Gaussian 09 GINC-KIMIK2019 CBGUSER 000291136 EM64L-G09RevD.01 11-Apr-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 278.2223999999998 0 1 AuxInfo=1/0/N:20,15,14,12,11,16,19,18,17,8,13,9,10,7,5,6,2,3,4,1/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1,19.1/rA:31SO1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s3s4;;s5;s1s8;s1;s9;s8;s6s10;s11;s12s14;s10;s2s5;s7s13;s7s16;s17;s11;s12;s5;s14;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16828.inp" -scrdir="/scratch/" chk=000291136.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 000291136 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 16 16 17 18 19 20 20 20 9 10 17 6 6 8 17 23 13 18 19 9 12 11 13 16 14 21 15 22 18 15 24 25 19 26 20 27 28 29 30 31 1.7552 1.7534 1.2124 1.2161 1.2366 1.423 1.4209 1.0284 1.4548 1.3454 1.3718 1.4108 1.4122 1.3985 1.4079 1.3995 1.3935 1.0925 1.3909 1.0968 1.4189 1.4032 1.0875 1.0917 1.3974 1.0929 1.5017 1.1021 1.0994 1.0992 1.1042 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 8 8 17 3 3 4 18 5 5 9 1 1 8 1 1 13 9 9 14 8 8 15 6 6 10 11 11 15 12 12 14 10 10 19 2 2 5 7 7 13 7 7 16 17 17 17 29 29 30 1 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 10 17 23 23 4 13 13 19 9 12 12 8 11 11 13 16 16 14 21 21 15 22 22 10 18 18 15 24 24 14 25 25 19 26 26 5 20 20 13 27 27 16 28 28 29 30 31 30 31 31 102.9217 126.0028 116.3886 117.5853 124.8694 119.706 115.4235 118.5792 119.1497 121.9148 118.935 121.1279 118.2045 120.5452 114.9513 126.2604 118.7875 120.1648 120.0004 119.8348 119.8838 120.11 120.0062 118.3503 122.1152 119.5344 119.535 120.3923 120.0724 120.9276 119.4409 119.6313 118.4029 120.9499 120.6472 122.5516 124.1122 113.3349 121.4602 117.9758 120.564 123.2349 115.2363 121.5288 112.6433 109.7744 112.7597 106.7068 107.8623 106.7507 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 17 17 23 23 8 8 23 23 3 3 4 4 19 19 18 18 5 5 12 12 5 5 9 9 1 1 8 8 1 1 16 16 1 1 13 13 9 9 21 21 8 8 22 22 6 6 10 10 11 11 24 24 10 10 26 26 2 2 2 5 5 5 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 9 9 10 10 8 8 8 8 17 17 17 17 13 13 13 13 18 18 19 19 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 14 14 14 14 15 15 15 15 18 18 18 18 15 15 15 15 19 19 19 19 20 20 20 20 20 20 8 11 13 16 9 12 9 12 2 20 2 20 10 18 10 18 13 27 16 28 1 11 1 11 15 22 15 22 14 21 14 21 6 18 6 18 19 26 19 26 15 24 15 24 14 25 14 25 7 27 7 27 12 25 12 25 7 28 7 28 29 30 31 29 30 31 -94.1119 89.8885 179.6806 -0.6547 173.1548 -7.1055 -8.6528 171.0869 -1.8788 178.523 179.9481 0.35 179.6512 -0.2793 -0.7111 179.3584 -0.1481 179.8986 -0.0303 179.9768 2.702 178.6084 -177.0456 -1.1392 -178.9553 1.0512 0.7849 -179.2085 176.7972 -3.1555 0.7733 -179.1793 -0.5994 179.3329 179.7091 -0.3585 -179.4653 0.4744 0.1878 -179.8725 -0.0422 -179.8619 179.9105 0.0909 -0.0692 179.784 179.9243 -0.2226 -179.7242 0.2278 0.3461 -179.7019 -0.3099 179.8373 179.5103 -0.3425 0.0086 -179.999 -179.9313 0.0611 119.2348 0.4858 -118.393 -61.1743 -179.9233 61.1979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 186 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 31 31 31 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= 10731 NPrTT= 55067 LenC2= 9461 LenP2D= 30218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.93D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00740 0.00968 0.00972 0.01105 0.01292 0.01404 0.01424 0.01638 0.01777 0.01831 0.01905 0.01954 0.01980 0.02053 0.02065 0.02086 0.02089 0.02103 0.02111 0.02120 0.02139 0.02143 0.02152 0.02209 0.03715 0.07188 0.07501 0.09575 0.14826 0.15458 0.15989 0.15999 0.16000 0.16000 0.16000 0.16005 0.16007 0.16013 0.16359 0.19449 0.21304 0.22009 0.22532 0.22765 0.23121 0.23471 0.24404 0.24719 0.24950 0.24995 0.25007 0.25299 0.26516 0.28815 0.32127 0.33132 0.33443 0.33739 0.33773 0.33822 0.33911 0.33955 0.34487 0.34552 0.34620 0.35116 0.36537 0.37636 0.39925 0.41064 0.41446 0.41924 0.43018 0.43632 0.44139 0.44946 0.45300 0.45511 0.46175 0.47106 0.49748 0.54724 0.55296 0.68869 0.77147 0.90775 0.98323 RFO step: Lambda=-7.73793926D-08. 1 2 3 0.00245694 0.00000246 0.00000000 0.00000110 0.00000017 0.00000017 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 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 3.51522 3.48297 2.38854 2.43731 2.45159 2.67457 2.65152 1.94134 2.78350 2.56156 2.59283 2.70372 2.69109 2.66605 2.69382 2.68152 2.66867 2.06890 2.66402 2.06231 2.68621 2.67228 2.06796 2.07024 2.65983 2.06555 2.88503 2.06735 2.06944 2.08944 2.07699 2.08952 1.75514 2.24774 1.99832 2.03674 2.16043 2.07126 2.05149 2.02883 2.07102 2.14454 2.06762 2.10404 2.06624 2.10938 2.14356 2.11841 2.02115 2.09912 2.07878 2.10529 2.09407 2.06898 2.12013 2.13586 2.04727 2.10005 2.07837 2.09651 2.10830 2.11753 2.07354 2.09209 2.09580 2.09770 2.08967 2.15778 2.14629 1.97911 2.15431 2.05493 2.07394 2.16622 2.02053 2.09643 1.94184 1.89660 1.94219 1.89942 1.88387 1.89909 -1.58510 1.64585 -3.13505 -0.00521 3.08826 -0.05538 -0.08410 3.05545 -0.01854 3.12473 -3.12880 0.01448 3.13032 -0.01333 -0.01437 3.12518 -0.00211 3.13945 -0.00043 -3.14104 0.06403 3.11404 -3.07561 -0.02560 -3.12711 0.01355 0.01244 -3.13008 3.07423 -0.06951 0.02228 -3.12145 -0.01293 3.13078 3.13980 0.00032 -3.13329 0.00156 -0.00266 3.13220 -0.00540 3.13953 3.13836 0.00011 0.00402 3.13842 -3.13662 -0.00222 -3.13740 0.00423 0.00218 -3.13937 -0.00773 3.14113 3.13050 -0.00382 0.00289 -3.13972 -3.13200 0.00858 2.09747 0.00655 -2.08417 -1.04580 -3.13672 1.05575 -0.00001 -0.00005 -0.00001 0.00000 0.00014 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00003 -0.00001 -0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00013 0.00003 0.00005 0.00001 0.00001 -0.00005 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00001 -0.00004 -0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00007 -0.00005 -0.00002 -0.00003 0.00000 0.00003 -0.00002 -0.00002 0.00006 -0.00005 -0.00002 -0.00003 0.00005 0.00004 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00003 0.00002 -0.00005 -0.00001 0.00006 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00002 0.00003 -0.00008 0.00004 -0.00004 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00004 -0.00002 0.00003 0.00001 0.00004 0.00003 0.00001 -0.00024 -0.00018 -0.00007 -0.00008 -0.00003 -0.00004 -0.00005 0.00009 -0.00009 0.00005 -0.00006 -0.00007 -0.00004 -0.00006 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00001 -0.00002 -0.00001 -0.00004 0.00000 -0.00002 -0.00003 -0.00004 0.00003 0.00004 -0.00003 -0.00001 -0.00005 -0.00007 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 0.00003 0.00001 -0.00011 -0.00011 -0.00013 -0.00015 -0.00029 -0.00004 -0.00004 0.00018 -0.00003 0.00010 -0.00002 0.00008 -0.00003 0.00000 0.00011 -0.00005 0.00003 0.00013 -0.00001 -0.00006 0.00003 0.00000 0.00000 -0.00009 0.00003 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00004 -0.00001 0.00001 0.00001 0.00002 0.00004 -0.00003 0.00015 -0.00012 -0.00003 0.00003 0.00000 -0.00008 0.00007 -0.00017 0.00009 0.00013 0.00003 -0.00015 0.00006 0.00012 -0.00017 0.00008 -0.00008 0.00000 -0.00002 0.00003 -0.00001 0.00007 -0.00014 0.00007 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00011 -0.00018 0.00007 -0.00005 0.00018 -0.00013 0.00006 0.00004 -0.00010 0.00001 0.00007 -0.00009 -0.00006 0.00016 -0.00011 0.00001 0.00004 -0.00004 -0.00096 -0.00107 -0.00211 -0.00174 0.00018 0.00033 0.00009 0.00024 -0.00006 -0.00012 0.00003 -0.00003 -0.00048 -0.00072 -0.00045 -0.00070 -0.00001 0.00044 -0.00007 -0.00011 0.00002 0.00013 -0.00013 -0.00001 -0.00009 -0.00022 0.00006 -0.00007 0.00009 0.00008 -0.00003 -0.00004 -0.00036 -0.00011 -0.00071 -0.00046 0.00004 -0.00011 0.00038 0.00023 0.00003 0.00000 0.00004 0.00001 -0.00006 -0.00006 0.00007 0.00008 0.00053 0.00008 0.00029 -0.00017 0.00002 0.00001 0.00004 0.00004 -0.00012 -0.00009 0.00002 0.00006 0.00040 0.00032 0.00033 0.00046 0.00039 0.00039 -0.00006 -0.00016 -0.00001 0.00001 0.00019 -0.00002 0.00005 -0.00001 0.00005 -0.00001 0.00001 0.00010 -0.00004 -0.00001 0.00006 -0.00001 -0.00006 0.00002 -0.00001 0.00000 -0.00010 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00005 0.00004 0.00009 -0.00013 -0.00006 0.00004 0.00002 -0.00010 0.00006 -0.00010 0.00005 0.00011 0.00000 -0.00010 0.00010 0.00009 -0.00018 0.00006 -0.00008 0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00015 0.00013 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00009 -0.00015 0.00006 -0.00001 0.00011 -0.00009 0.00003 0.00005 -0.00008 0.00004 0.00006 -0.00010 -0.00009 0.00013 -0.00013 0.00004 0.00005 0.00001 -0.00093 -0.00106 -0.00236 -0.00193 0.00011 0.00024 0.00006 0.00019 -0.00011 -0.00003 -0.00006 0.00002 -0.00053 -0.00079 -0.00050 -0.00076 -0.00003 0.00046 -0.00007 -0.00010 0.00001 0.00014 -0.00013 0.00001 -0.00009 -0.00024 0.00005 -0.00011 0.00008 0.00006 -0.00006 -0.00008 -0.00033 -0.00007 -0.00074 -0.00047 -0.00002 -0.00018 0.00039 0.00022 0.00003 0.00001 0.00006 0.00003 -0.00007 -0.00006 0.00009 0.00010 0.00056 0.00008 0.00031 -0.00018 0.00003 0.00002 0.00006 0.00005 -0.00012 -0.00009 0.00004 0.00008 0.00043 0.00035 0.00035 0.00035 0.00028 0.00027 3.51516 3.48281 2.38853 2.43732 2.45178 2.67455 2.65157 1.94133 2.78356 2.56155 2.59283 2.70381 2.69105 2.66604 2.69388 2.68152 2.66861 2.06892 2.66401 2.06231 2.68612 2.67227 2.06796 2.07024 2.65983 2.06556 2.88502 2.06738 2.06943 2.08944 2.07698 2.08953 1.75519 2.24778 1.99841 2.03661 2.16037 2.07130 2.05152 2.02873 2.07108 2.14443 2.06767 2.10415 2.06624 2.10929 2.14366 2.11850 2.02097 2.09918 2.07870 2.10531 2.09406 2.06898 2.12014 2.13589 2.04712 2.10018 2.07838 2.09650 2.10830 2.11752 2.07355 2.09209 2.09589 2.09755 2.08972 2.15776 2.14640 1.97902 2.15434 2.05498 2.07386 2.16625 2.02059 2.09634 1.94175 1.89673 1.94206 1.89946 1.88392 1.89909 -1.58603 1.64479 -3.13741 -0.00713 3.08837 -0.05513 -0.08404 3.05564 -0.01865 3.12470 -3.12886 0.01450 3.12978 -0.01412 -0.01486 3.12442 -0.00213 3.13990 -0.00049 -3.14115 0.06404 3.11419 -3.07573 -0.02559 -3.12719 0.01331 0.01250 -3.13019 3.07432 -0.06945 0.02222 -3.12154 -0.01326 3.13071 3.13906 -0.00015 -3.13331 0.00138 -0.00228 3.13242 -0.00537 3.13953 3.13843 0.00014 0.00394 3.13835 -3.13652 -0.00212 -3.13684 0.00430 0.00249 -3.13955 -0.00770 3.14115 3.13056 -0.00377 0.00276 -3.13981 -3.13196 0.00865 2.09790 0.00690 -2.08382 -1.04545 -3.13644 1.05602 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000016 0.009720 0.002457 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.577516e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 4 5 5 5 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 16 16 17 18 19 20 20 20 9 10 17 6 6 8 17 23 13 18 19 9 12 11 13 16 14 21 15 22 18 15 24 25 19 26 20 27 28 29 30 31 1.8602 1.8431 1.264 1.2898 1.2973 1.4153 1.4031 1.0273 1.473 1.3555 1.3721 1.4307 1.4241 1.4108 1.4255 1.419 1.4122 1.0948 1.4097 1.0913 1.4215 1.4141 1.0943 1.0955 1.4075 1.093 1.5267 1.094 1.0951 1.1057 1.0991 1.1057 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 8 8 17 3 3 4 18 5 5 9 1 1 8 1 1 13 9 9 14 8 8 15 6 6 10 11 11 15 12 12 14 10 10 19 2 2 5 7 7 13 7 7 16 17 17 17 29 29 30 1 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 10 17 23 23 4 13 13 19 9 12 12 8 11 11 13 16 16 14 21 21 15 22 22 10 18 18 15 24 24 14 25 25 19 26 26 5 20 20 13 27 27 16 28 28 29 30 31 30 31 31 100.5623 128.7862 114.4955 116.6968 123.7836 118.6744 117.5418 116.2434 118.6609 122.8729 118.4661 120.5526 118.3866 120.8588 122.817 121.3762 115.8036 120.2705 119.1052 120.6242 119.9815 118.5439 121.4746 122.376 117.3 120.3239 119.0818 120.1214 120.7965 121.3257 118.8051 119.8679 120.0806 120.1891 119.7292 123.6316 122.9736 113.3947 123.4329 117.7389 118.8281 124.1152 115.7679 120.1168 111.2592 108.6675 111.2794 108.8289 107.938 108.8097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 9 9 17 17 23 23 8 8 23 23 3 3 4 4 19 19 18 18 5 5 12 12 5 5 9 9 1 1 8 8 1 1 16 16 1 1 13 13 9 9 21 21 8 8 22 22 6 6 10 10 11 11 24 24 10 10 26 26 2 2 2 5 5 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 9 9 10 10 8 8 8 8 17 17 17 17 13 13 13 13 18 18 19 19 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 14 14 14 14 15 15 15 15 18 18 18 18 15 15 15 15 19 19 19 19 20 20 20 20 20 8 11 13 16 9 12 9 12 2 20 2 20 10 18 10 18 13 27 16 28 1 11 1 11 15 22 15 22 14 21 14 21 6 18 6 18 19 26 19 26 15 24 15 24 14 25 14 25 7 27 7 27 12 25 12 25 7 28 7 28 29 30 31 29 30 -90.8194 94.3005 -179.6254 -0.2982 176.9442 -3.1729 -4.8186 175.0643 -1.0625 179.0341 -179.267 0.8296 179.3539 -0.7635 -0.8232 179.0594 -0.1207 179.8772 -0.0245 -179.9685 3.6688 178.4214 -176.2193 -1.4667 -179.1701 0.7765 0.713 -179.3404 176.1405 -3.9824 1.2767 -178.8461 -0.7407 179.3802 179.8974 0.0183 -179.5245 0.0896 -0.1526 179.4616 -0.3097 179.8817 179.815 0.0064 0.2302 179.818 -179.7148 -0.127 -179.76 0.2421 0.1251 -179.8728 -0.4429 179.9736 179.3644 -0.2191 0.1656 -179.8927 -179.4503 0.4914 120.176 0.3753 -119.4141 -59.9199 -179.7206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.2223999999998 AuxInfo=1/0/N:20,15,14,12,11,16,19,18,17,8,13,9,10,7,5,6,2,3,4,1/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1,19.1/rA:31SO1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s3s4;;s5;s1s8;s1;s9;s8;s6s10;s11;s12s14;s10;s2s5;s7s13;s7s16;s17;s11;s12;s5;s14;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.285919 0.000000 4.063915 8.481481 0.000000 2.217381 6.940808 2.174363 0.000000 3.023197 2.311425 6.300254 4.648340 0.000000 2.855271 7.422325 1.216150 1.236622 5.198374 0.000000 4.563315 7.605624 4.159135 4.689830 5.979347 3.747197 0.000000 2.762515 2.912817 6.609673 4.831349 1.423050 5.417328 5.981823 0.000000 1.755246 4.304966 5.771509 3.966933 2.443612 4.555438 5.339761 1.410799 0.000000 1.753417 5.800369 3.563682 2.657089 3.742883 2.458426 2.816167 3.598657 2.744417 0.000000 2.712363 5.267003 6.543078 4.801143 3.729686 5.354868 5.869877 2.439573 1.398484 3.509696 0.000000 4.062339 2.789420 7.981880 6.197303 2.478748 6.780376 6.991020 1.412200 2.431565 4.809481 2.805061 0.000000 2.671985 6.886482 2.312770 2.278221 4.796933 1.454784 2.411647 4.887884 4.053483 1.407915 4.801378 6.163641 0.000000 4.017525 5.197525 7.913091 6.159639 4.238335 6.717481 6.890341 2.815766 2.419944 4.735205 1.393511 2.430987 6.085099 0.000000 4.541428 4.117630 8.538693 6.745163 3.740553 7.323726 7.385618 2.426151 2.787969 5.265182 2.416328 1.390892 6.660865 1.403194 0.000000 2.817072 5.656689 4.726254 4.055883 3.990486 3.737920 2.436341 3.671627 3.030197 1.399513 3.566818 4.605165 2.416319 4.519146 4.956380 0.000000 4.420592 1.212430 7.379748 5.871391 1.420869 6.357791 6.875861 2.533982 3.785171 4.968825 4.968688 3.008763 5.936856 5.220415 4.397763 5.045843 0.000000 4.010216 7.706052 2.815523 3.589347 5.818563 2.514826 1.345426 5.934844 5.183782 2.442324 5.832498 7.119344 1.418884 7.025767 7.586122 2.781324 6.817834 0.000000 4.074696 6.644003 4.919986 4.852014 5.167867 4.196938 1.371821 4.986031 4.426049 2.402442 4.874040 5.842957 2.742200 5.745509 6.171437 1.397365 6.058761 2.336219 0.000000 5.033487 2.401473 7.246641 5.972650 2.442162 6.391007 7.157167 3.812497 4.864162 5.476213 6.171602 4.486206 6.148596 6.599545 5.869429 5.728523 1.501659 6.960314 6.581127 0.000000 2.839378 6.307288 6.241723 4.619701 4.604573 5.120431 5.757218 3.428583 2.162681 3.519734 1.092504 3.897559 4.639355 2.156443 3.407779 3.702086 5.919945 5.641519 4.900198 7.025483 0.000000 4.940959 2.071040 8.733655 6.984685 2.727143 7.557321 7.670588 2.179764 3.429789 5.629219 3.901834 1.096811 6.941326 3.422893 2.159492 5.369417 2.696672 7.845413 6.519564 4.179143 4.994328 0.000000 2.508635 3.199637 5.392092 3.770268 1.028354 4.336522 5.572073 2.093661 2.591050 3.268772 3.982477 3.371476 4.114283 4.768512 4.515427 3.830027 2.104664 5.210992 4.968369 2.535344 4.677467 3.735998 0.000000 4.869848 6.195431 8.619148 6.920526 5.325756 7.453823 7.508606 3.903214 3.407904 5.514092 2.158215 3.412683 6.815501 1.087495 2.163540 5.237879 6.287003 7.694246 6.365595 7.680745 2.487236 4.314506 5.838235 0.000000 5.632972 4.537951 9.625247 7.835120 4.624056 8.411014 8.303660 3.413840 3.879710 6.312980 3.404127 2.149246 7.715594 2.162334 1.091746 5.899848 5.055612 8.589381 7.038470 6.552713 4.307280 2.476025 5.476688 2.487928 0.000000 3.036291 5.066271 5.696732 4.732187 3.653519 4.629185 3.417976 3.064355 2.585623 2.173999 2.965446 3.749445 3.417811 3.670599 4.002975 1.092892 4.653946 3.873568 2.168868 5.582206 3.320721 4.517141 3.776091 4.400436 4.888769 0.000000 4.866467 8.636939 2.565558 3.983302 6.733142 2.767233 2.101415 6.942636 6.183944 3.445678 6.841526 8.168214 2.195038 8.072807 8.658112 3.883331 7.693285 1.102099 3.329757 7.682961 6.584508 8.880958 6.040372 8.724835 9.672462 4.975363 0.000000 4.993774 6.906019 5.987080 5.936935 5.735985 5.295126 2.092046 5.480014 5.056183 3.414658 5.367811 6.125178 3.840372 6.026112 6.368243 2.183592 6.485016 3.302425 1.099416 7.084226 5.452375 6.723659 5.693617 6.565788 7.115405 2.529384 4.188727 0.000000 5.013967 3.133134 7.070850 5.704275 2.764682 6.265719 7.600649 4.126873 5.045224 5.706707 6.371672 4.909817 6.274889 6.892951 6.256378 6.198784 2.175828 7.216547 7.128663 1.099215 7.161565 4.694365 2.601497 7.969215 6.983606 6.134991 7.868413 7.751966 0.000000 6.115079 2.555430 8.272722 7.065534 3.381867 7.453853 8.017598 4.657662 5.823459 6.503695 7.075803 5.094343 7.175709 7.362229 6.482208 6.641904 2.143856 7.904228 7.417669 1.104178 7.983287 4.570227 3.615992 8.424771 7.032836 6.432445 8.610473 7.819709 1.767855 0.000000 4.917795 3.129768 6.623506 5.632732 2.766285 5.856606 6.398410 4.141386 5.004205 5.043906 6.354670 4.987360 5.548348 6.925648 6.330200 5.275754 2.176759 6.210250 5.953913 1.098579 7.120615 4.814474 2.606872 8.007653 7.086195 5.295535 6.869297 6.469381 1.776498 1.767850 0.000000 0.4592651 0.2104368 0.1899959 -14.04879 -14.02995 -10.02257 -9.99219 -9.99179 -9.98008 -9.97426 -9.97307 -9.95205 -9.93737 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74114 1.22716 0.98025 1.00399 1.09533 0.89091 1.79475 1.80235 1.79779 0.21079 0.20979 0.21064 0.66047 0.75472 0.69714 0.43863 0.66147 0.47693 1.13242 0.85926 0.97110 0.83686 1.10258 1.26524 1.05202 0.27025 0.40533 0.31851 1.13260 0.85892 0.98319 0.90999 0.97972 1.05459 1.31369 0.22862 0.31807 0.38960 1.13265 0.85883 0.98410 0.92630 1.08291 1.03919 1.22461 0.24918 0.30402 0.36788 1.15916 0.83110 0.82159 0.76036 1.02182 0.99619 1.09560 0.22061 0.19042 0.37023 1.15946 0.83053 0.89722 0.56597 0.97921 0.99002 1.02502 0.09962 0.21217 0.19946 1.15977 0.83033 0.89288 0.73950 0.98415 0.91760 1.02224 0.13567 0.26432 0.04926 1.17438 0.81392 0.76507 0.30952 0.93720 0.81514 0.82390 -0.23070 -0.01308 0.10270 1.17421 0.81388 0.73035 0.62066 0.88424 0.92298 0.85622 0.04706 0.20554 0.19533 1.17436 0.81389 0.75349 0.59564 0.87242 0.81140 0.93935 0.08713 0.17973 0.02149 1.17438 0.81400 0.75642 0.50220 0.93218 0.89172 0.79746 0.16397 0.02403 0.15554 1.17433 0.81401 0.75173 0.55108 0.93202 0.90555 0.80081 0.18257 0.04912 0.17706 1.17426 0.81389 0.76006 0.35685 0.91696 0.89862 0.80049 -0.08858 0.07878 -0.01899 1.17437 0.81414 0.75394 0.51502 0.90109 0.91574 0.81146 -0.01064 0.17575 0.19928 1.17440 0.81406 0.75603 0.54385 0.91970 0.89855 0.79777 0.06918 0.04627 0.21091 1.17433 0.81402 0.75509 0.50628 0.91303 0.82985 0.89736 0.14689 0.15637 -0.09722 1.17452 0.81412 0.79624 0.21746 0.82121 0.87584 0.80148 0.08952 0.06893 0.10570 1.17442 0.81406 0.76920 0.52736 0.90865 0.80183 0.87337 0.16552 0.18169 0.15806 1.17445 0.81411 0.77094 0.52682 0.82870 0.77730 0.96694 0.13751 0.18557 0.16194 1.17415 0.81429 0.72459 0.72287 0.94923 0.89074 0.91944 0.25647 0.17053 0.19932 0.51582 0.22346 0.50160 0.18565 0.48829 0.19557 0.51849 0.24177 0.51696 0.24690 0.50693 0.21471 0.50502 0.20641 0.51177 0.23012 0.50631 0.24562 0.50330 0.23115 0.50690 0.24742 -1.0744 0.6054 1.5146 1.9532 -143.6346 -113.7465 -128.3226 3.7341 7.7425 9.1658 -15.0667 14.8214 0.2453 3.7341 7.7425 9.1658 46.7658 34.3561 48.1402 -18.1835 47.5506 4.5592 -39.1913 14.4922 4.4284 -20.6977 -5299.8849 -1826.2006 -1351.0615 316.3594 136.5110 403.8453 -84.1563 154.7961 -188.2498 -1100.3997 -1160.9084 -558.1566 29.5755 -1.2707 183.3411 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 0 278.2223999999998 AuxInfo=1/0/N:20,15,14,12,11,16,19,18,17,8,13,9,10,7,5,6,2,3,4,1/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1,19.1/rA:31SO1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s3s4;;s5;s1s8;s1;s9;s8;s6s10;s11;s12s14;s10;s2s5;s7s13;s7s16;s17;s11;s12;s5;s14;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.409565 0.000000 4.516853 8.841487 0.000000 2.690481 7.446623 2.281973 0.000000 3.077612 2.351773 6.691936 5.152478 0.000000 3.227618 7.735325 1.289769 1.297325 5.515531 0.000000 4.732769 7.534432 4.100931 4.809358 5.891674 3.747255 0.000000 2.865842 2.990245 7.037894 5.409524 1.415321 5.785853 5.932041 0.000000 1.860174 4.401592 6.229776 4.547089 2.447981 4.950922 5.384208 1.430746 0.000000 1.843106 5.886178 3.688682 2.836722 3.737368 2.539764 2.889749 3.663645 2.848545 0.000000 2.818862 5.393048 7.001252 5.373427 3.747417 5.754085 5.950818 2.471462 1.410815 3.659294 0.000000 4.179602 2.904992 8.398836 6.795404 2.493800 7.148383 6.898963 1.424065 2.453014 4.892322 2.833622 0.000000 2.876971 6.994849 2.378296 2.370629 4.874399 1.472967 2.445664 5.016752 4.231120 1.425509 5.002948 6.286232 0.000000 4.146192 5.345483 8.362760 6.761286 4.271102 7.117955 6.915358 2.856689 2.448129 4.888462 1.412201 2.461695 6.272600 0.000000 4.668448 4.260178 8.966841 7.357415 3.768012 7.707508 7.326645 2.453927 2.810770 5.383418 2.436255 1.409738 6.808696 1.414109 0.000000 2.852019 5.624130 4.786551 4.247253 3.835857 3.791803 2.455595 3.570148 2.987350 1.419001 3.597982 4.518151 2.409697 4.543034 4.919738 0.000000 4.439314 1.263959 7.668053 6.270569 1.403122 6.580673 6.732270 2.541622 3.794457 4.933152 5.004847 3.069568 5.948698 5.289556 4.475849 4.894378 0.000000 4.192664 7.708755 2.747000 3.639912 5.808889 2.472021 1.355517 5.965136 5.286395 2.469583 5.964126 7.122327 1.421484 7.119577 7.616728 2.761336 6.741291 0.000000 4.159835 6.528734 4.906295 5.006809 4.988907 4.214769 1.372065 4.846240 4.378422 2.448839 4.879713 5.674509 2.745764 5.705695 6.046166 1.407521 5.855670 2.316202 0.000000 4.982170 2.455370 7.414748 6.201458 2.449625 6.483093 6.950812 3.828556 4.858327 5.346159 6.193196 4.567257 6.058881 6.669256 5.962882 5.519877 1.526691 6.801371 6.331829 0.000000 2.909608 6.426169 6.693176 5.128904 4.612638 5.503203 5.910029 3.455463 2.166018 3.677582 1.094815 3.928317 4.858517 2.183601 3.435751 3.783027 5.940265 5.822109 4.982755 7.018686 0.000000 5.033775 2.172104 9.106776 7.548340 2.723510 7.884148 7.514671 2.168912 3.437464 5.673611 3.924882 1.091329 7.018400 3.456005 2.187444 5.245018 2.758348 7.792438 6.296363 4.275889 5.019509 0.000000 2.485811 3.234070 5.777489 4.218478 1.027312 4.622098 5.470105 2.064995 2.549366 3.173881 3.955245 3.371426 4.146739 4.765245 4.517691 3.608302 2.078296 5.180448 4.761224 2.517748 4.634334 3.729259 0.000000 4.995391 6.357556 9.061413 7.506241 5.365275 7.848451 7.554099 3.950985 3.439431 5.680161 2.177823 3.453579 7.009980 1.094319 2.186741 5.294715 6.367571 7.801411 6.357951 7.760462 2.519075 4.363413 5.839097 0.000000 5.763757 4.677937 10.044210 8.452915 4.651359 8.790832 8.219109 3.439439 3.906269 6.432976 3.431096 2.162364 7.855935 2.177815 1.095524 5.866953 5.142636 8.601833 6.898229 6.664459 4.346450 2.507572 5.483885 2.519986 0.000000 2.995016 5.011075 5.787137 4.959725 3.422898 4.708143 3.426531 2.862780 2.426960 2.183618 2.905973 3.584963 3.415891 3.626183 3.900791 1.093041 4.469898 3.853023 2.168344 5.367747 3.319935 4.335351 3.482788 4.405988 4.807761 0.000000 5.048676 8.639865 2.374030 3.937936 6.743462 2.647868 2.101114 6.987160 6.297807 3.451560 6.979397 8.181349 2.171892 8.171771 8.695063 3.855303 7.626317 1.093992 3.308032 7.530902 6.769500 8.836555 6.041195 8.834599 9.688577 4.946975 0.000000 5.026149 6.677404 5.962293 6.089245 5.455280 5.308498 2.094805 5.221530 4.909143 3.442495 5.270414 5.812447 3.840631 5.860999 6.097230 2.174207 6.187552 3.292292 1.095101 6.770156 5.454059 6.350731 5.407196 6.439990 6.820617 2.499057 4.185101 0.000000 4.860833 3.182064 7.234557 5.849224 2.750246 6.313937 7.376338 4.110206 4.979412 5.496466 6.332087 4.976416 6.133313 6.918607 6.326115 5.929299 2.185738 7.031282 6.847176 1.105685 7.080719 4.796557 2.556602 8.002423 7.082488 5.850716 7.699288 7.415334 0.000000 6.065743 2.566478 8.402731 7.271084 3.369962 7.521404 7.795736 4.664337 5.816345 6.382331 7.100628 5.170510 7.076396 7.437031 6.579830 6.447749 2.147780 7.728617 7.168307 1.099097 7.981988 4.665920 3.587789 8.513804 7.153085 6.242876 8.434073 7.504362 1.793038 0.000000 4.845218 3.178361 6.690495 5.767929 2.754736 5.858557 6.131801 4.122230 4.966310 4.855855 6.336135 5.016549 5.388866 6.945113 6.367281 5.014597 2.186024 5.985554 5.652015 1.105727 7.076225 4.852189 2.573337 8.033654 7.136378 5.042910 6.653446 6.118790 1.788366 1.792857 0.000000 0.4489469 0.1994039 0.1804326 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= 222 222 223 223 223 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10731 NPrTT= 55067 LenC2= 9405 LenP2D= 29863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.50D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 221 221 221 222 222 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1288.17156350180 -1287.48072860973 0.690834892071 -1287.57533160289 -0.094602993161 -1286.52866347527 1.046668127618 -1288.60061385086 -2.071950375595 -1288.51775422822 0.082859622639 -1288.59463288076 -0.076878652535 -1288.63113948499 -0.036506604229 -1288.64643027345 -0.015290788464 -1288.64745711476 -0.001026841306 -1288.64753412122 -0.000077006463 -1288.64754616189 -0.000012040671 -1288.64757715096 -0.000030989071 -1288.64757572250 0.000001428461 -1288.64757759141 -0.000001868911 -1288.64757749874 0.000000092668 -1288.64757774791 -0.000000249168 -1288.64757775900 -0.000000011087 -1288.64757775956 -0.000000000557 -1288.64757775966 -0.000000000107 -1288.64757775967 -0.000000000009 -1288.64757776 21 1.284977752295e+03 -6.303712767189e+03 2.090364828844e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.22710023e-01 2.38167046e-01 5.95900048e-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 29 30 31 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.024990134 0.021275422 -0.030161230 -0.060740832 0.010610388 0.039287642 0.082497424 -0.046201091 -0.031199209 -0.028408093 0.029636189 -0.065376854 -0.004026501 -0.001743684 0.000757670 -0.009033765 -0.006516377 0.063503348 0.005178015 -0.005305444 0.011532500 -0.006854695 -0.013222754 -0.004097692 -0.015346899 0.008852334 0.023820928 0.007919853 -0.005907553 -0.003998175 0.004604145 0.006505913 0.001042660 -0.016245736 -0.007484674 0.000667512 0.008294054 -0.007984714 0.018572598 -0.003245841 0.011207628 0.006029212 -0.002874319 0.008645048 0.005725331 -0.007482185 0.002663070 0.010857383 0.060674243 -0.001191592 -0.033230967 0.003194975 -0.000115323 -0.010579840 0.004453877 -0.003746877 0.004291277 -0.005890269 -0.017192379 -0.007016486 0.002434079 -0.000360525 -0.001045801 0.005590426 0.001304311 -0.001198767 -0.001518741 0.001429370 0.002035356 0.001045390 0.004681093 0.001894199 -0.002243221 0.000655281 0.001064943 -0.000433696 0.000554417 -0.000431212 -0.004056753 0.002375575 0.000962006 -0.000444326 0.000799791 -0.003145302 0.002192650 0.002852076 -0.003641819 0.000546452 0.003113235 0.001517073 0.005210422 -0.000188153 0.001561715 0.082497424 0.019582259 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1288.69427009949 -1288.69428233555 -0.000012236062 -1288.69427455890 0.000007776646 -1288.69428240264 -0.000007843740 -1288.69428291850 -0.000000515853 -1288.69428292886 -0.000000010366 -1288.69428293178 -0.000000002912 -1288.69428293185 -0.000000000073 -1288.69428293184 0.000000000013 -1288.69428293 9 1.283540920151e+03 -6.225966630876e+03 2.052289544689e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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= 26565 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.144303 -18.818531 -18.816035 -18.757673 -14.228795 -14.060685 -14.035351 -10.027686 -10.003541 -10.002516 -9.986710 -9.979550 -9.976260 -9.963283 -9.955173 -9.938545 -9.931911 -9.928805 -9.924218 -9.917524 -7.744244 -5.767304 -5.761786 -5.754421 -1.126609 -0.971321 -0.971193 -0.907544 -0.886816 -0.816381 -0.799975 -0.766285 -0.733209 -0.716790 -0.687850 -0.675119 -0.663798 -0.608302 -0.599902 -0.575940 -0.566197 -0.538076 -0.515530 -0.502171 -0.490291 -0.487116 -0.478244 -0.458962 -0.449542 -0.442627 -0.436018 -0.425050 -0.422060 -0.411143 -0.401033 -0.395412 -0.378659 -0.376325 -0.374350 -0.363013 -0.357752 -0.344704 -0.335782 -0.323974 -0.322179 -0.292635 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6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74113 1.22718 0.98021 1.00465 1.09419 0.90284 1.79422 1.80234 1.79611 0.21120 0.21003 0.21114 0.64905 0.75138 0.67126 0.45183 0.66791 0.50809 1.13252 0.85919 0.97427 0.86197 1.06154 1.26980 1.04605 0.27634 0.42823 0.33948 1.13277 0.85881 0.99223 0.93552 0.91900 1.01688 1.34761 0.23389 0.32410 0.43650 1.13278 0.85879 0.99251 0.93892 1.13316 1.02879 1.11881 0.33703 0.32892 0.32131 1.15914 0.83110 0.82349 0.74939 1.02970 0.99852 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1.17443 0.81403 0.77072 0.53816 0.90933 0.80483 0.86760 0.16625 0.18388 0.16037 1.17446 0.81409 0.77152 0.52853 0.82690 0.77632 0.96676 0.13979 0.18535 0.16595 1.17418 0.81430 0.72457 0.72867 0.94792 0.88392 0.91060 0.25071 0.17094 0.19158 0.51313 0.22551 0.50316 0.17910 0.48807 0.19202 0.51416 0.24596 0.51439 0.24958 0.50711 0.21602 0.50629 0.19476 0.51377 0.22736 0.50415 0.25207 0.50464 0.22592 0.50436 0.25425 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 S O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H 0.325260 -0.249375 -0.197312 -0.191025 -0.433196 0.020297 0.006756 0.524342 -0.478886 -0.229783 -0.188875 -0.355361 0.357491 -0.249256 -0.212955 -0.093635 0.217975 -0.389623 -0.349657 -0.797392 0.261368 0.317737 0.319911 0.239877 0.236024 0.276864 0.298955 0.258869 0.243778 0.269437 0.241390 0.00000 -6.71713737e-01 6.25918157e-01 7.53269457e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7073 1.5909 1.9146 3.0186 -148.9227 -113.8439 -129.9368 2.5071 8.6503 9.0905 -18.0216 17.0573 0.9643 2.5071 8.6503 9.0905 45.3993 46.5944 57.1259 -19.4656 61.1733 21.5449 -47.3346 20.4744 10.5045 -25.9516 -5618.0530 -1923.4700 -1426.1612 370.5901 275.7890 458.6273 -103.8061 253.6036 -209.9408 -1176.3585 -1204.6577 -584.4923 9.7604 32.6080 201.9594 0 -1288.6942829 9.267E-9 2.822E-5 -13.3986094,12.6816568,0.7169526,1.8639442,6.4312821,6.7585945 C01 [X(C13H11N3O3S1)] -0.6717137 0.6259182 0.7532695 @ 0.000039124 -0.000007501 0.000035350 0.000010091 -0.000005725 0.000003118 0.000007752 0.000008014 -0.000007458 -0.000074534 0.000061112 -0.000100542 0.000004159 0.000009810 0.000017190 0.000057799 -0.000089008 0.000131666 0.000002378 -0.000005524 0.000009567 -0.000026646 0.000006647 0.000001483 0.000023382 0.000005881 -0.000029126 -0.000044636 0.000090003 -0.000045079 -0.000027021 -0.000005141 0.000021764 0.000008062 -0.000009290 0.000010472 0.000012439 -0.000025078 0.000028681 0.000008081 -0.000012362 -0.000014180 0.000004530 0.000001109 -0.000007268 0.000018662 -0.000033355 0.000009174 -0.000017531 -0.000011756 -0.000013978 -0.000005562 0.000028751 -0.000013229 0.000008697 -0.000001278 -0.000008119 -0.000008006 -0.000009237 -0.000004681 0.000005075 -0.000002127 -0.000003775 -0.000000819 0.000002782 -0.000009325 -0.000005026 -0.000011969 0.000000654 -0.000000710 -0.000002215 -0.000004630 0.000000929 0.000000397 -0.000001882 -0.000005189 0.000007539 -0.000009541 -0.000000646 -0.000005575 -0.000006702 -0.000006386 0.000005296 -0.000001406 0.000002680 0.000005790 0.000003559 0.000008618 0.000000326 -0.000003030 0.000000256 0.000003684 0.000011273 278.2223999999998 AuxInfo=1/0/N:20,15,14,12,11,16,19,18,17,8,13,9,10,7,5,6,2,3,4,1/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1,19.1/rA:31SO1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s3s4;;s5;s1s8;s1;s9;s8;s6s10;s11;s12s14;s10;s2s5;s7s13;s7s16;s17;s11;s12;s5;s14;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000291136 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H11N3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.2223999999998 0 1 AuxInfo=1/0/N:20,15,14,12,11,16,19,18,17,8,13,9,10,7,5,6,2,3,4,1/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1,19.1/rA:31SO1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s3s4;;s5;s1s8;s1;s9;s8;s6s10;s11;s12s14;s10;s2s5;s7s13;s7s16;s17;s11;s12;s5;s14;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17504.inp" -scrdir="/scratch/" chk=000291136-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 000291136 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000145 0.000040 0.071260 0.019251 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.384895e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1601.4418969245 230 536 230 75 75 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 31 31 31 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 0 278.2223999999998 AuxInfo=1/0/N:20,15,14,12,11,16,19,18,17,8,13,9,10,7,5,6,2,3,4,1/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1,19.1/rA:31SO1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s3s4;;s5;s1s8;s1;s9;s8;s6s10;s11;s12s14;s10;s2s5;s7s13;s7s16;s17;s11;s12;s5;s14;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.409565 0.000000 4.516852 8.841486 0.000000 2.690481 7.446623 2.281972 0.000000 3.077612 2.351773 6.691936 5.152479 0.000000 3.227618 7.735325 1.289768 1.297325 5.515531 0.000000 4.732769 7.534432 4.100931 4.809358 5.891674 3.747255 0.000000 2.865842 2.990245 7.037894 5.409525 1.415321 5.785853 5.932041 0.000000 1.860174 4.401591 6.229776 4.547089 2.447981 4.950922 5.384208 1.430746 0.000000 1.843106 5.886178 3.688682 2.836722 3.737368 2.539764 2.889749 3.663645 2.848545 0.000000 2.818863 5.393048 7.001252 5.373428 3.747417 5.754086 5.950818 2.471462 1.410815 3.659295 0.000000 4.179602 2.904992 8.398837 6.795405 2.493800 7.148383 6.898963 1.424065 2.453014 4.892323 2.833622 0.000000 2.876971 6.994848 2.378297 2.370629 4.874399 1.472968 2.445663 5.016752 4.231119 1.425509 5.002948 6.286232 0.000000 4.146192 5.345483 8.362760 6.761287 4.271102 7.117955 6.915358 2.856689 2.448129 4.888462 1.412201 2.461695 6.272600 0.000000 4.668448 4.260177 8.966841 7.357415 3.768011 7.707508 7.326644 2.453926 2.810770 5.383418 2.436255 1.409737 6.808695 1.414110 0.000000 2.852019 5.624129 4.786550 4.247253 3.835857 3.791803 2.455595 3.570148 2.987350 1.419001 3.597982 4.518151 2.409696 4.543034 4.919738 0.000000 4.439314 1.263959 7.668053 6.270570 1.403122 6.580673 6.732269 2.541622 3.794457 4.933152 5.004847 3.069569 5.948697 5.289556 4.475849 4.894378 0.000000 4.192664 7.708754 2.747001 3.639912 5.808889 2.472021 1.355516 5.965136 5.286395 2.469583 5.964126 7.122327 1.421483 7.119577 7.616728 2.761336 6.741291 0.000000 4.159835 6.528734 4.906295 5.006809 4.988908 4.214769 1.372064 4.846240 4.378422 2.448840 4.879714 5.674510 2.745763 5.705695 6.046167 1.407521 5.855670 2.316201 0.000000 4.982170 2.455370 7.414748 6.201459 2.449625 6.483093 6.950812 3.828556 4.858326 5.346159 6.193196 4.567258 6.058881 6.669256 5.962881 5.519877 1.526691 6.801372 6.331829 0.000000 2.909608 6.426169 6.693176 5.128904 4.612637 5.503203 5.910029 3.455462 2.166018 3.677582 1.094815 3.928317 4.858517 2.183601 3.435751 3.783027 5.940264 5.822109 4.982755 7.018685 0.000000 5.033775 2.172103 9.106776 7.548341 2.723509 7.884149 7.514670 2.168912 3.437464 5.673611 3.924882 1.091329 7.018400 3.456005 2.187444 5.245018 2.758348 7.792437 6.296363 4.275888 5.019509 0.000000 2.485811 3.234069 5.777489 4.218479 1.027312 4.622099 5.470106 2.064994 2.549366 3.173882 3.955246 3.371426 4.146739 4.765245 4.517690 3.608302 2.078296 5.180448 4.761224 2.517748 4.634334 3.729259 0.000000 4.995391 6.357555 9.061414 7.506242 5.365275 7.848451 7.554099 3.950984 3.439431 5.680161 2.177822 3.453579 7.009980 1.094319 2.186742 5.294715 6.367571 7.801411 6.357952 7.760462 2.519075 4.363413 5.839097 0.000000 5.763757 4.677936 10.044210 8.452915 4.651358 8.790832 8.219109 3.439438 3.906269 6.432976 3.431096 2.162363 7.855934 2.177815 1.095524 5.866953 5.142636 8.601832 6.898230 6.664458 4.346450 2.507572 5.483885 2.519986 0.000000 2.995015 5.011074 5.787137 4.959725 3.422898 4.708142 3.426531 2.862780 2.426960 2.183618 2.905973 3.584963 3.415891 3.626183 3.900791 1.093041 4.469897 3.853023 2.168345 5.367747 3.319934 4.335350 3.482788 4.405988 4.807761 0.000000 5.048676 8.639865 2.374030 3.937936 6.743463 2.647868 2.101114 6.987161 6.297807 3.451560 6.979398 8.181350 2.171893 8.171771 8.695063 3.855303 7.626317 1.093993 3.308031 7.530903 6.769501 8.836555 6.041196 8.834599 9.688577 4.946975 0.000000 5.026148 6.677403 5.962293 6.089245 5.455279 5.308498 2.094805 5.221530 4.909143 3.442495 5.270414 5.812446 3.840630 5.860999 6.097230 2.174207 6.187551 3.292292 1.095101 6.770156 5.454059 6.350731 5.407196 6.439990 6.820616 2.499057 4.185101 0.000000 4.860833 3.182064 7.234557 5.849225 2.750246 6.313937 7.376338 4.110206 4.979412 5.496466 6.332088 4.976416 6.133313 6.918608 6.326115 5.929299 2.185738 7.031282 6.847176 1.105685 7.080718 4.796557 2.556602 8.002423 7.082488 5.850716 7.699289 7.415334 0.000000 6.065743 2.566479 8.402731 7.271085 3.369962 7.521404 7.795736 4.664337 5.816345 6.382331 7.100629 5.170511 7.076396 7.437032 6.579830 6.447749 2.147781 7.728617 7.168307 1.099097 7.981988 4.665920 3.587790 8.513804 7.153085 6.242877 8.434073 7.504362 1.793038 0.000000 4.845218 3.178362 6.690494 5.767929 2.754736 5.858557 6.131800 4.122231 4.966310 4.855854 6.336136 5.016550 5.388866 6.945114 6.367281 5.014597 2.186024 5.985554 5.652015 1.105728 7.076225 4.852189 2.573338 8.033654 7.136378 5.042910 6.653446 6.118789 1.788367 1.792857 0.000000 C13H11N3O3S 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 0 278.2223999999998 AuxInfo=1/0/N:20,15,14,12,11,16,19,18,17,8,13,9,10,7,5,6,2,3,4,1/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1,19.1/rA:31SO1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s3s4;;s5;s1s8;s1;s9;s8;s6s10;s11;s12s14;s10;s2s5;s7s13;s7s16;s17;s11;s12;s5;s14;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4489469 0.1994039 0.1804326 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= 10731 NPrTT= 55067 LenC2= 9405 LenP2D= 29863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.50D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 221 221 221 221 221 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1288.19290744775 -1287.36527828129 0.827629166457 -1285.93008936642 1.435188914878 -1288.40320815781 -2.473118791399 -1288.48076530463 -0.077557146817 -1288.48095652493 -0.000191220299 -1288.66078207619 -0.179825551261 -1288.68986455416 -0.029082477968 -1288.69319481733 -0.003330263165 -1288.69424892188 -0.001054104556 -1288.69427478488 -0.000025862998 -1288.69428503044 -0.000010245561 -1288.69428815751 -0.000003127066 -1288.69422204025 0.000066117260 -1288.69421602143 0.000006018821 -1288.69422335331 -0.000007331880 -1288.69422343446 -0.000000081151 -1288.69422344927 -0.000000014818 -1288.69422356824 -0.000000118966 -1288.69422358396 -0.000000015717 -1288.69422358419 -0.000000000236 -1288.69422358424 -0.000000000042 -1288.69422358427 -0.000000000030 -1288.69422358 23 1.283541207807e+03 -6.225967165493e+03 2.052289837177e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 939524096 MDV= 586480754 LenX= 586480754 LenY= 586427413 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= 26565 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035339. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.21D-14 1.04D-09 XBig12= 7.00D+02 1.43D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.21D-14 1.04D-09 XBig12= 7.40D+02 7.90D+00. 93 vectors produced by pass 2 Test12= 1.21D-14 1.04D-09 XBig12= 2.15D+00 1.24D-01. 93 vectors produced by pass 3 Test12= 1.21D-14 1.04D-09 XBig12= 2.72D-03 5.08D-03. 82 vectors produced by pass 4 Test12= 1.21D-14 1.04D-09 XBig12= 5.72D-07 6.29D-05. 21 vectors produced by pass 5 Test12= 1.21D-14 1.04D-09 XBig12= 5.28D-11 6.51D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.04D-09 XBig12= 6.62D-15 9.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 478 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.828 -26.907 181.000 4.466 -2.778 158.905 539.900 -66.996 331.717 3.124 -8.259 373.071 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2459.900S 2018-04-11T16:06:53.000+02:00 -88.14430 -18.81853 -18.81603 -18.75767 -14.22880 -14.06068 -14.03535 -10.02768 -10.00353 -10.00251 -9.98671 -9.97954 -9.97626 -9.96328 -9.95517 -9.93854 -9.93191 -9.92880 -9.92422 -9.91752 -7.74424 -5.76730 -5.76179 -5.75442 -1.12661 -0.97132 -0.97119 -0.90754 -0.88681 -0.81638 -0.79997 -0.76628 -0.73321 -0.71679 -0.68785 -0.67512 -0.66380 -0.60830 -0.59990 -0.57594 -0.56620 -0.53807 -0.51553 -0.50217 -0.49029 -0.48712 -0.47824 -0.45896 -0.44954 -0.44263 -0.43602 -0.42505 -0.42206 -0.41114 -0.40103 -0.39540 -0.37865 -0.37632 -0.37435 -0.36301 -0.35775 -0.34470 -0.33578 -0.32397 -0.32218 -0.29263 -0.28626 -0.28121 -0.27572 -0.25750 -0.25123 -0.24760 -0.23586 -0.22241 -0.22070 -0.15527 -0.09603 -0.08162 -0.07576 -0.06714 -0.02658 -0.01427 -0.01018 0.04367 0.04947 0.05671 0.07928 0.08969 0.09740 0.09905 0.11724 0.12110 0.12325 0.12465 0.13040 0.13310 0.13904 0.15025 0.15109 0.16056 0.16625 0.16683 0.19518 0.20187 0.20998 0.21535 0.21799 0.22754 0.23859 0.24213 0.24595 0.24984 0.26320 0.26543 0.26935 0.27817 0.28110 0.28985 0.29980 0.30512 0.31200 0.32229 0.32767 0.33088 0.33383 0.33724 0.34146 0.35198 0.36129 0.36502 0.37248 0.37568 0.38407 0.39497 0.40150 0.41063 0.41186 0.41789 0.42975 0.44371 0.45085 0.46566 0.47296 0.48868 0.49263 0.50488 0.50888 0.52129 0.53388 0.54688 0.55373 0.57035 0.57691 0.58614 0.59198 0.60751 0.60949 0.61461 0.62236 0.63851 0.65405 0.66683 0.67562 0.69626 0.70373 0.70972 0.72073 0.74183 0.75061 0.77312 0.79281 0.80497 0.82113 0.84564 0.85496 0.86714 0.89047 0.90189 0.92026 0.93646 0.95262 0.96538 0.98545 0.99307 1.00957 1.02263 1.03442 1.03939 1.06614 1.11698 1.12932 1.15611 1.16359 1.18705 1.22605 1.23043 1.23661 1.31640 1.33501 1.36627 1.40075 1.45073 1.48131 1.53913 1.66212 1.72920 5.11844 5.14674 5.28137 7.53669 22.25517 22.29838 22.39546 22.48338 22.52609 22.55425 22.57034 22.59757 22.61671 22.62790 22.66083 22.68099 22.75330 31.33015 31.47923 31.48450 41.43364 41.52477 41.53569 191.80899 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 S O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H 0.325270 -0.249435 -0.197307 -0.191014 -0.433358 0.020308 0.006709 0.524475 -0.478650 -0.229741 -0.188959 -0.355438 0.357438 -0.249247 -0.213045 -0.093657 0.218058 -0.389557 -0.349634 -0.797368 0.261372 0.317720 0.319886 0.239866 0.236042 0.276836 0.298941 0.258908 0.243762 0.269436 0.241382 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 19 20 S O O O N N N C C C C C C C C C C C C C 0.325270 -0.249435 -0.197307 -0.191014 -0.113472 0.020308 0.006709 0.524475 -0.478650 -0.229741 0.072413 -0.037718 0.357438 -0.009381 0.022997 0.183179 0.218058 -0.090616 -0.090726 -0.042788 0.00000 9.07083586e-01 -6.61277215e-01 3.88017625e-01 2.61827669e+02 -2.69071804e+01 1.80999787e+02 4.46588457e+00 -2.77793135e+00 1.58904954e+02 -58.5221 -8.4384 -5.9403 -2.5716 -0.0022 -0.0016 -0.0011 16.7114 23.3336 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 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 -58.5148 16.6279 23.3032 53.8397 66.4190 78.5962 89.8940 115.6797 147.3120 164.9535 180.2867 207.2956 247.7728 281.0399 288.7761 331.9635 347.9327 384.5107 391.2989 425.3857 431.2491 483.6090 516.5695 522.1924 530.4713 545.4129 586.4675 639.2501 661.7720 676.6941 682.4011 688.7569 716.8929 741.0995 751.0090 773.9299 792.7636 821.6337 851.6499 893.5937 933.0812 944.7260 963.6311 979.9459 987.4806 1006.2622 1007.0122 1016.8289 1033.8578 1044.8591 1058.3286 1113.8801 1125.9540 1173.2236 1183.8611 1203.8562 1221.4491 1241.9810 1259.6643 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