Gaussian 09 GINC-KIMIK2078 CBGUSER 000257073 EM64L-G09RevD.01 23-Feb-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 266.18679999999983 0 1 AuxInfo=1/0/N:14,20,21,16,18,17,19,10,12,11,13,7,8,5,9,6,15,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:34OO1O1NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1s4s5;s5;s5;s2s4;s7;s8;s7;s8;s4;s1s3s9;s10;s11;s12;s13;s16s18;s17s19;s10;s11;s12;s13;s14;s14;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17152.inp" -scrdir="/scratch/" chk=000257073.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257073 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R33 R34 R35 R36 1 1 2 3 4 4 4 5 5 5 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 14 16 16 17 17 18 18 19 19 20 21 6 15 9 15 6 9 14 6 7 8 10 12 11 13 15 16 22 17 23 18 24 19 25 26 27 28 20 29 21 30 20 31 21 32 33 34 1.4148 1.42 1.2005 1.1855 1.4308 1.4063 1.4741 1.3435 1.4823 1.4786 1.4028 1.4028 1.4034 1.4034 1.551 1.3975 1.0877 1.3973 1.0886 1.3975 1.0877 1.3973 1.0886 1.1055 1.1055 1.1076 1.3987 1.0889 1.3988 1.0894 1.3987 1.0889 1.3988 1.0894 1.0883 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 6 6 6 9 6 6 7 1 1 4 5 5 10 5 5 11 2 2 4 7 7 16 8 8 17 7 7 18 8 8 19 4 4 4 26 26 27 1 1 3 10 10 20 11 11 21 12 12 20 13 13 21 16 16 18 17 17 19 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 9 14 14 7 8 8 4 5 5 10 12 12 11 13 13 4 15 15 16 22 22 17 23 23 18 24 24 19 25 25 26 27 28 27 28 28 3 9 9 20 29 29 21 30 30 20 31 31 21 32 32 18 33 33 19 34 34 110.46 112.2016 124.0416 123.7568 121.2798 123.2246 115.4955 107.081 120.233 132.6859 119.8581 119.8582 120.2768 119.9188 119.9193 120.1517 126.9029 129.1158 103.9813 119.6416 120.1006 120.2572 119.7142 119.9807 120.3014 119.6417 120.1006 120.2572 119.7142 119.9808 120.3013 110.7866 110.7866 109.603 108.5786 108.511 108.5113 119.3302 106.2761 134.3937 120.2284 119.8096 119.9618 120.2248 119.8239 119.9505 120.2284 119.8097 119.9618 120.2247 119.8239 119.9506 119.983 120.0084 120.0084 119.9684 120.0152 120.0151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 15 15 6 6 9 9 14 14 6 6 14 14 6 6 6 9 9 9 7 7 8 8 6 6 8 8 6 6 7 7 5 5 12 12 5 5 10 10 5 5 13 13 5 5 11 11 2 2 4 4 7 7 22 22 8 8 23 23 7 7 24 24 8 8 25 25 10 10 29 29 11 11 30 30 12 12 31 31 13 13 32 32 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 6 15 15 6 6 6 6 9 9 9 9 14 14 14 14 14 14 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 4 5 3 9 1 5 1 5 2 15 2 15 26 27 28 26 27 28 1 4 1 4 10 12 10 12 11 13 11 13 16 22 16 22 18 24 18 24 17 23 17 23 19 25 19 25 1 3 1 3 20 29 20 29 21 30 21 30 20 31 20 31 21 32 21 32 18 33 18 33 19 34 19 34 16 33 16 33 17 34 17 34 0.0032 -179.9979 -179.9932 -0.0035 -0.0014 179.9998 179.9982 -0.0006 179.9973 -0.0007 -0.0023 179.9997 60.2943 -60.2768 -179.9914 -119.7061 119.7228 0.0082 0.0007 179.9994 -179.9999 -0.0012 -90.4905 90.4606 89.5101 -89.5389 -90.5791 90.5821 89.4204 -89.4184 -179.0352 1.2255 0.0098 -179.7296 179.0351 -1.2258 -0.0099 179.7292 -179.2678 0.0348 -0.4318 178.8709 179.2678 -0.0351 0.4317 -178.8712 -179.9954 -0.0081 0.0025 179.9899 0.0312 -179.8284 179.7701 -0.0895 0.0757 179.746 -179.2247 0.4456 -0.031 179.8284 -179.7697 0.0897 -0.0756 -179.746 179.225 -0.4454 -0.072 -179.9177 179.7873 -0.0584 0.2793 179.857 -179.3906 0.187 0.0719 179.9176 -179.7872 0.0585 -0.2793 -179.857 179.3906 -0.187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 204 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 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 60511 LenC2= 10400 LenP2D= 33967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 8.47D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00711 0.00788 0.00983 0.00987 0.01046 0.01167 0.01406 0.01592 0.01667 0.01746 0.01982 0.02045 0.02078 0.02080 0.02083 0.02086 0.02088 0.02104 0.02104 0.02105 0.02106 0.02111 0.02112 0.02114 0.02115 0.02116 0.02129 0.02805 0.03636 0.07089 0.07714 0.10543 0.15911 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16015 0.16031 0.16489 0.21999 0.22000 0.22000 0.22010 0.22246 0.23474 0.23637 0.24957 0.24983 0.25000 0.25000 0.25003 0.25059 0.25898 0.28663 0.32302 0.32853 0.33080 0.33146 0.34605 0.34857 0.34882 0.34899 0.34940 0.34957 0.34972 0.34977 0.35002 0.35044 0.35075 0.35139 0.35290 0.39965 0.41227 0.41607 0.41645 0.41648 0.41658 0.43785 0.44601 0.45255 0.45317 0.45521 0.45869 0.45879 0.45879 0.46064 0.48569 0.58400 0.85306 1.08648 RFO step: Lambda=-3.08297188D-06. 1 2 3 0.00116124 0.00000391 0.00000000 0.00000387 0.00000123 0.00000123 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 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.69808 2.71905 2.36957 2.32648 2.67754 2.65608 2.77865 2.57658 2.84782 2.84170 2.67979 2.67980 2.68259 2.68260 2.88768 2.66946 2.07091 2.67065 2.07113 2.66946 2.07091 2.67065 2.07113 2.08186 2.08185 2.08332 2.67161 2.07045 2.67237 2.07044 2.67161 2.07045 2.67237 2.07045 2.07031 2.07006 1.90863 1.95285 2.21685 2.11348 2.08781 2.15561 2.03976 1.87649 2.09717 2.30952 2.10166 2.10169 2.07923 2.10337 2.10346 2.07487 2.21683 2.23094 1.83541 2.10169 2.08789 2.09355 2.10408 2.08522 2.09389 2.10169 2.08788 2.09356 2.10408 2.08522 2.09388 1.93779 1.93786 1.86155 1.89927 1.91355 1.91355 2.14681 1.85138 2.28492 2.09760 2.09015 2.09542 2.09771 2.09011 2.09537 2.09759 2.09016 2.09542 2.09770 2.09011 2.09537 2.08857 2.09730 2.09730 2.08782 2.09768 2.09768 -0.00259 3.13937 3.13368 0.00435 -0.00045 3.14071 -3.14125 -0.00009 3.14136 0.00306 -0.00097 -3.13927 1.05719 -1.05821 3.14107 -2.08355 2.08424 0.00033 0.00004 -3.14108 3.14154 0.00042 -1.59144 1.58803 1.55024 -1.55348 -1.60091 1.59987 1.54059 -1.54182 -3.10716 0.04596 -0.00295 -3.13302 3.10713 -0.04600 0.00293 3.13298 -3.09946 0.04000 -0.01610 3.12337 3.09945 -0.04005 0.01609 -3.12342 3.14045 0.01247 -0.00447 -3.13245 0.00277 -3.13293 3.13281 -0.00290 0.00618 -3.13763 -3.13328 0.00610 -0.00273 3.13296 -3.13274 0.00295 -0.00615 3.13763 3.13334 -0.00606 -0.00252 -3.13970 3.13317 -0.00401 0.00400 3.13989 -3.13537 0.00052 0.00249 3.13968 -3.13317 0.00401 -0.00402 -3.13991 3.13538 -0.00052 -0.00006 0.00005 -0.00008 -0.00002 0.00009 -0.00006 -0.00002 0.00007 0.00002 0.00013 0.00004 0.00003 0.00002 0.00002 0.00010 0.00001 0.00003 0.00001 0.00003 0.00001 0.00003 0.00001 0.00003 -0.00003 -0.00003 0.00000 0.00004 0.00002 0.00005 0.00002 0.00004 0.00002 0.00005 0.00002 0.00002 0.00002 -0.00006 -0.00001 0.00014 -0.00013 -0.00008 0.00010 -0.00002 0.00006 -0.00022 0.00016 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00005 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00006 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00011 0.00025 -0.00023 0.00004 0.00006 0.00000 0.00001 -0.00004 -0.00018 0.00000 -0.00014 0.00003 0.00001 0.00003 -0.00001 -0.00004 -0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00011 -0.00042 0.00024 -0.00029 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00021 0.00000 0.00009 0.00029 -0.00016 -0.00026 -0.00020 0.00023 0.00024 0.00002 -0.00004 -0.00004 -0.00004 -0.00004 0.00028 -0.00004 0.00006 -0.00004 0.00005 -0.00004 0.00006 -0.00004 0.00005 -0.00004 -0.00004 0.00006 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00011 0.00008 0.00005 -0.00014 -0.00039 0.00092 -0.00053 0.00014 -0.00004 -0.00010 0.00003 0.00001 -0.00005 0.00002 -0.00002 -0.00002 0.00049 -0.00036 -0.00012 0.00005 -0.00003 -0.00002 0.00002 -0.00001 -0.00002 0.00005 -0.00003 -0.00002 0.00002 -0.00001 -0.00002 0.00018 0.00011 -0.00004 -0.00002 -0.00012 -0.00012 0.00075 0.00001 -0.00070 -0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00003 -0.00001 -0.00003 0.00004 0.00000 -0.00003 0.00003 -0.00003 0.00002 0.00002 -0.00002 0.00001 0.00001 0.00249 0.00213 0.00759 -0.00419 0.00044 0.00085 -0.00030 0.00011 0.00024 -0.00295 0.00093 -0.00226 0.00058 0.00040 0.00051 -0.00022 -0.00040 -0.00029 0.00005 -0.00041 0.00007 -0.00039 0.00044 0.00055 0.00042 0.00053 -0.00005 0.00038 -0.00003 0.00040 0.00021 0.00038 0.00010 0.00028 -0.00020 -0.00037 -0.00009 -0.00026 0.00062 0.00076 0.00019 0.00034 -0.00061 -0.00075 -0.00019 -0.00033 0.00108 -0.01198 0.00431 -0.00876 0.00007 -0.00007 -0.00011 -0.00024 0.00010 -0.00012 -0.00005 -0.00027 -0.00008 0.00006 0.00009 0.00023 -0.00010 0.00012 0.00003 0.00026 -0.00024 -0.00020 -0.00011 -0.00006 -0.00039 -0.00013 -0.00017 0.00009 0.00024 0.00020 0.00011 0.00007 0.00039 0.00013 0.00017 -0.00009 0.00011 0.00002 -0.00013 -0.00029 0.00026 0.00014 0.00018 -0.00021 -0.00017 0.00015 0.00009 0.00009 0.00007 0.00007 -0.00005 0.00005 -0.00001 0.00006 0.00000 0.00006 -0.00001 0.00006 0.00000 0.00000 0.00000 -0.00005 0.00004 0.00003 0.00006 0.00003 0.00004 0.00003 0.00005 0.00003 0.00001 0.00001 -0.00008 -0.00014 0.00019 -0.00005 0.00023 -0.00070 0.00047 0.00007 -0.00039 0.00032 -0.00003 -0.00002 0.00004 -0.00003 -0.00001 0.00001 -0.00052 0.00047 0.00005 -0.00004 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00005 -0.00005 0.00001 0.00003 0.00003 0.00003 -0.00074 0.00011 0.00064 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00002 -0.00001 0.00005 -0.00002 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0.00006 0.00003 0.00004 0.00003 -0.00019 -0.00006 0.00024 -0.00018 -0.00017 0.00022 -0.00006 0.00021 -0.00043 0.00022 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 0.00010 -0.00007 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00013 0.00007 -0.00003 0.00001 -0.00009 -0.00009 0.00002 0.00012 -0.00006 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00260 0.00223 0.00800 -0.00437 0.00044 0.00088 -0.00031 0.00013 0.00019 -0.00306 0.00089 -0.00236 0.00050 0.00036 0.00044 -0.00032 -0.00046 -0.00037 0.00012 -0.00036 0.00011 -0.00037 -0.00040 -0.00016 -0.00039 -0.00015 -0.00071 0.00040 -0.00071 0.00039 0.00015 0.00018 -0.00008 -0.00005 -0.00016 -0.00020 0.00007 0.00003 0.00042 0.00053 -0.00067 -0.00055 -0.00042 -0.00054 0.00066 0.00055 0.00120 -0.01253 0.00448 -0.00924 0.00005 0.00007 0.00002 0.00004 0.00024 0.00027 0.00012 0.00015 -0.00004 -0.00007 0.00000 -0.00003 -0.00023 -0.00026 -0.00011 -0.00014 -0.00002 0.00006 -0.00003 0.00005 0.00021 0.00004 0.00018 0.00001 0.00001 -0.00007 0.00004 -0.00004 -0.00022 -0.00004 -0.00018 -0.00001 2.69798 2.71907 2.36953 2.32648 2.67764 2.65596 2.77863 2.57661 2.84789 2.84186 2.67984 2.67984 2.68263 2.68263 2.88791 2.66947 2.07096 2.67066 2.07118 2.66947 2.07096 2.67067 2.07118 2.08182 2.08181 2.08332 2.67166 2.07048 2.67244 2.07048 2.67166 2.07048 2.67243 2.07048 2.07035 2.07010 1.90845 1.95279 2.21709 2.11330 2.08764 2.15584 2.03971 1.87670 2.09674 2.30974 2.10167 2.10168 2.07922 2.10336 2.10343 2.07486 2.21680 2.23105 1.83534 2.10170 2.08788 2.09354 2.10409 2.08522 2.09387 2.10171 2.08787 2.09355 2.10410 2.08522 2.09387 1.93792 1.93793 1.86152 1.89927 1.91346 1.91346 2.14682 1.85150 2.28486 2.09758 2.09015 2.09544 2.09769 2.09010 2.09539 2.09758 2.09015 2.09544 2.09768 2.09010 2.09540 2.08858 2.09730 2.09730 2.08782 2.09767 2.09767 0.00001 -3.14158 -3.14150 -0.00001 -0.00001 3.14159 -3.14156 0.00003 3.14155 0.00000 -0.00008 3.14156 1.05769 -1.05785 3.14151 -2.08386 2.08378 -0.00004 0.00016 -3.14144 -3.14154 0.00005 -1.59183 1.58787 1.54986 -1.55363 -1.60162 1.60027 1.53988 -1.54143 -3.10701 0.04614 -0.00303 -3.13307 3.10698 -0.04620 0.00300 3.13301 -3.09905 0.04053 -0.01677 3.12281 3.09903 -0.04059 0.01675 -3.12287 -3.14154 -0.00006 0.00001 3.14149 0.00282 -3.13286 3.13283 -0.00286 0.00642 -3.13736 -3.13315 0.00625 -0.00276 3.13289 -3.13274 0.00292 -0.00638 3.13738 3.13323 -0.00620 -0.00253 -3.13964 3.13314 -0.00397 0.00421 3.13993 -3.13519 0.00053 0.00250 3.13961 -3.13314 0.00397 -0.00423 -3.13995 3.13519 -0.00053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000422 0.000066 0.007226 0.001162 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.217876e-06 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 R33 R34 R35 R36 1 1 2 3 4 4 4 5 5 5 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 14 16 16 17 17 18 18 19 19 20 21 6 15 9 15 6 9 14 6 7 8 10 12 11 13 15 16 22 17 23 18 24 19 25 26 27 28 20 29 21 30 20 31 21 32 33 34 1.4278 1.4389 1.2539 1.2311 1.4169 1.4055 1.4704 1.3635 1.507 1.5038 1.4181 1.4181 1.4196 1.4196 1.5281 1.4126 1.0959 1.4132 1.096 1.4126 1.0959 1.4132 1.096 1.1017 1.1017 1.1024 1.4138 1.0956 1.4142 1.0956 1.4138 1.0956 1.4142 1.0956 1.0956 1.0954 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 6 6 6 9 6 6 7 1 1 4 5 5 10 5 5 11 2 2 4 7 7 16 8 8 17 7 7 18 8 8 19 4 4 4 26 26 27 1 1 3 10 10 20 11 11 21 12 12 20 13 13 21 16 16 18 17 17 19 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 9 14 14 7 8 8 4 5 5 10 12 12 11 13 13 4 15 15 16 22 22 17 23 23 18 24 24 19 25 25 26 27 28 27 28 28 3 9 9 20 29 29 21 30 30 20 31 31 21 32 32 18 33 33 19 34 34 109.3567 111.8903 127.0162 121.0936 119.6227 123.5076 116.8697 107.5151 120.159 132.326 120.4163 120.4177 119.1311 120.5144 120.5192 118.8813 127.0149 127.8237 105.1611 120.4178 119.6272 119.9517 120.5548 119.4743 119.9708 120.418 119.6266 119.9521 120.555 119.4745 119.9704 111.0272 111.0314 106.6591 108.8199 109.6383 109.6381 123.0029 106.0762 130.9163 120.1835 119.7569 120.0588 120.1897 119.7544 120.0558 120.1832 119.7572 120.0587 120.1893 119.7547 120.0559 119.6661 120.1667 120.1667 119.6231 120.188 120.1881 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 15 15 6 6 9 9 14 14 6 6 14 14 6 6 6 9 9 9 7 7 8 8 6 6 8 8 6 6 7 7 5 5 12 12 5 5 10 10 5 5 13 13 5 5 11 11 2 2 4 4 7 7 22 22 8 8 23 23 7 7 24 24 8 8 25 25 10 10 29 29 11 11 30 30 12 12 31 31 13 13 32 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 6 15 15 6 6 6 6 9 9 9 9 14 14 14 14 14 14 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 4 5 3 9 1 5 1 5 2 15 2 15 26 27 28 26 27 28 1 4 1 4 10 12 10 12 11 13 11 13 16 22 16 22 18 24 18 24 17 23 17 23 19 25 19 25 1 3 1 3 20 29 20 29 21 30 21 30 20 31 20 31 21 32 21 32 18 33 18 33 19 34 19 34 16 33 16 33 17 34 17 -0.1483 -180.1271 -180.4534 0.2494 -0.0257 179.9496 -179.9806 -0.0054 179.9867 0.1752 -0.0553 180.1332 60.5727 -60.6307 179.9699 -119.3785 119.4181 0.0188 0.0021 -179.9705 -180.0033 0.0241 -91.1826 90.9873 88.8225 -89.0076 -91.7254 91.6658 88.2693 -88.3395 -178.0269 2.6332 -0.1692 -179.509 178.0256 -2.6357 0.1678 179.5065 -177.5862 2.292 -0.9225 178.9557 177.5853 -2.295 0.9217 -178.9585 -180.0657 0.7143 -0.2562 180.5237 0.1588 -179.5038 179.4965 -0.1661 0.3541 -179.7728 -179.5235 0.3496 -0.1561 179.5054 -179.4927 0.1689 -0.3526 179.7732 179.5271 -0.3471 -0.1442 -179.8916 179.5174 -0.23 0.2293 179.9026 -179.6435 0.0298 0.1428 179.8902 -179.5177 0.2297 -0.2301 -179.9034 179.6438 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.18679999999983 AuxInfo=1/0/N:14,20,21,16,18,17,19,10,12,11,13,7,8,5,9,6,15,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:34OO1O1NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1s4s5;s5;s5;s2s4;s7;s8;s7;s8;s4;s1s3s9;s10;s11;s12;s13;s16s18;s17s19;s10;s11;s12;s13;s14;s14;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.548071 0.000000 2.251876 3.138837 0.000000 2.288698 2.333703 3.505790 0.000000 2.391866 4.796414 4.613056 2.541443 0.000000 1.414819 3.512393 3.433891 1.430815 1.343533 0.000000 2.825905 5.950259 5.012960 3.857746 1.482297 2.463807 0.000000 3.776573 5.452401 5.914415 3.129241 1.478610 2.483613 2.504061 0.000000 2.378296 1.200489 2.526569 1.406268 3.673817 2.354875 4.764565 4.492450 0.000000 3.479337 6.657380 5.481048 4.678030 2.497131 3.332735 1.402839 3.342158 5.486306 0.000000 4.619114 6.002303 6.673171 3.799512 2.495131 3.356474 3.342155 1.403371 5.141349 4.406949 0.000000 3.478912 6.657081 5.480558 4.677843 2.497132 3.332517 1.402840 3.342404 5.485982 2.433171 3.674883 0.000000 4.619136 6.002331 6.673177 3.799545 2.495137 3.356502 3.342144 1.403371 5.141393 3.674541 2.432565 4.407211 0.000000 3.709786 2.958197 4.921022 1.474136 3.175542 2.565494 4.649903 3.052801 2.540572 5.483528 3.469352 5.483502 3.469362 0.000000 1.419973 2.489174 1.185510 2.331737 3.591941 2.328635 4.234556 4.807773 1.550964 4.834933 5.568789 4.834460 5.568845 3.770532 0.000000 4.505730 7.880956 6.310380 5.987157 3.777594 4.597612 2.420753 4.574796 6.697323 1.397474 5.472827 2.801276 4.904990 6.850159 5.849983 0.000000 5.949992 6.963013 7.969692 4.860667 3.775452 4.624516 4.576020 2.421966 6.230284 5.474758 1.397314 4.907432 2.800898 4.167687 6.833523 6.487964 0.000000 4.505404 7.880705 6.309957 5.987012 3.777595 4.597456 2.420754 4.574974 6.697059 2.801277 4.905250 1.397473 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0.24406 -2.4851 -6.4257 -0.0012 6.8895 -129.3498 -132.4164 -107.4428 -18.8098 -0.0058 -0.0081 -6.2802 -9.3467 15.6269 -18.8098 -0.0058 -0.0081 -115.1812 -128.2959 -0.0292 -31.3406 -17.4397 -0.0174 -10.4520 -2.2929 -0.0344 -0.0006 -3968.8577 -3671.1345 -564.6519 -455.1624 -0.2662 -251.4903 -0.2221 -0.1621 -0.1543 -1398.4299 -687.2410 -639.2132 -0.1328 -0.0853 -40.8557 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.18679999999983 AuxInfo=1/0/N:14,20,21,16,18,17,19,10,12,11,13,7,8,5,9,6,15,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:34OO1O1NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1s4s5;s5;s5;s2s4;s7;s8;s7;s8;s4;s1s3s9;s10;s11;s12;s13;s16s18;s17s19;s10;s11;s12;s13;s14;s14;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.591250 0.000000 2.348547 3.103976 0.000000 2.294286 2.381156 3.539894 0.000000 2.419421 4.850495 4.724964 2.543284 0.000000 1.427761 3.548624 3.511717 1.416893 1.363468 0.000000 2.826674 6.001184 5.120126 3.864788 1.507000 2.482208 0.000000 3.829537 5.521767 6.037406 3.154431 1.503761 2.526678 2.565307 0.000000 2.371308 1.253923 2.512969 1.405536 3.677008 2.338396 4.760781 4.518842 0.000000 3.496117 6.725743 5.604449 4.705395 2.538880 3.371017 1.418086 3.415280 5.501239 0.000000 4.697397 6.104122 6.819097 3.860365 2.538557 3.425767 3.412674 1.419568 5.202748 4.483988 0.000000 3.493279 6.722948 5.599029 4.703813 2.538899 3.369573 1.418088 3.416852 5.498438 2.445375 3.760806 0.000000 4.697231 6.103906 6.820351 3.859867 2.538621 3.425415 3.413334 1.419572 5.202642 3.759572 2.444791 4.486507 0.000000 3.727239 2.931164 4.917310 1.470401 3.224498 2.584230 4.716634 3.131181 2.504447 5.569117 3.583817 5.568221 3.583377 0.000000 1.438859 2.501488 1.231118 2.331104 3.624897 2.338940 4.253059 4.860244 1.528094 4.869182 5.650483 4.867721 5.648746 3.748593 0.000000 4.536449 7.961041 6.449851 6.029307 3.837396 4.652536 2.456607 4.663757 6.724994 1.412617 5.564451 2.823711 4.999756 6.950895 5.898492 0.000000 6.050644 7.101495 8.135949 4.958941 3.837820 4.718386 4.660145 2.460120 6.328641 5.564452 1.413247 5.001084 2.823845 4.331694 6.941009 6.586797 0.000000 4.534280 7.958694 6.445166 6.028082 3.837412 4.651499 2.456612 4.664902 6.722717 2.823717 5.000252 1.412618 5.566851 6.950181 5.897305 2.444563 6.118450 0.000000 6.050521 7.101322 8.137007 4.958565 3.837867 4.718137 4.660627 2.460128 6.328565 4.999148 2.823853 5.567382 1.413249 4.331345 6.939603 6.117222 2.444730 6.589577 0.000000 4.979399 8.515218 6.835546 6.596345 4.347923 5.179846 2.841393 5.180657 7.263494 2.449969 5.783769 2.449965 5.784893 7.551596 6.354898 1.413754 6.831053 1.413753 6.831998 0.000000 6.628718 7.553251 8.724452 5.428508 4.349056 5.250737 5.177822 2.846041 6.825282 5.785061 2.450943 5.787742 2.450938 4.662844 7.506639 6.832791 1.414160 6.835045 1.414158 7.304351 0.000000 3.639416 6.516016 5.629835 4.573117 2.745298 3.414791 2.179086 3.475241 5.359638 1.095877 4.749008 3.438779 3.454899 5.348751 4.863464 2.177665 5.729291 3.919563 4.712565 3.442030 5.719196 0.000000 4.554749 6.045070 6.573236 3.936309 2.744052 3.460551 3.465770 2.178857 5.137974 4.740727 1.095993 3.444549 3.438076 3.861061 5.475427 5.718128 2.178534 4.700093 3.919814 5.704905 3.443193 5.192481 0.000000 3.634534 6.510857 5.620203 4.570200 2.745318 3.412231 2.179080 3.477992 5.354496 3.438774 3.458295 1.095876 4.752517 5.347078 4.860826 3.919556 4.716962 2.177670 5.733765 3.442029 5.724034 4.344626 2.848192 0.000000 4.554436 6.044649 6.575531 3.935414 2.744160 3.459918 3.466944 2.178863 5.137755 3.444537 3.438078 4.743273 1.095993 3.860299 5.472223 4.700902 3.919807 5.720899 2.178532 5.706964 3.443187 2.845967 4.343591 5.195416 0.000000 4.164671 3.682676 5.529014 2.130314 3.278914 2.930123 4.745922 2.910890 3.230576 5.780453 2.914153 5.387782 3.587400 1.101672 4.354415 7.112455 3.577380 6.797282 4.144249 7.552909 4.141900 5.724317 3.078159 4.997620 4.153500 0.000000 4.165079 3.682629 5.530477 2.130364 3.279707 2.930538 4.746921 2.911694 3.230851 5.389226 3.588499 5.781120 2.914362 1.101670 4.353175 6.798737 4.145157 7.113297 3.577531 7.554101 4.142405 4.999321 4.154804 5.724566 3.077911 1.791762 0.000000 4.337051 2.428931 5.028470 2.075305 4.259367 3.428123 5.725055 4.231626 2.516639 6.550101 4.603938 6.548643 4.603722 1.102445 3.990991 7.928643 5.250170 7.927445 5.249995 8.538730 5.546492 6.281786 4.807036 6.279067 4.806627 1.801508 1.801504 0.000000 5.297853 8.638811 7.055496 6.790216 4.712655 5.467069 3.446559 5.472149 7.433459 2.175368 6.464216 3.919323 5.583207 7.698720 6.581303 1.095634 7.404436 3.438862 6.649208 2.179639 7.491031 2.503543 6.713890 5.015152 5.120478 7.950109 7.445386 8.650943 0.000000 6.819744 7.735001 8.836176 5.712650 4.712775 5.533302 5.465613 3.449611 7.026222 6.460764 2.175906 5.580430 3.919463 5.036013 7.664837 7.399585 1.095632 6.645067 3.439155 7.483540 2.179970 6.722290 2.504512 5.133829 5.015414 4.131315 4.986068 5.860282 8.260476 0.000000 5.294552 8.634968 7.047882 6.788283 4.712677 5.465501 3.446565 5.473884 7.429798 3.919329 5.584614 2.175372 6.467355 7.697574 6.579413 3.438862 6.651729 1.095634 7.408368 2.179637 7.494685 5.015159 5.120375 2.503556 6.717157 7.443747 7.950771 8.648991 4.346525 7.028061 0.000000 6.819547 7.734714 8.837906 5.712066 4.712841 5.532922 5.466343 3.449620 7.026096 5.578808 3.919471 6.463989 2.175911 5.035475 7.662570 6.644280 3.439156 7.402890 1.095632 7.485076 2.179970 5.129485 5.015421 6.726904 2.504511 4.985067 4.131128 5.859999 7.025872 4.347057 8.264997 0.000000 5.964237 9.532724 7.675730 7.670337 5.443457 6.253524 3.936950 6.242767 8.285979 3.443032 6.796001 3.443029 6.797197 8.645658 7.298858 2.180736 7.785625 2.180734 7.786661 1.095561 8.241732 4.347171 6.692260 4.347173 6.694453 8.641296 8.642527 9.627636 2.513087 8.391409 2.513084 8.393119 0.000000 7.715102 8.460560 9.782365 6.425923 5.444420 6.327683 6.238368 3.941470 7.807967 6.795717 3.444012 6.798572 3.444009 5.535937 8.559102 7.785330 2.181221 7.787805 2.181220 8.239351 1.095430 6.706121 4.348461 6.711284 4.348457 4.980706 4.981107 6.326056 8.397406 2.513725 8.401483 2.513726 9.132423 0.000000 0.3384502 0.2831981 0.1735811 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= 229 229 229 229 229 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 60511 LenC2= 10354 LenP2D= 33690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 9.36D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 229 229 229 229 229 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -934.372081722774 -934.466344882159 -0.094263159385 -934.547563602126 -0.081218719967 -933.947228764112 0.600334838014 -934.758596200206 -0.811367436094 -934.795355874767 -0.036759674560 -934.802455503092 -0.007099628325 -934.803102820012 -0.000647316921 -934.803166069024 -0.000063249011 -934.803178995012 -0.000012925988 -934.803295362450 -0.000116367438 -934.803293514847 0.000001847603 -934.803296163633 -0.000002648786 -934.803296139432 0.000000024201 -934.803296286468 -0.000000147036 -934.803296304665 -0.000000018197 -934.803296304960 -0.000000000295 -934.803296304981 -0.000000000021 -934.803296305037 -0.000000000055 -934.803296305 19 9.312752815408e+02 -5.312985078152e+03 1.879853393550e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.77696988e-01 -2.52805495e+00 -4.90860447e-04 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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010781124 -0.007924217 -0.000006976 0.078361409 0.011442433 0.000010722 0.015177641 0.079453579 0.000009500 -0.011009782 -0.007530723 -0.000002592 -0.002189232 -0.006130341 -0.000000357 0.019897567 0.009657862 0.000001264 0.006793621 0.003259818 -0.000000580 0.003130389 0.004545757 0.000001828 -0.074915434 -0.008749173 -0.000013824 0.000642114 -0.000969715 0.004023138 -0.001976570 0.001031269 -0.004533980 0.000645625 -0.000965006 -0.004023572 -0.001977778 0.001028512 0.004534883 0.004709877 -0.001215890 0.000001423 -0.003349420 -0.066319723 0.000003788 -0.004953264 0.001333548 0.009378444 0.000027483 -0.005895516 -0.010104186 -0.004950204 0.001340056 -0.009378188 0.000025160 -0.005897751 0.010101401 -0.009477340 0.003368472 -0.000000712 0.001045778 -0.010930084 -0.000000455 0.002893167 -0.000554725 0.004319337 0.000201267 0.002721265 -0.003793077 0.002894973 -0.000551770 -0.004317891 0.000201013 0.002719918 0.003793360 0.000450062 0.001377105 0.002114015 0.000451560 0.001379136 -0.002114438 -0.003844038 0.004563917 -0.000000600 -0.002278544 0.000990456 0.004013189 0.000375885 -0.002310803 -0.003732092 -0.002277619 0.000993275 -0.004014166 0.000375055 -0.002312095 0.003732242 -0.004729806 0.001733405 -0.000000272 0.000410509 -0.004682251 -0.000000574 0.079453579 0.015655757 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -934.817323869606 -934.817373454774 -0.000049585168 -934.817372744302 0.000000710472 -934.817373989948 -0.000001245646 -934.817374141639 -0.000000151691 -934.817374198511 -0.000000056872 -934.817374199645 -0.000000001134 -934.817374199889 -0.000000000244 -934.817374199900 -0.000000000011 -934.817374199924 -0.000000000024 -934.817374200 10 9.302748967743e+02 -5.273331893700e+03 1.860589911384e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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= 27966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13246 0.85913 0.96218 0.90248 1.15510 1.00257 1.24387 0.31100 0.19292 0.46023 1.13256 0.85911 0.98235 0.84986 1.03958 1.30706 1.01670 0.20358 0.43013 0.36206 1.13258 0.85905 0.98914 0.84204 1.30447 1.06502 0.99119 0.41359 0.18368 0.34129 1.15917 0.83104 0.82429 0.71011 0.95998 0.98449 1.14581 0.06596 0.10164 0.42650 1.17425 0.81392 0.73270 0.53160 0.89663 0.89906 0.82287 -0.01396 -0.07636 0.29450 1.17442 0.81397 0.77385 0.25917 0.86210 0.77192 0.88719 -0.07593 -0.04166 0.21583 1.17437 0.81386 0.75183 0.46045 0.86686 0.79773 0.92475 -0.09411 0.14479 -0.19706 1.17437 0.81384 0.75075 0.46954 0.78225 0.88639 0.92244 0.21662 -0.15163 -0.17460 1.17446 0.81411 0.78306 0.26553 0.88380 0.85533 0.77529 0.08123 0.12764 0.17410 1.17440 0.81400 0.75379 0.54965 0.90239 0.77932 0.92512 0.07962 0.22235 0.16631 1.17440 0.81399 0.75232 0.55358 0.76109 0.91964 0.92690 0.24385 0.05855 0.17434 1.17440 0.81400 0.75380 0.54964 0.90247 0.77925 0.92510 0.07977 0.22225 0.16620 1.17440 0.81399 0.75232 0.55352 0.76111 0.91964 0.92689 0.24392 0.05853 0.17436 1.17422 0.81435 0.73362 0.72961 0.93079 0.79904 0.97046 0.17672 0.09268 0.21414 1.17460 0.81390 0.80110 0.30236 0.80818 0.89202 0.75215 0.14407 0.06650 0.16124 1.17442 0.81414 0.75636 0.52067 0.89823 0.77085 0.93397 0.04588 0.21828 0.09059 1.17442 0.81413 0.75603 0.52668 0.74965 0.91716 0.93534 0.24328 0.02118 0.08880 1.17442 0.81414 0.75636 0.52068 0.89820 0.77086 0.93398 0.04557 0.21845 0.09072 1.17442 0.81413 0.75603 0.52668 0.74966 0.91716 0.93533 0.24328 0.02121 0.08878 1.17442 0.81417 0.75591 0.53720 0.91917 0.77254 0.90948 0.15205 0.23174 -0.03014 1.17443 0.81416 0.75571 0.54121 0.75008 0.94152 0.90915 0.24132 0.13974 -0.03171 0.51576 0.25543 0.51519 0.24076 0.51575 0.25537 0.51519 0.24077 0.50941 0.22668 0.50940 0.22670 0.50350 0.22469 0.51565 0.25572 0.51521 0.25133 0.51565 0.25571 0.51521 0.25133 0.51559 0.25337 0.51513 0.25026 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.221940 -0.182992 -0.122054 -0.208998 -0.075220 0.359139 0.356524 0.310019 0.065457 -0.366957 -0.378670 -0.366893 -0.378665 -0.635627 0.083877 -0.223385 -0.226660 -0.223372 -0.226679 -0.236521 -0.235615 0.228806 0.244047 0.228879 0.244042 0.263911 0.263901 0.271812 0.228631 0.233460 0.228641 0.233457 0.231036 0.234607 0.00000 -1.12705090e+00 -2.67397224e+00 3.39386505e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8647 -6.7966 0.0086 7.3756 -130.8821 -133.4021 -107.5889 -20.6376 0.0214 0.0200 -6.9244 -9.4444 16.3688 -20.6376 0.0214 0.0200 -124.5847 -140.6622 -0.0312 -38.9762 -21.6307 0.0753 -11.3018 -3.4644 0.0908 0.1058 -4075.1817 -3803.4247 -571.1797 -505.6626 -0.0592 -283.8215 0.7939 -0.0497 0.2105 -1465.7699 -702.9902 -660.6321 0.1204 0.3962 -48.0099 0 -934.8173742 4.266E-9 1.715E-4 -5.1481133,-7.0216966,12.1698099,-15.3435613,0.0159194,0.0148327 C01 [X(C17H13N1O3)] -1.1270509 -2.6739722 0.0033939 @ -0.000174755 -0.000077990 0.000297067 -0.000077580 -0.000040482 -0.000142687 0.000012844 -0.000016716 0.000531073 0.000021015 -0.000012048 -0.000060366 -0.000103275 0.000107819 0.000009859 0.000137423 0.000098629 0.000036954 0.000039393 0.000037280 0.000017320 0.000118862 -0.000090956 -0.000018442 0.000186683 -0.000078524 0.000739597 -0.000040647 -0.000005129 -0.000008622 -0.000059801 -0.000029960 0.000022038 -0.000025103 0.000008332 0.000005465 -0.000047400 -0.000015428 -0.000020314 0.000000726 0.000031516 -0.000056401 -0.000047578 0.000045909 -0.001363343 0.000017151 0.000001301 0.000030481 -0.000001543 0.000014941 -0.000037247 0.000015056 -0.000001061 -0.000026535 -0.000002811 0.000012883 0.000033448 -0.000009961 -0.000008441 -0.000001133 -0.000004839 -0.000015934 0.000001176 0.000016569 -0.000004158 0.000028966 -0.000010785 0.000015644 -0.000028184 0.000018546 -0.000000999 -0.000028185 -0.000008899 0.000016145 0.000029605 0.000039317 -0.000004067 0.000027882 0.000016372 0.000018836 -0.000020103 0.000002409 -0.000001943 0.000000021 -0.000006813 0.000006527 0.000020300 0.000001775 -0.000006094 -0.000018613 -0.000005791 0.000006109 -0.000019867 0.000000994 -0.000005545 0.000018783 -0.000019748 0.000016006 0.000000016 0.000002192 -0.000022403 -0.000000006 266.18679999999983 AuxInfo=1/0/N:14,20,21,16,18,17,19,10,12,11,13,7,8,5,9,6,15,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:34OO1O1NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1s4s5;s5;s5;s2s4;s7;s8;s7;s8;s4;s1s3s9;s10;s11;s12;s13;s16s18;s17s19;s10;s11;s12;s13;s14;s14;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000257073 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C17H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.18679999999983 0 1 AuxInfo=1/0/N:14,20,21,16,18,17,19,10,12,11,13,7,8,5,9,6,15,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:34OO1O1NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1s4s5;s5;s5;s2s4;s7;s8;s7;s8;s4;s1s3s9;s10;s11;s12;s13;s16s18;s17s19;s10;s11;s12;s13;s14;s14;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17679.inp" -scrdir="/scratch/" chk=000257073-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000257073 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001360 0.000174 0.015311 0.003574 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.851328e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1547.6496927231 236 556 236 73 73 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.18679999999983 AuxInfo=1/0/N:14,20,21,16,18,17,19,10,12,11,13,7,8,5,9,6,15,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:34OO1O1NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1s4s5;s5;s5;s2s4;s7;s8;s7;s8;s4;s1s3s9;s10;s11;s12;s13;s16s18;s17s19;s10;s11;s12;s13;s14;s14;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.591250 0.000000 2.348547 3.103976 0.000000 2.294287 2.381157 3.539894 0.000000 2.419421 4.850495 4.724964 2.543284 0.000000 1.427761 3.548624 3.511716 1.416893 1.363468 0.000000 2.826674 6.001184 5.120126 3.864789 1.507001 2.482208 0.000000 3.829537 5.521768 6.037406 3.154431 1.503761 2.526679 2.565307 0.000000 2.371308 1.253922 2.512969 1.405537 3.677009 2.338397 4.760782 4.518843 0.000000 3.496117 6.725743 5.604449 4.705395 2.538880 3.371017 1.418086 3.415280 5.501240 0.000000 4.697397 6.104122 6.819096 3.860364 2.538556 3.425767 3.412674 1.419567 5.202748 4.483988 0.000000 3.493279 6.722948 5.599028 4.703813 2.538899 3.369573 1.418088 3.416852 5.498438 2.445375 3.760807 0.000000 4.697231 6.103906 6.820351 3.859868 2.538621 3.425415 3.413334 1.419572 5.202643 3.759573 2.444791 4.486507 0.000000 3.727239 2.931164 4.917310 1.470400 3.224498 2.584231 4.716635 3.131182 2.504447 5.569117 3.583817 5.568221 3.583378 0.000000 1.438860 2.501488 1.231118 2.331104 3.624897 2.338940 4.253059 4.860245 1.528094 4.869182 5.650483 4.867721 5.648746 3.748593 0.000000 4.536449 7.961041 6.449851 6.029308 3.837397 4.652535 2.456606 4.663757 6.724994 1.412617 5.564451 2.823711 4.999756 6.950895 5.898492 0.000000 6.050644 7.101496 8.135949 4.958941 3.837820 4.718387 4.660145 2.460120 6.328642 5.564452 1.413247 5.001084 2.823846 4.331695 6.941010 6.586797 0.000000 4.534280 7.958695 6.445166 6.028083 3.837413 4.651499 2.456612 4.664903 6.722718 2.823718 5.000253 1.412619 5.566852 6.950182 5.897305 2.444564 6.118450 0.000000 6.050520 7.101322 8.137007 4.958565 3.837866 4.718137 4.660627 2.460127 6.328566 4.999148 2.823853 5.567382 1.413248 4.331345 6.939603 6.117222 2.444730 6.589577 0.000000 4.979399 8.515219 6.835546 6.596346 4.347924 5.179846 2.841393 5.180658 7.263495 2.449970 5.783769 2.449965 5.784894 7.551597 6.354899 1.413755 6.831053 1.413753 6.831998 0.000000 6.628718 7.553251 8.724452 5.428508 4.349056 5.250737 5.177822 2.846041 6.825282 5.785061 2.450943 5.787742 2.450938 4.662845 7.506640 6.832790 1.414159 6.835046 1.414158 7.304351 0.000000 3.639416 6.516016 5.629834 4.573117 2.745298 3.414790 2.179086 3.475242 5.359638 1.095876 4.749008 3.438779 3.454899 5.348751 4.863464 2.177665 5.729291 3.919563 4.712566 3.442031 5.719196 0.000000 4.554749 6.045071 6.573235 3.936309 2.744052 3.460552 3.465771 2.178857 5.137975 4.740727 1.095993 3.444549 3.438077 3.861061 5.475427 5.718129 2.178534 4.700094 3.919814 5.704905 3.443193 5.192481 0.000000 3.634534 6.510857 5.620203 4.570200 2.745318 3.412231 2.179080 3.477991 5.354496 3.438774 3.458295 1.095876 4.752517 5.347077 4.860826 3.919556 4.716961 2.177671 5.733764 3.442029 5.724033 4.344625 2.848192 0.000000 4.554435 6.044648 6.575530 3.935414 2.744159 3.459917 3.466943 2.178863 5.137754 3.444536 3.438077 4.743273 1.095993 3.860299 5.472223 4.700901 3.919807 5.720900 2.178532 5.706964 3.443188 2.845967 4.343591 5.195415 0.000000 4.164671 3.682676 5.529013 2.130313 3.278913 2.930124 4.745923 2.910891 3.230576 5.780453 2.914153 5.387782 3.587400 1.101672 4.354415 7.112455 3.577380 6.797283 4.144249 7.552909 4.141900 5.724317 3.078159 4.997620 4.153500 0.000000 4.165079 3.682629 5.530477 2.130364 3.279706 2.930538 4.746920 2.911693 3.230851 5.389225 3.588499 5.781120 2.914362 1.101670 4.353175 6.798736 4.145157 7.113297 3.577531 7.554101 4.142405 4.999320 4.154804 5.724565 3.077909 1.791762 0.000000 4.337050 2.428931 5.028470 2.075304 4.259366 3.428123 5.725055 4.231626 2.516639 6.550101 4.603938 6.548643 4.603721 1.102444 3.990991 7.928643 5.250170 7.927445 5.249995 8.538730 5.546492 6.281786 4.807036 6.279066 4.806626 1.801508 1.801504 0.000000 5.297853 8.638811 7.055496 6.790217 4.712655 5.467068 3.446559 5.472150 7.433459 2.175368 6.464216 3.919323 5.583207 7.698720 6.581303 1.095634 7.404436 3.438862 6.649208 2.179639 7.491031 2.503543 6.713891 5.015152 5.120478 7.950109 7.445385 8.650943 0.000000 6.819743 7.735000 8.836175 5.712649 4.712774 5.533301 5.465613 3.449610 7.026222 6.460764 2.175906 5.580429 3.919463 5.036013 7.664837 7.399585 1.095632 6.645067 3.439154 7.483540 2.179969 6.722290 2.504511 5.133828 5.015414 4.131314 4.986067 5.860281 8.260476 0.000000 5.294552 8.634968 7.047882 6.788284 4.712678 5.465501 3.446566 5.473884 7.429798 3.919330 5.584615 2.175373 6.467355 7.697574 6.579413 3.438862 6.651729 1.095634 7.408368 2.179637 7.494685 5.015159 5.120376 2.503557 6.717157 7.443748 7.950770 8.648991 4.346525 7.028061 0.000000 6.819547 7.734714 8.837906 5.712066 4.712841 5.532922 5.466343 3.449620 7.026097 5.578809 3.919471 6.463989 2.175911 5.035476 7.662570 6.644280 3.439156 7.402890 1.095633 7.485077 2.179970 5.129486 5.015422 6.726904 2.504512 4.985067 4.131128 5.859999 7.025873 4.347056 8.264998 0.000000 5.964236 9.532724 7.675729 7.670338 5.443458 6.253523 3.936950 6.242767 8.285979 3.443032 6.796001 3.443029 6.797197 8.645658 7.298859 2.180736 7.785625 2.180734 7.786661 1.095561 8.241732 4.347171 6.692260 4.347173 6.694453 8.641296 8.642526 9.627636 2.513087 8.391408 2.513084 8.393120 0.000000 7.715102 8.460560 9.782365 6.425923 5.444420 6.327683 6.238367 3.941470 7.807967 6.795717 3.444012 6.798572 3.444009 5.535937 8.559102 7.785330 2.181221 7.787806 2.181220 8.239351 1.095430 6.706122 4.348461 6.711283 4.348458 4.980705 4.981107 6.326055 8.397406 2.513725 8.401483 2.513726 9.132423 0.000000 C17H13NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.18679999999983 AuxInfo=1/0/N:14,20,21,16,18,17,19,10,12,11,13,7,8,5,9,6,15,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:34OO1O1NC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1s4s5;s5;s5;s2s4;s7;s8;s7;s8;s4;s1s3s9;s10;s11;s12;s13;s16s18;s17s19;s10;s11;s12;s13;s14;s14;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3384502 0.2831981 0.1735811 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 60511 LenC2= 10354 LenP2D= 33690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 9.36D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 229 229 229 229 229 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -934.392299280685 -934.459238934920 -0.066939654235 -934.508957581984 -0.049718647064 -933.897183483394 0.611774098590 -934.777547606862 -0.880364123468 -934.805071010426 -0.027523403564 -934.815982815632 -0.010911805206 -934.817380515967 -0.001397700335 -934.817479150858 -0.000098634892 -934.817499807414 -0.000020656556 -934.817504973690 -0.000005166276 -934.817333337601 0.000171636089 -934.817332232363 0.000001105238 -934.817333761963 -0.000001529600 -934.817334054633 -0.000000292670 -934.817334163632 -0.000000108999 -934.817334170910 -0.000000007278 -934.817334171489 -0.000000000579 -934.817334171584 -0.000000000095 -934.817334171583 0.000000000001 -934.817334172 20 9.302753482833e+02 -5.273332722820e+03 1.860590347642e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 402653184 MDV= 11401698 LenX= 11401698 LenY= 11345561 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= 27966 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728620. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 8.62D+02 2.52D+01. AX will form 102 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 4.68D+02 5.14D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 1.82D+00 1.60D-01. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 2.10D-03 4.03D-03. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 85 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 4.93D-07 6.51D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 18 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 5.24D-11 8.85D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 1.06D-14 9.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 514 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.277 -7.089 215.975 -0.059 0.056 156.892 525.400 -26.983 372.252 -0.267 0.248 342.000 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4024.300S 2018-02-23T11:07:28.000+01:00 -18.84399 -18.79320 -18.77567 -14.08803 -10.05423 -10.03687 -10.02973 -9.95272 -9.94651 -9.94380 -9.93255 -9.92766 -9.92764 -9.92732 -9.92726 -9.92656 -9.91561 -9.91559 -9.91440 -9.91432 -9.91374 -1.05648 -0.98620 -0.98149 -0.89715 -0.80761 -0.78745 -0.75460 -0.70260 -0.69543 -0.69524 -0.68467 -0.68270 -0.62020 -0.58137 -0.57155 -0.56748 -0.55270 -0.55060 -0.53434 -0.49000 -0.47722 -0.46655 -0.46414 -0.44252 -0.42566 -0.42392 -0.41253 -0.40799 -0.40762 -0.40436 -0.39718 -0.39372 -0.38603 -0.38147 -0.37979 -0.35949 -0.35751 -0.34917 -0.34222 -0.33524 -0.32509 -0.32377 -0.31313 -0.31084 -0.27500 -0.27358 -0.24786 -0.24751 -0.23391 -0.23354 -0.22792 -0.21850 -0.12248 -0.06573 -0.06205 -0.04364 -0.04301 -0.02189 0.00958 0.03814 0.05811 0.06409 0.07201 0.08163 0.09133 0.09429 0.11093 0.11259 0.11783 0.12379 0.12511 0.12602 0.13641 0.13704 0.14040 0.14501 0.16047 0.16555 0.16846 0.17859 0.18649 0.18666 0.19494 0.19801 0.21375 0.21931 0.22686 0.23538 0.24360 0.24681 0.25755 0.25896 0.26301 0.27261 0.27296 0.28671 0.28794 0.28864 0.30328 0.30716 0.31658 0.32343 0.33154 0.33818 0.33889 0.34709 0.35056 0.35384 0.36298 0.36636 0.37203 0.37852 0.38296 0.38555 0.39559 0.40409 0.40533 0.40646 0.41140 0.41322 0.41628 0.43204 0.44237 0.44634 0.45313 0.46298 0.46482 0.47615 0.48745 0.50706 0.51126 0.51628 0.52044 0.53153 0.57011 0.57485 0.58584 0.58859 0.59274 0.60398 0.61472 0.61588 0.61768 0.64714 0.66363 0.67583 0.68217 0.70880 0.72143 0.73044 0.73360 0.74229 0.74637 0.75308 0.78137 0.80188 0.84559 0.84745 0.86411 0.87328 0.88260 0.88916 0.89780 0.90489 0.91898 0.91912 0.94490 0.96008 0.98146 0.99675 1.01053 1.01842 1.03523 1.04912 1.07727 1.11089 1.12974 1.13455 1.14474 1.16731 1.18396 1.18926 1.20180 1.23012 1.24264 1.29168 1.32288 1.33119 1.39617 1.48202 1.51653 1.64009 1.66202 1.77211 22.25209 22.36052 22.40057 22.45180 22.48908 22.53438 22.53512 22.54316 22.54697 22.57740 22.62931 22.64696 22.66864 22.67373 22.72008 22.75292 22.78441 31.46803 41.49814 41.50779 41.51726 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.221899 -0.182984 -0.122048 -0.208928 -0.075363 0.359030 0.356803 0.310266 0.065465 -0.367075 -0.378774 -0.367012 -0.378767 -0.635626 0.083890 -0.223386 -0.226659 -0.223375 -0.226676 -0.236530 -0.235653 0.228810 0.244078 0.228883 0.244073 0.263900 0.263890 0.271817 0.228629 0.233460 0.228640 0.233456 0.231045 0.234620 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 21 O O O N C C C C C C C C C C C C C C C C C -0.221899 -0.182984 -0.122048 -0.208928 -0.075363 0.359030 0.356803 0.310266 0.065465 -0.138266 -0.134696 -0.138129 -0.134694 0.163980 0.083890 0.005242 0.006801 0.005265 0.006780 -0.005485 -0.001033 0.00000 2.52643178e+00 -1.42736588e+00 -2.75993082e-03 2.41276838e+02 -7.08903763e+00 2.15974903e+02 -5.85730211e-02 5.58500778e-02 1.56891583e+02 -53.5999 -30.5931 -4.4207 -4.2644 -0.0008 -0.0005 0.0003 1.9304 44.4421 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -53.5826 -30.5127 44.4277 48.2988 59.6575 62.3110 107.8899 145.3963 175.1957 194.4736 233.9856 237.6880 250.0453 254.6708 288.0186 324.5751 333.0150 393.6931 399.4547 457.8741 473.2672 509.3307 532.9688 545.2195 584.0708 610.2978 612.4016 640.3656 655.2884 676.4774 679.8532 698.3584 708.1035 736.0294 747.7585 752.9763 797.3566 845.9357 858.0858 892.2925 909.4512 925.6980 940.4857 971.2081 972.0426 980.3226 987.5980 989.0935 994.1975 999.6294 1020.6028 1027.9184 1034.1934 1074.2383 1080.6409 1118.8481 1124.6624 1173.0823 1174.0575 1176.6451 1185.7939 1189.0387 1271.4895 1281.8844 1302.2681 1313.1728 1338.4418 1364.2000 1370.4419 1425.9256 1429.7248 1440.1582 1476.8532 1476.9997 1477.7957 1480.7665 1580.9241 1585.1833 1604.1362 1608.3181 1650.6052 1676.6089 1737.5858 3008.0395 3109.0368 3114.7893 3124.9208 3126.1614 3128.0045 3130.2161 3141.1063 3142.6278 3150.5409 3151.5852 3166.8307 3167.8342 3.7136 3.9594 4.7818 5.6085 6.3295 7.0961 4.5753 7.0682 1.0848 5.0934 4.6635 4.3878 6.5679 4.6733 5.5915 5.5912 7.1435 2.8039 2.8547 10.8061 3.5820 3.8953 8.8081 6.8539 7.7969 6.8125 6.4799 6.7187 8.6677 9.2453 6.7644 1.8858 1.7781 11.9882 2.5050 1.8964 3.2772 1.2480 1.2405 4.0455 1.8096 1.8860 2.9567 1.3899 3.5680 1.3790 6.0666 6.0916 1.3224 1.3289 3.9839 2.1859 2.5116 1.6140 1.6039 4.4305 1.3131 1.0519 1.0526 3.0031 1.1112 1.1124 3.3538 4.4715 1.4076 1.3584 7.1148 5.8453 7.2464 2.1949 2.2073 1.2110 1.6857 1.0559 2.1746 1.3159 5.9296 6.0540 6.1489 6.1502 11.6955 11.3762 12.8192 1.0325 1.1026 1.1021 1.0847 1.0850 1.0879 1.0879 1.0921 1.0924 1.0967 1.0968 1.1018 1.1017 0.0063 0.0022 0.0056 0.0077 0.0133 0.0162 0.0314 0.0880 0.0196 0.1135 0.1504 0.1461 0.2419 0.1786 0.2733 0.3470 0.4668 0.2561 0.2684 1.3348 0.4727 0.5954 1.4741 1.2004 1.5671 1.4950 1.4318 1.6233 2.1929 2.4927 1.8421 0.5419 0.5253 3.8264 0.8252 0.6335 1.2276 0.5262 0.5382 1.8977 0.8819 0.9522 1.5409 0.7724 1.9863 0.7808 3.4862 3.5112 0.7701 0.7824 2.4449 1.3608 1.5827 1.0974 1.1035 3.2677 0.9786 0.8529 0.8549 2.4497 0.9206 0.9266 3.1946 4.3291 1.4064 1.3802 7.5095 6.4093 8.0186 2.6294 2.6583 1.4798 2.1662 1.3572 2.7981 1.7000 8.7317 8.9630 9.3224 9.3731 18.7740 18.8412 22.8035 5.5042 6.2796 6.2998 6.2408 6.2473 6.2714 6.2802 6.3489 6.3562 6.4138 6.4183 6.5102 6.5137 0.0272 0.2517 1.8996 0.7607 0.7017 0.2902 2.0374 0.1189 0.0004 3.3508 0.0259 0.3124 0.1989 0.4144 0.1152 7.1862 1.0442 0.0047 0.0079 16.9310 5.9607 7.1606 1.3204 4.9343 8.6648 1.1066 0.0695 18.5559 1.6345 2.4372 11.2705 43.0263 74.4816 0.0005 17.5038 28.9091 54.1537 0.0056 0.1823 28.7908 44.5336 14.6640 46.5938 0.0169 7.8558 0.1959 2.5769 5.6163 0.0339 0.2387 27.8269 1.3355 19.6794 0.0734 22.2776 91.2600 0.1503 0.0098 0.0142 14.2387 0.6082 2.8804 28.9388 17.7782 0.0014 1.5936 59.2672 0.0001 0.0655 0.0158 15.1177 39.0393 30.4999 27.0829 17.8965 17.6996 0.7138 3.6324 7.1864 7.3071 392.8058 46.9213 543.3616 20.0035 10.8800 1.1789 5.8730 3.0675 0.0015 0.0001 20.1933 6.9962 1.2405 62.9446 25.4531 20.7795 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.01 0.19 -0.11 0.01 0.09 0.05 -0.04 -0.19 0.11 0.01 -0.09 -0.05 -0.04 0.00 0.00 0.02 0.00 0.00 0.01 0.19 -0.11 0.03 0.08 0.05 -0.04 -0.19 0.11 0.03 -0.08 -0.05 -0.04 0.00 0.00 0.03 0.00 0.00 -0.05 0.35 -0.20 0.01 0.16 0.09 -0.03 -0.35 0.20 0.00 -0.16 -0.09 -0.03 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