548266 4.473254 4.540122 5.543762 4.427064 4.589160 5.988782 7.907811 5.926443 9.617290 8.080943 0.000000 1.5318322 0.1674095 0.1613466 -10.00259 -9.96146 -9.95411 -9.91801 -9.91761 -9.91468 -9.91391 -9.90701 -9.90628 -9.89927 -9.89259 -9.18235 -7.00757 -6.99421 -6.99374 -1.03583 -0.95653 -0.87507 -0.82538 -0.77332 -0.75455 -0.69571 -0.68458 -0.66827 -0.64373 -0.59953 -0.58069 -0.56326 -0.53588 -0.51769 -0.48982 -0.47519 -0.44240 -0.44096 -0.42345 -0.41520 -0.41385 -0.40088 -0.39840 -0.38488 -0.36625 -0.36202 -0.35585 -0.34478 -0.34363 -0.32746 -0.32454 -0.32048 -0.31487 -0.26976 -0.26768 -0.26265 -0.25507 -0.25350 -0.24043 -0.23440 -0.19318 -0.04679 -0.04429 -0.01916 0.00421 0.00892 0.02787 0.05781 0.08423 0.09361 0.10103 0.10246 0.10499 0.11591 0.12377 0.13587 0.14964 0.15214 0.15696 0.15975 0.16412 0.17192 0.18037 0.18365 0.18850 0.20090 0.20820 0.21653 0.22490 0.24792 0.25804 0.26421 0.27042 0.27049 0.27632 0.29567 0.30322 0.30893 0.31124 0.32238 0.32459 0.32951 0.33591 0.33745 0.35448 0.35980 0.36857 0.38289 0.38881 0.39658 0.39910 0.40173 0.41067 0.42037 0.43029 0.43622 0.45541 0.45781 0.47828 0.48279 0.50523 0.51633 0.52846 0.54745 0.57029 0.58563 0.60676 0.61088 0.62252 0.62616 0.63884 0.66610 0.68937 0.69010 0.72438 0.74586 0.77425 0.79159 0.79784 0.82547 0.85103 0.86955 0.88263 0.89178 0.91630 0.91941 0.94421 0.95863 0.96246 0.97342 0.99614 1.01346 1.03468 1.05293 1.07864 1.09530 1.11188 1.12574 1.13023 1.17262 1.18747 1.21576 1.25574 1.28413 1.29820 1.36628 1.37834 1.43154 1.47380 1.71974 1.79585 5.87620 5.90997 5.91159 8.85876 22.26362 22.37905 22.40306 22.52479 22.56550 22.57502 22.62218 22.62663 22.64920 22.69696 22.77415 22.78164 31.49690 41.54471 41.56085 217.77467 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 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 -100.70107 -18.80309 -18.75868 -14.04637 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-0.22780 -0.17363 0.10333 0.24986 0.18868 0.20293 -3.08490 -1.90055 0.86307 -0.31042 0.08735 -0.15960 0.00010 -0.00085 0.00017 -0.01597 -0.03146 -0.08085 0.03452 0.00068 0.00872 0.13918 -0.00052 -0.00474 0.16585 -0.00495 -0.09959 0.00022 -0.00523 0.01157 0.01204 -0.00322 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74381 1.22406 0.97421 1.01011 1.08547 0.92467 1.78432 1.80225 1.80258 0.22820 0.22714 0.22755 0.69592 0.91974 0.91916 0.54937 0.93467 0.96568 1.13233 0.85931 0.94363 0.90175 0.96902 1.19372 1.27966 0.16247 0.40042 0.47739 1.13242 0.85924 0.96928 0.83921 1.29720 1.06064 1.06685 0.42250 0.23679 0.35740 1.15909 0.83118 0.81784 0.75370 0.95790 1.02010 1.14948 0.13352 0.24040 0.42643 1.17448 0.81385 0.75914 0.46649 0.71366 0.89042 0.92332 0.00820 0.01464 0.01512 1.17421 0.81423 0.72812 0.70184 0.91242 0.87647 0.93926 0.19335 0.15582 0.22908 1.17418 0.81431 0.72496 0.70498 0.94650 0.94767 0.84557 0.22965 0.24093 0.11121 1.17438 0.81411 0.76660 0.29119 0.81586 0.92441 0.83845 -0.08794 -0.15241 0.12376 1.17442 0.81428 0.80053 0.11878 0.83941 0.85643 0.81303 0.06828 0.09879 0.12364 1.17450 0.81384 0.76020 0.21277 0.81651 0.89938 0.86131 0.16159 -0.01260 0.05354 1.17431 0.81411 0.74850 0.53333 0.91800 0.90482 0.82093 0.10683 0.18286 0.23900 1.17431 0.81408 0.75106 0.54341 0.94472 0.89623 0.80169 0.05599 0.12596 0.21705 1.17436 0.81409 0.75342 0.49824 0.93446 0.89301 0.80298 0.06383 0.05222 0.19416 1.17436 0.81404 0.75239 0.52184 0.91922 0.91078 0.79889 -0.03189 0.14353 0.20432 1.17435 0.81401 0.75270 0.60540 0.79943 0.93407 0.87193 -0.05269 0.05762 0.21378 1.17450 0.81397 0.74455 0.53616 0.78116 0.92490 0.88018 0.22690 0.21012 0.21843 0.51091 0.25733 0.50970 0.24868 0.51105 0.26841 0.51103 0.26166 0.50265 0.21146 0.51095 0.25963 0.48852 0.18366 0.51839 0.24652 0.50294 0.19195 0.51390 0.23276 0.51329 0.23238 0.51758 0.18679 2.9968 2.4065 0.6678 3.9010 -102.3573 -92.3824 -99.0179 -1.5951 -1.9140 0.8900 -4.4381 5.5368 -1.0987 -1.5951 -1.9140 0.8900 210.3670 7.9474 11.7437 29.9363 17.4950 3.3612 46.4563 -2.3603 18.8294 -22.4482 -7710.5225 -634.3709 -418.0176 -115.7024 -30.2072 -89.6532 -29.7071 36.0019 -37.1991 -1267.4904 -1292.7788 -152.9406 -7.3742 46.4039 -46.0876 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 0 225.5868999999999 AuxInfo=1/0/N:16,6,7,10,13,14,11,12,15,8,9,5,1,4,3,2/E:(2,3)(5,6)(7,8)/CRV:1.2,4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:28ClOO1NCCCC3C3C2C3C3C3C3C3C2HHHHHHHHHHHH/rB:;;;s2;s5;s5;s4;s2s3s4;s5;s8;s8;s11;s12;s1s13s14;s10;s6;s6;s6;s7;s7;s7;s4;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.262114 0.000000 7.054189 2.375313 0.000000 6.058114 2.247250 2.369205 0.000000 9.557619 1.520857 2.904797 3.682445 0.000000 10.637051 2.384901 4.366354 4.591050 1.543331 0.000000 9.855615 2.510036 3.060394 4.338226 1.545290 2.558572 0.000000 4.639635 3.635710 3.019472 1.419923 5.003832 6.001001 5.506217 0.000000 7.030782 1.411431 1.253577 1.389303 2.527407 3.731861 3.089488 2.521228 0.000000 9.739803 2.453347 3.028336 4.204876 1.478897 2.484344 2.509367 5.378728 3.004233 0.000000 4.107412 4.630190 4.417237 2.428325 6.102455 6.885880 6.698441 1.421180 3.758085 6.553090 0.000000 4.117320 4.400261 2.937983 2.495961 5.537481 6.766183 5.809168 1.420806 3.043040 5.711137 2.456108 0.000000 2.796908 5.970975 5.419779 3.731058 7.408544 8.266651 7.917223 2.459279 4.970781 7.777037 1.409223 2.841367 0.000000 2.799568 5.791453 4.296056 3.769574 6.948482 8.165604 7.178416 2.449015 4.450462 7.080393 2.822084 1.411090 2.455194 0.000000 1.825590 6.439570 5.351532 4.232688 7.753948 8.812476 8.106476 2.814046 5.229599 7.986751 2.426105 2.437829 1.408226 1.407240 0.000000 10.121317 3.547366 3.679850 4.988926 2.709448 3.529830 3.596082 6.012918 3.860584 1.231775 7.192931 6.194303 8.330095 7.483390 8.439613 0.000000 10.660581 2.602420 4.724611 4.651969 2.178347 1.103306 2.776922 6.052101 3.965529 3.434401 6.823433 6.916869 8.212240 8.288242 8.843386 4.560487 0.000000 10.589968 2.606695 4.719764 4.587431 2.188439 1.101995 3.514970 5.985661 3.940043 2.725293 6.740605 6.866205 8.130220 8.233091 8.773693 3.567735 1.795854 0.000000 11.623621 3.373537 5.078335 5.611959 2.179117 1.103091 2.825282 7.005032 4.633843 2.759645 7.948410 7.672981 9.317192 9.082175 9.804074 3.607393 1.796892 1.792711 0.000000 9.860349 2.702633 3.541796 4.381980 2.178449 2.786941 1.104222 5.540917 3.351545 3.451442 6.611440 5.965829 7.837760 7.299097 8.119223 4.611160 2.548767 3.784746 3.170330 0.000000 9.244093 2.821326 2.422863 4.178554 2.192692 3.515677 1.099691 5.144282 2.867326 2.750775 6.444476 5.191962 7.548274 6.509201 7.557537 3.658991 3.787543 4.356386 3.827791 1.800411 0.000000 10.903336 3.462250 3.991499 5.404053 2.176458 2.800665 1.104188 6.580174 4.125017 2.796518 7.785151 6.831143 9.005130 8.192850 9.166017 3.694696 3.119724 3.817675 2.616894 1.793748 1.793444 0.000000 6.560155 2.264215 3.217279 1.022214 3.781055 4.352335 4.610949 2.098468 2.041188 4.454098 2.572525 3.392459 3.978638 4.547111 4.763846 5.304681 4.293668 4.206938 5.435475 4.533870 4.682990 5.648127 0.000000 4.964014 4.593148 4.927287 2.645391 6.109958 6.657261 6.831548 2.188457 4.032956 6.673619 1.096870 3.452359 2.167111 3.918939 3.418433 7.380710 6.507028 6.413623 7.751006 6.661683 6.752020 7.904540 2.341984 0.000000 4.978586 4.165023 2.221117 2.745565 5.059010 6.429070 5.184510 2.179203 2.754134 5.113129 3.444605 1.091569 3.932921 2.179019 3.431015 5.538961 6.673398 6.638572 7.235511 5.469585 4.436872 6.138479 3.755215 4.354339 0.000000 2.929275 6.802387 6.456167 4.605675 8.280468 9.021796 8.841549 3.451950 5.915131 8.692378 2.178402 3.934953 1.093597 3.445451 2.179133 9.256119 8.908533 8.818832 10.096628 8.702504 8.536509 9.934920 4.672608 2.498843 5.026511 0.000000 2.928238 6.525988 4.732494 4.664114 7.545997 8.861828 7.648660 3.441295 5.133506 7.569911 3.915876 2.174360 3.443544 1.093813 2.174908 7.876728 9.036587 8.990394 9.714766 7.833957 6.861439 8.605592 5.517770 5.012716 2.511553 4.345229 0.000000 10.533583 4.554377 4.429956 5.786411 3.784131 4.531858 4.599171 6.683334 4.728746 2.306134 7.849464 6.746057 8.903516 7.946739 8.929805 1.074716 5.589880 4.469798 4.512321 5.643917 4.562933 4.605712 6.143679 8.087923 6.063300 9.828985 8.254642 0.000000 1.5158449 0.1605420 0.1545598 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= 184 184 184 184 184 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7750 NPrTT= 39152 LenC2= 6676 LenP2D= 21779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.66D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 183 183 183 183 183 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1128.36906434651 -1128.36078613406 0.008278212450 -1128.58953366731 -0.228747533248 -1128.56729208338 0.022241583926 -1128.70259904073 -0.135306957347 -1128.71794524020 -0.015346199474 -1128.71920800496 -0.001262764759 -1128.71961810001 -0.000410095044 -1128.71965826447 -0.000040164462 -1128.71979662585 -0.000138361380 -1128.71979472089 0.000001904961 -1128.71979723807 -0.000002517184 -1128.71979719426 0.000000043807 -1128.71979726386 -0.000000069596 -1128.71979726913 -0.000000005266 -1128.71979726941 -0.000000000281 -1128.71979726945 -0.000000000040 -1128.71979726946 -0.000000000015 -1128.71979727 18 1.125017260571e+03 -4.863341791292e+03 1.504310453723e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.17904389e+00 9.46778443e-01 2.62713265e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.046520623 -0.010810822 -0.002066682 0.002858259 0.018490520 0.005997283 -0.005429465 -0.058908833 -0.025256382 -0.004732551 -0.009130271 -0.004084408 -0.003395938 0.009951129 -0.000776600 0.010740373 0.005258881 0.002866637 -0.001503478 -0.011440075 -0.015286568 0.017196233 0.009012819 0.003082071 -0.014201861 0.055350873 0.026880943 -0.002275025 0.028214858 -0.024528232 0.003408852 -0.000370702 -0.000387679 0.010026967 -0.010003773 -0.005291033 -0.003682773 0.006196490 0.003140319 -0.002478610 -0.003556754 -0.001539455 0.022812361 0.004169926 0.000468697 0.004181446 -0.015592103 0.013473316 -0.002316731 0.000702387 -0.004774865 -0.001381359 -0.002110122 0.002908795 0.004604726 -0.002235439 -0.000918862 -0.000083261 0.006856582 -0.000277989 0.002295127 0.001806491 0.002649485 0.006309892 0.000096507 0.001300884 0.002277767 -0.004117651 -0.001870350 0.002475357 0.004661217 0.002003161 -0.002317595 0.003733239 0.001964157 -0.001976782 0.001036517 0.000596472 -0.000953508 -0.001348348 -0.000553267 0.004062201 -0.025913542 0.020280154 0.058908833 0.013803301 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1128.73497125183 -1128.73498146517 -0.000010213333 -1128.73498142276 0.000000042405 -1128.73498150938 -0.000000086618 -1128.73498152381 -0.000000014429 -1128.73498152720 -0.000000003396 -1128.73498152743 -0.000000000222 -1128.73498152746 -0.000000000039 -1128.73498152744 0.000000000025 -1128.73498153 9 1.124114112829e+03 -4.825644584259e+03 1.485983722787e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 -100.700569 -18.808359 -18.759406 -14.055755 -10.058973 -10.007355 -9.970252 -9.965696 -9.926695 -9.926267 -9.922817 -9.920427 -9.915220 -9.914225 -9.904035 -9.897519 -9.179579 -7.005327 -6.991582 -6.991324 -1.015329 -0.938467 -0.882527 -0.808191 -0.765428 -0.749471 -0.695906 -0.680696 -0.673071 -0.639554 -0.601151 -0.580902 -0.563372 -0.535375 -0.518455 -0.492220 -0.467415 -0.439575 -0.433877 -0.422331 -0.413917 -0.409940 -0.404580 -0.394957 -0.385601 -0.365058 -0.359793 -0.356777 -0.343932 -0.343505 -0.328323 -0.327355 -0.321808 -0.310772 -0.267222 -0.265956 -0.262436 -0.253188 -0.249472 -0.242498 -0.231905 -0.200663 -0.054541 -0.053441 -0.026411 -0.013195 -0.004325 0.002057 0.054813 0.069537 0.080297 0.091901 0.095483 0.098186 0.111305 0.116672 0.127708 0.145025 0.145978 0.152716 0.156873 0.161070 0.165278 0.171809 0.178907 0.183100 0.191253 0.203996 0.213264 0.216036 0.245713 0.252487 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15.954971 15.955058 15.954872 15.950501 15.954528 15.956299 15.955462 15.955690 21.398096 20.479113 20.497572 20.497509 2.399198 2.744308 2.029964 1.913147 2.026061 1.934004 1.616125 1.962605 1.860246 1.368128 1.815505 1.467977 1.635490 1.638954 1.574779 1.413147 1.341876 1.755138 1.353932 1.544527 1.449491 1.505782 1.415339 1.316026 1.621391 1.352093 1.165818 1.161115 1.670426 1.473859 1.326017 1.526247 1.714185 1.692440 2.380712 2.138463 2.117084 1.463575 1.396679 1.150292 2.210691 1.775659 1.842289 1.403236 1.757840 2.647494 2.138101 1.488586 1.370389 2.147608 1.555494 1.807975 1.220114 1.360602 1.162426 1.678295 1.499656 1.362419 1.421938 1.527872 1.293469 0.854132 1.461689 1.167200 1.366511 1.077985 1.235894 1.339460 0.988958 1.630745 1.344085 2.258518 1.675647 1.683137 1.470962 1.612898 1.570473 1.460844 1.746934 1.499878 1.333012 1.254968 1.455709 1.300675 1.373796 1.808738 1.783095 1.498364 2.037880 2.282758 2.362988 1.700819 1.882328 1.909054 2.234207 2.476406 1.614425 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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 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 -100.70057 -18.80836 -18.75941 -14.05575 -10.05897 -10.00735 -9.97025 -9.96570 -9.92669 -9.92627 -9.92282 -9.92043 -9.91522 -9.91422 -9.90404 -9.89752 -9.17958 -7.00533 -6.99158 -6.99132 -1.01533 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74383 1.22403 0.97454 1.01046 1.08710 0.92839 1.78276 1.80217 1.80265 0.22886 0.22746 0.22784 0.66888 0.91486 0.91641 0.58576 0.95491 0.98267 1.13241 0.85927 0.94703 0.91474 0.95727 1.17186 1.28121 0.18658 0.40253 0.48457 1.13251 0.85917 0.97308 0.85931 1.29195 1.03124 1.06247 0.43386 0.24363 0.37761 1.15908 0.83119 0.81972 0.74227 0.96307 1.02065 1.15399 0.11741 0.22863 0.42832 1.17455 0.81386 0.75495 0.49574 0.70486 0.87304 0.91349 0.01673 0.02672 0.02395 1.17424 0.81425 0.72785 0.70607 0.90102 0.87621 0.93644 0.18130 0.15757 0.22485 1.17423 0.81431 0.72636 0.70664 0.94021 0.94466 0.83438 0.21846 0.23072 0.11049 1.17439 0.81414 0.76623 0.29762 0.81287 0.92743 0.83172 -0.08849 -0.16071 0.14012 1.17450 0.81431 0.80097 0.14483 0.82586 0.84506 0.79913 0.07701 0.08981 0.13721 1.17454 0.81391 0.76025 0.25689 0.80875 0.88821 0.84634 0.16262 -0.01986 0.05658 1.17434 0.81413 0.74801 0.54653 0.90959 0.90393 0.81397 0.10651 0.17353 0.24390 1.17434 0.81410 0.75209 0.54995 0.93404 0.89877 0.79374 0.06701 0.12719 0.22371 1.17438 0.81411 0.75442 0.51299 0.92603 0.89612 0.79359 0.05804 0.05016 0.20406 1.17439 0.81408 0.75376 0.53230 0.90903 0.91641 0.78886 -0.03788 0.13497 0.21029 1.17449 0.81402 0.74863 0.64466 0.75517 0.92555 0.85693 -0.03986 0.02484 0.21554 1.17454 0.81406 0.74288 0.56876 0.77554 0.91078 0.86049 0.23429 0.20077 0.21902 0.50875 0.26444 0.50855 0.25103 0.50790 0.27205 0.50841 0.27015 0.50542 0.21379 0.50789 0.26987 0.48981 0.17927 0.51448 0.25569 0.50512 0.18939 0.51160 0.23334 0.51123 0.23408 0.49870 0.21790 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 Cl O O N C C C C C C C C C C C C H H H H H H H H H H H H -0.063573 -0.337469 -0.264824 -0.464315 0.202121 -0.699802 -0.700469 0.484684 0.291310 0.251770 -0.434439 -0.334942 -0.183900 -0.196201 -0.119961 -0.501131 0.226807 0.240423 0.220050 0.221439 0.280792 0.222235 0.330911 0.229837 0.305492 0.255063 0.254689 0.283402 0.00000 1.26450597e+00 1.04162747e+00 2.51279933e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2141 2.6476 0.6387 4.2128 -103.9442 -92.3968 -99.9322 -1.8247 -1.6167 0.4219 -5.1865 6.3609 -1.1744 -1.8247 -1.6167 0.4219 245.9729 8.2510 10.2353 31.5926 18.6263 2.3588 51.2650 -2.0430 18.4506 -24.0998 -8158.2980 -648.3887 -412.8991 -138.3850 -4.4769 -103.8942 -25.8887 57.1134 -28.8091 -1317.0593 -1357.2804 -156.1968 -11.1397 56.6729 -48.5498 0 -1128.7349815 6.214E-9 1.533E-5 -3.8560004,4.7291716,-0.8731712,-1.3566191,-1.2019638,0.3136525 C01 [X(C12H12Cl1N1O2)] 1.264506 1.0416275 0.2512799 @ 0.000033858 0.000004904 -0.000003106 0.000011528 0.000031092 -0.000010831 -0.000016326 0.000031024 0.000008618 -0.000023910 -0.000026297 0.000009026 -0.000004326 0.000008361 0.000010834 -0.000013210 -0.000005678 0.000000899 0.000016241 0.000001835 -0.000011923 0.000022831 0.000006890 -0.000011666 -0.000038529 -0.000032270 -0.000007568 0.000025053 -0.000058725 0.000048251 -0.000020148 -0.000005868 -0.000005446 -0.000009053 0.000010639 0.000008662 0.000012148 -0.000006327 -0.000005915 0.000006426 0.000015047 0.000004499 -0.000014143 -0.000009577 -0.000005311 -0.000002054 0.000023807 -0.000013765 0.000000354 -0.000006491 0.000004237 0.000001715 -0.000003536 -0.000009548 -0.000003956 0.000002182 0.000000330 0.000006773 -0.000004652 0.000003257 0.000009404 0.000006874 0.000011824 -0.000002393 -0.000002652 -0.000000519 0.000007908 0.000004727 0.000003107 -0.000005272 -0.000005313 -0.000006006 0.000003502 -0.000005955 -0.000002141 0.000000341 -0.000001464 -0.000004994 0.000000106 -0.000001213 -0.000000951 -0.000004868 0.000028634 -0.000013852 225.5868999999999 AuxInfo=1/0/N:16,6,7,10,13,14,11,12,15,8,9,5,1,4,3,2/E:(2,3)(5,6)(7,8)/CRV:1.2,4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:28ClOO1NCCCC3C3C2C3C3C3C3C3C2HHHHHHHHHHHH/rB:;;;s2;s5;s5;s4;s2s3s4;s5;s8;s8;s11;s12;s1s13s14;s10;s6;s6;s6;s7;s7;s7;s4;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000281322 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H12ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 225.5868999999999 0 1 AuxInfo=1/0/N:16,6,7,10,13,14,11,12,15,8,9,5,1,4,3,2/E:(2,3)(5,6)(7,8)/CRV:1.2,4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:28ClOO1NCCCC3C3C2C3C3C3C3C3C2HHHHHHHHHHHH/rB:;;;s2;s5;s5;s4;s2s3s4;s5;s8;s8;s11;s12;s1s13s14;s10;s6;s6;s6;s7;s7;s7;s4;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22202.inp" -scrdir="/scratch/" chk=000281322-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 000281322 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 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 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000128 0.000031 0.027863 0.009660 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.501240e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1086.8117696589 192 444 192 62 62 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 28 28 28 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 0 225.5868999999999 AuxInfo=1/0/N:16,6,7,10,13,14,11,12,15,8,9,5,1,4,3,2/E:(2,3)(5,6)(7,8)/CRV:1.2,4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:28ClOO1NCCCC3C3C2C3C3C3C3C3C2HHHHHHHHHHHH/rB:;;;s2;s5;s5;s4;s2s3s4;s5;s8;s8;s11;s12;s1s13s14;s10;s6;s6;s6;s7;s7;s7;s4;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.262114 0.000000 7.054189 2.375314 0.000000 6.058115 2.247250 2.369205 0.000000 9.557620 1.520857 2.904798 3.682445 0.000000 10.637051 2.384901 4.366354 4.591049 1.543330 0.000000 9.855615 2.510037 3.060394 4.338225 1.545291 2.558572 0.000000 4.639635 3.635710 3.019472 1.419924 5.003833 6.001001 5.506217 0.000000 7.030783 1.411431 1.253577 1.389303 2.527407 3.731860 3.089488 2.521228 0.000000 9.739804 2.453347 3.028337 4.204876 1.478896 2.484343 2.509367 5.378728 3.004234 0.000000 4.107413 4.630190 4.417236 2.428325 6.102454 6.885879 6.698441 1.421180 3.758084 6.553089 0.000000 4.117320 4.400261 2.937983 2.495962 5.537481 6.766182 5.809168 1.420806 3.043040 5.711137 2.456108 0.000000 2.796908 5.970975 5.419779 3.731059 7.408544 8.266651 7.917223 2.459278 4.970781 7.777037 1.409224 2.841367 0.000000 2.799568 5.791453 4.296056 3.769575 6.948483 8.165604 7.178416 2.449014 4.450463 7.080394 2.822084 1.411090 2.455194 0.000000 1.825591 6.439570 5.351532 4.232688 7.753948 8.812476 8.106476 2.814046 5.229599 7.986751 2.426105 2.437829 1.408226 1.407240 0.000000 10.121317 3.547366 3.679850 4.988925 2.709447 3.529830 3.596082 6.012917 3.860584 1.231775 7.192930 6.194302 8.330094 7.483390 8.439613 0.000000 10.660581 2.602419 4.724611 4.651968 2.178346 1.103306 2.776921 6.052101 3.965528 3.434401 6.823432 6.916869 8.212240 8.288242 8.843386 4.560486 0.000000 10.589968 2.606695 4.719764 4.587430 2.188438 1.101994 3.514970 5.985661 3.940043 2.725292 6.740605 6.866205 8.130220 8.233091 8.773692 3.567734 1.795854 0.000000 11.623621 3.373537 5.078335 5.611959 2.179117 1.103091 2.825282 7.005032 4.633843 2.759644 7.948409 7.672980 9.317191 9.082175 9.804074 3.607393 1.796892 1.792711 0.000000 9.860349 2.702634 3.541796 4.381980 2.178449 2.786941 1.104222 5.540917 3.351546 3.451442 6.611440 5.965829 7.837760 7.299098 8.119223 4.611160 2.548766 3.784746 3.170330 0.000000 9.244094 2.821326 2.422863 4.178554 2.192693 3.515677 1.099691 5.144282 2.867327 2.750776 6.444476 5.191963 7.548274 6.509201 7.557537 3.658991 3.787542 4.356386 3.827791 1.800412 0.000000 10.903337 3.462250 3.991499 5.404053 2.176458 2.800665 1.104188 6.580174 4.125017 2.796517 7.785151 6.831143 9.005130 8.192850 9.166017 3.694696 3.119723 3.817675 2.616893 1.793748 1.793444 0.000000 6.560155 2.264215 3.217280 1.022214 3.781056 4.352335 4.610949 2.098468 2.041187 4.454099 2.572524 3.392458 3.978638 4.547110 4.763846 5.304681 4.293669 4.206938 5.435475 4.533870 4.682990 5.648127 0.000000 4.964013 4.593148 4.927287 2.645392 6.109958 6.657261 6.831549 2.188457 4.032956 6.673619 1.096870 3.452359 2.167110 3.918938 3.418432 7.380709 6.507028 6.413623 7.751006 6.661683 6.752021 7.904540 2.341984 0.000000 4.978586 4.165023 2.221117 2.745565 5.059011 6.429070 5.184510 2.179203 2.754134 5.113129 3.444605 1.091570 3.932921 2.179020 3.431015 5.538961 6.673398 6.638572 7.235511 5.469585 4.436873 6.138480 3.755215 4.354340 0.000000 2.929274 6.802387 6.456167 4.605676 8.280468 9.021796 8.841549 3.451950 5.915131 8.692379 2.178402 3.934953 1.093597 3.445451 2.179132 9.256119 8.908533 8.818832 10.096628 8.702504 8.536510 9.934920 4.672608 2.498842 5.026511 0.000000 2.928239 6.525988 4.732494 4.664115 7.545997 8.861828 7.648659 3.441295 5.133506 7.569911 3.915876 2.174361 3.443545 1.093814 2.174908 7.876728 9.036587 8.990394 9.714765 7.833957 6.861439 8.605592 5.517770 5.012716 2.511553 4.345229 0.000000 10.533583 4.554377 4.429957 5.786411 3.784131 4.531858 4.599172 6.683334 4.728746 2.306135 7.849463 6.746057 8.903516 7.946739 8.929806 1.074716 5.589879 4.469798 4.512321 5.643917 4.562933 4.605712 6.143679 8.087923 6.063300 9.828985 8.254642 0.000000 C12H12ClNO2 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 0 225.5868999999999 AuxInfo=1/0/N:16,6,7,10,13,14,11,12,15,8,9,5,1,4,3,2/E:(2,3)(5,6)(7,8)/CRV:1.2,4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1/rA:28ClOO1NCCCC3C3C2C3C3C3C3C3C2HHHHHHHHHHHH/rB:;;;s2;s5;s5;s4;s2s3s4;s5;s8;s8;s11;s12;s1s13s14;s10;s6;s6;s6;s7;s7;s7;s4;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5158451 0.1605420 0.1545598 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= 7750 NPrTT= 39152 LenC2= 6676 LenP2D= 21779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.66D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 183 183 183 183 183 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1128.39393329887 -1128.31981447576 0.074118823108 -1128.57778346854 -0.257968992782 -1128.57493938025 0.002844088292 -1128.69615995894 -0.121220578690 -1128.73274128476 -0.036581325818 -1128.73393324146 -0.001191956698 -1128.73475764381 -0.000824402353 -1128.73483660819 -0.000078964378 -1128.73483798918 -0.000001380995 -1128.73497837976 -0.000140390584 -1128.73497800413 0.000000375639 -1128.73497865701 -0.000000652885 -1128.73497872120 -0.000000064189 -1128.73497873863 -0.000000017430 -1128.73497874207 -0.000000003438 -1128.73497874213 -0.000000000061 -1128.73497874211 0.000000000020 -1128.73497874214 -0.000000000032 -1128.73497874 19 1.124114045777e+03 -4.825644437061e+03 1.485983642883e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 939524096 MDV= 767739623 LenX= 767739623 LenY= 767702318 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= 18528 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255545. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.26D-15 1.15D-09 XBig12= 3.95D+02 1.48D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.26D-15 1.15D-09 XBig12= 1.26D+02 2.20D+00. 84 vectors produced by pass 2 Test12= 9.26D-15 1.15D-09 XBig12= 8.28D-01 1.93D-01. 84 vectors produced by pass 3 Test12= 9.26D-15 1.15D-09 XBig12= 8.95D-04 5.64D-03. 64 vectors produced by pass 4 Test12= 9.26D-15 1.15D-09 XBig12= 1.11D-07 3.05D-05. 9 vectors produced by pass 5 Test12= 9.26D-15 1.15D-09 XBig12= 1.05D-11 3.58D-07. 3 vectors produced by pass 6 Test12= 9.26D-15 1.15D-09 XBig12= 2.27D-15 7.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 412 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.181 0.912 138.953 1.197 -0.708 94.938 365.041 3.073 293.926 0.993 -5.345 158.237 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1397.400S 2018-03-23T18:51:01.000+01:00 -100.70057 -18.80836 -18.75940 -14.05576 -10.05897 -10.00736 -9.97025 -9.96570 -9.92669 -9.92627 -9.92282 -9.92044 -9.91522 -9.91424 -9.90404 -9.89752 -9.17958 -7.00533 -6.99158 -6.99132 -1.01533 -0.93847 -0.88253 -0.80819 -0.76543 -0.74947 -0.69590 -0.68070 -0.67308 -0.63955 -0.60115 -0.58090 -0.56337 -0.53538 -0.51846 -0.49222 -0.46742 -0.43958 -0.43388 -0.42233 -0.41392 -0.40994 -0.40458 -0.39496 -0.38560 -0.36506 -0.35979 -0.35678 -0.34393 -0.34350 -0.32832 -0.32735 -0.32181 -0.31077 -0.26722 -0.26596 -0.26243 -0.25319 -0.24948 -0.24250 -0.23190 -0.20066 -0.05454 -0.05344 -0.02641 -0.01319 -0.00433 0.00205 0.05481 0.06954 0.08029 0.09190 0.09548 0.09819 0.11130 0.11667 0.12771 0.14502 0.14598 0.15271 0.15686 0.16105 0.16528 0.17181 0.17891 0.18310 0.19124 0.20400 0.21327 0.21604 0.24572 0.25248 0.25942 0.26634 0.26749 0.27087 0.28861 0.29596 0.29757 0.30724 0.32046 0.32172 0.32381 0.32699 0.33602 0.34588 0.35864 0.36430 0.37288 0.37885 0.38320 0.39365 0.39459 0.40560 0.41152 0.41642 0.43052 0.44422 0.45046 0.47372 0.47692 0.49071 0.51303 0.51657 0.54777 0.55865 0.56624 0.59937 0.60252 0.60904 0.61749 0.62222 0.65356 0.67969 0.68911 0.72881 0.74292 0.76833 0.78435 0.79081 0.82090 0.83860 0.83961 0.87060 0.88301 0.90527 0.90872 0.93326 0.94742 0.95221 0.96284 0.97960 1.00379 1.02555 1.04215 1.07262 1.08912 1.09720 1.12103 1.12640 1.15651 1.17968 1.20702 1.24539 1.27443 1.28413 1.31915 1.36386 1.41799 1.46436 1.71267 1.77037 5.87721 5.90839 5.91195 8.80754 22.25599 22.36751 22.38791 22.51288 22.55848 22.56507 22.61070 22.61966 22.63286 22.67789 22.75572 22.75941 31.48551 41.53541 41.54772 217.70906 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 Cl O O N C C C C C C C C C C C C H H H H H H H H H H H H -0.063560 -0.337416 -0.264851 -0.464327 0.201903 -0.699802 -0.700432 0.484818 0.291363 0.251828 -0.434390 -0.335078 -0.183884 -0.196197 -0.120019 -0.501098 0.226820 0.240425 0.220059 0.221445 0.280797 0.222246 0.330919 0.229841 0.305476 0.255057 0.254684 0.283376 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 Cl O O N C C C C C C C C C C C C -0.063560 -0.337416 -0.264851 -0.133408 0.201903 -0.012497 0.024056 0.484818 0.291363 0.251828 -0.204549 -0.029603 0.071172 0.058487 -0.120019 -0.217722 0.00000 -1.28444706e+00 1.03531728e+00 -1.59065098e-01 2.39181044e+02 9.12300787e-01 1.38952915e+02 1.19701525e+00 -7.07555685e-01 9.49378444e+01 -4.6741 0.0012 0.0015 0.0018 3.6930 5.1338 29.5626 35.7544 65.5751 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 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 29.5279 35.4194 65.5708 71.0571 105.6785 138.7096 158.1812 168.8862 187.9728 206.6697 221.8829 257.9496 272.1770 327.0356 327.8756 356.7519 363.1896 390.6501 410.9753 422.1145 504.7146 532.2966 548.3575 622.1389 630.8359 633.1662 640.3132 675.9034 695.3092 701.6909 708.9287 725.3658 795.3914 813.4750 841.3293 863.0903 930.4062 936.5502 946.9451 973.7924 974.4708 994.0913 1010.1105 1073.9124 1113.3343 1121.2691 1167.1222 1185.5865 1201.9396 1235.2243 1261.3516 1296.7289 1368.5881 1374.9161 1393.7496 1402.8212 1450.4762 1464.4811 1467.6986 1477.9318 1490.5629 1505.7731 1594.1953 1609.9681 1663.7549 2138.5026 2999.4858 3003.7687 3094.5036 3108.7569 3115.6433 3125.3240 3131.8038 3165.1923 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2.8425 1.3780 3.1925 8.6348 9.5237 13.8622 16.2241 5.4903 5.5017 6.2067 6.2660 6.2974 6.2740 6.3581 6.4387 6.4914 6.5786 8.0221 7.9675 0.5248 0.1634 1.3964 2.0567 2.2398 1.0391 1.3396 2.6000 2.5483 0.0694 1.0975 0.0323 7.5672 3.6531 0.4706 3.6903 1.1229 3.7035 0.1723 23.3500 37.8492 3.4742 4.2131 2.9942 71.6231 26.9694 41.5516 61.2851 38.7390 2.0676 22.0634 2.9247 22.3471 43.2673 61.4203 9.9954 6.4859 1.1757 7.8147 367.0084 21.9409 1.2139 17.9148 80.9409 275.6750 275.3018 103.1342 7.2687 14.6571 59.5404 6.7314 16.1519 126.1864 32.1657 28.2043 29.7610 12.2144 1.6942 2.4748 25.9403 15.2523 722.0012 27.0190 46.8311 212.1633 1.4494 12.7471 21.8681 15.0259 34.4587 19.8920 13.6729 5.4900 2.6060 2.8514 5.6901 60.1663 32.2531 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.03 0.06 0.17 0.02 -0.03 -0.11 0.01 -0.06 -0.20 0.01 -0.05 -0.16 0.01 0.01 0.05 0.02 0.04 0.14 0.15 0.04 0.08 0.01 -0.03 -0.12 0.01 -0.05 -0.16 -0.14 0.00 0.09 0.01 0.00 -0.01 0.01 -0.05 -0.17 0.02 0.03 0.07 0.02 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