Gaussian 09 GINC-KIMIK2081 CBGUSER 000250379 EM64L-G09RevD.01 10-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 244.16469999999987 0 1 AuxInfo=1/0/N:19,11,12,17,18,13,14,15,16,7,9,8,10,4,3,6,5,1,2/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.2,18.1,19.1/rA:31O1O1NN2NN2C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s1s2;s3s4;;s3;s4;s5;s7;s7;s8;s8;s10s13;s10s14;s9s11;s9s12;s7;s13;s14;s11;s12;s15;s16;s17;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12571.inp" -scrdir="/scratch/" chk=000250379.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 000250379 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 16 14 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 1 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 2 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 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 2 3 3 3 4 4 5 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 19 19 19 5 5 6 8 31 6 9 10 11 12 19 13 14 17 18 15 16 17 22 18 23 15 20 16 21 24 25 26 27 28 29 30 1.222 1.2215 1.3716 1.4154 1.0311 1.2591 1.4446 1.4681 1.405 1.405 1.4933 1.4172 1.4136 1.4045 1.4045 1.407 1.4084 1.3948 1.0894 1.3948 1.0894 1.388 1.0888 1.3871 1.0927 1.0971 1.0972 1.089 1.089 1.0985 1.0985 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 6 1 1 2 3 11 11 12 3 3 13 4 4 17 5 5 15 7 7 17 7 7 18 8 8 15 8 8 16 10 10 13 10 10 14 9 9 11 9 9 12 7 7 7 28 28 29 3 3 3 4 5 5 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 8 31 31 9 2 10 10 4 12 19 19 13 14 14 17 18 18 15 16 16 17 22 22 18 23 23 15 20 20 16 21 21 13 24 24 14 25 25 11 26 26 12 27 27 28 29 30 29 30 30 118.762 121.761 119.477 118.0214 124.5189 117.6921 117.789 114.1811 119.4812 120.2527 120.2624 116.939 122.5423 120.5187 119.3617 119.3545 120.9733 119.5942 119.6418 120.764 120.6156 119.9185 119.4659 120.6154 119.9204 119.4642 119.5018 120.8452 119.6531 119.5504 120.2233 120.2263 119.8118 119.4372 120.751 119.8533 119.3834 120.7633 119.1562 120.3857 120.4572 119.1564 120.3859 120.4568 112.4215 112.4092 110.6918 106.8205 107.0888 107.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 31 6 6 31 31 9 6 6 1 1 2 2 12 12 19 19 11 11 19 19 11 11 11 12 12 12 3 3 14 14 3 3 13 13 4 4 18 18 4 4 17 17 5 5 16 16 5 5 15 15 7 7 22 22 7 7 23 23 8 8 20 20 8 8 21 21 3 3 3 3 3 3 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 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 6 6 8 8 8 8 6 9 9 10 10 10 10 11 11 11 11 12 12 12 12 19 19 19 19 19 19 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 4 4 13 14 13 14 3 17 18 15 16 15 16 17 22 17 22 18 23 18 23 28 29 30 28 29 30 15 20 15 20 16 21 16 21 11 26 11 26 12 27 12 27 13 24 13 24 14 25 14 25 9 26 9 26 9 27 9 27 10 24 10 24 10 25 10 25 179.996 0.0047 -179.9756 0.0278 0.0159 -179.9807 179.9942 93.1056 -93.2292 -0.005 179.9952 179.9923 -0.0075 -0.0908 179.9442 -179.3943 0.6407 0.0901 -179.9447 179.3935 -0.6413 -150.8428 -30.2621 89.4447 29.8592 150.4399 -89.8533 -179.9945 0.0062 0.0022 -179.9971 179.9947 -0.0058 -0.0018 179.9977 173.0717 -6.5936 -0.4881 179.8466 -173.0729 6.5924 0.4874 -179.8474 179.9995 -0.0007 -0.0006 179.9991 -179.9991 0.0004 0.0011 -179.9994 0.2866 179.9517 -179.7482 -0.0832 -0.2851 -179.9501 179.7495 0.0845 -0.001 179.9992 179.9983 -0.0014 0.0001 -179.9994 -179.9994 0.0011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 186 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= 9591 NPrTT= 49890 LenC2= 7612 LenP2D= 24695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.61D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00661 0.00738 0.00792 0.01476 0.01546 0.01560 0.01630 0.01747 0.01789 0.01916 0.02009 0.02011 0.02030 0.02035 0.02068 0.02075 0.02085 0.02090 0.02098 0.02107 0.02148 0.02152 0.02179 0.02297 0.07131 0.07279 0.07999 0.10144 0.15211 0.15410 0.15562 0.15916 0.15985 0.16000 0.16001 0.16004 0.16007 0.16018 0.16077 0.16150 0.18125 0.20760 0.21881 0.22011 0.22244 0.22995 0.23260 0.23784 0.24874 0.24927 0.25001 0.25010 0.25479 0.29404 0.32611 0.33532 0.33671 0.33707 0.33855 0.33970 0.33999 0.34511 0.34600 0.34888 0.34909 0.34952 0.34971 0.35717 0.40101 0.40470 0.41348 0.41579 0.42373 0.42849 0.43616 0.43848 0.44068 0.44962 0.45214 0.45904 0.47065 0.47594 0.50357 0.52527 0.67762 0.72458 0.94623 RFO step: Lambda=-1.37788950D-07. 1 2 0.00095718 0.00000090 0.00000081 0.00000002 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 D67 2.44859 2.44787 2.60122 2.64078 1.95046 2.47529 2.69603 2.77885 2.69052 2.68226 2.86643 2.69427 2.69437 2.69202 2.68255 2.67380 2.67574 2.65569 2.07273 2.66154 2.07160 2.64869 2.07148 2.64822 2.06321 2.06530 2.06580 2.06784 2.06913 2.08629 2.08643 2.09349 2.12491 2.04234 2.11594 2.00754 2.15992 2.06138 2.06189 1.92656 2.06131 2.10906 2.11265 2.06757 2.12170 2.09391 2.19012 2.01022 2.08284 2.08146 2.08434 2.11738 2.12170 2.07716 2.08433 2.11185 2.08495 2.08639 2.09843 2.09333 2.09142 2.08979 2.08151 2.11189 2.07922 2.08186 2.12211 2.08764 2.07771 2.11784 2.08875 2.08539 2.10904 2.09991 2.06527 2.11800 1.94764 1.94766 1.93577 1.88782 1.87108 1.87027 -3.13767 0.00199 -3.13744 0.00449 0.00616 -3.13508 -3.13769 0.01263 -3.12745 0.00237 -3.13978 -3.13892 0.00211 0.00559 -3.13531 -3.11662 0.02567 -0.00613 3.13465 3.11604 -0.02637 -2.64211 -0.52774 1.55616 0.51944 2.63381 -1.56547 -3.14104 0.00085 0.00021 -3.14108 3.14079 -0.00025 -0.00046 -3.14149 -3.14089 -0.00238 -0.00087 3.13764 3.14049 0.00295 0.00031 -3.13723 3.14056 -0.00100 -0.00046 3.14116 -3.14080 0.00021 0.00021 3.14123 -0.00215 -3.14061 3.13875 0.00028 0.00328 3.14070 -3.13749 -0.00008 0.00024 -3.14138 3.14153 -0.00009 0.00024 -3.14076 3.14126 0.00026 -0.00005 -0.00003 0.00013 -0.00001 -0.00004 -0.00002 0.00006 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00005 -0.00003 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-0.00013 -0.00014 -0.00014 -0.00013 -0.00014 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00005 -0.00001 0.00002 -0.00002 0.00004 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00000 0.00004 0.00001 -0.00001 0.00003 0.00003 0.00007 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00005 0.00039 0.00000 -0.00011 -0.00003 0.00016 -0.00010 0.00002 -0.00006 0.00003 0.00001 0.00000 0.00011 -0.00010 -0.00006 -0.00002 -0.00002 -0.00003 0.00009 -0.00002 0.00006 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00005 -0.00005 -0.00008 -0.00003 0.00000 -0.00015 -0.00005 0.00021 0.00005 -0.00004 0.00005 -0.00001 -0.00037 0.00007 0.00007 -0.00013 -0.00003 0.00007 -0.00004 0.00012 -0.00014 0.00001 0.00000 -0.00003 0.00003 -0.00012 0.00006 0.00007 0.00004 -0.00014 0.00010 0.00005 0.00002 -0.00006 0.00000 0.00003 -0.00003 -0.00005 0.00004 0.00001 0.00001 0.00002 -0.00003 0.00007 -0.00022 0.00014 -0.00008 0.00019 -0.00012 0.00005 0.00006 -0.00004 -0.00005 0.00004 -0.00005 0.00054 0.00054 -0.00041 -0.00053 -0.00041 -0.00053 -0.00016 -0.00027 -0.00027 0.00020 0.00018 -0.00003 -0.00004 0.00021 0.00032 0.00001 0.00012 -0.00036 -0.00022 -0.00016 -0.00002 -0.00240 -0.00239 -0.00245 -0.00261 -0.00260 -0.00266 -0.00017 -0.00018 -0.00005 -0.00006 0.00010 0.00017 -0.00002 0.00004 0.00039 -0.00026 0.00039 -0.00026 -0.00054 -0.00008 -0.00054 -0.00008 -0.00001 0.00003 0.00001 0.00004 -0.00006 0.00001 -0.00008 0.00000 -0.00024 0.00043 -0.00034 0.00033 0.00054 0.00006 0.00039 -0.00008 0.00005 0.00002 0.00007 0.00003 0.00008 0.00001 0.00002 -0.00006 -0.00007 -0.00005 0.00044 0.00003 -0.00012 -0.00005 0.00012 -0.00007 0.00000 -0.00006 0.00003 0.00000 0.00000 0.00010 -0.00012 -0.00007 -0.00002 -0.00001 -0.00004 0.00008 -0.00002 0.00007 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00005 -0.00007 -0.00009 -0.00003 0.00000 -0.00019 -0.00004 0.00022 -0.00007 -0.00006 0.00006 -0.00001 -0.00040 0.00008 0.00007 -0.00015 -0.00004 0.00009 -0.00005 0.00002 -0.00008 0.00006 0.00000 -0.00002 0.00003 -0.00015 0.00007 0.00008 0.00006 -0.00016 0.00009 0.00005 0.00002 -0.00007 0.00000 0.00003 -0.00003 -0.00005 0.00004 0.00001 0.00001 0.00002 -0.00004 0.00007 -0.00024 0.00017 -0.00012 0.00025 -0.00013 0.00006 0.00006 -0.00006 -0.00005 0.00004 -0.00006 0.00044 0.00041 -0.00047 -0.00060 -0.00044 -0.00057 -0.00020 -0.00003 -0.00001 0.00021 0.00019 -0.00001 -0.00002 0.00021 0.00030 0.00001 0.00010 -0.00037 -0.00026 -0.00017 -0.00006 -0.00254 -0.00252 -0.00259 -0.00275 -0.00273 -0.00280 -0.00017 -0.00019 -0.00005 -0.00007 0.00011 0.00017 -0.00002 0.00004 0.00037 -0.00025 0.00035 -0.00028 -0.00053 -0.00010 -0.00051 -0.00009 -0.00001 0.00004 0.00001 0.00005 -0.00006 0.00001 -0.00008 -0.00001 -0.00020 0.00043 -0.00030 0.00034 0.00053 0.00009 0.00042 -0.00002 0.00005 0.00001 0.00007 0.00003 0.00009 0.00001 0.00002 -0.00006 2.44853 2.44782 2.60166 2.64080 1.95034 2.47524 2.69615 2.77878 2.69052 2.68220 2.86646 2.69427 2.69437 2.69212 2.68242 2.67373 2.67571 2.65568 2.07269 2.66162 2.07158 2.64876 2.07145 2.64823 2.06319 2.06529 2.06578 2.06779 2.06907 2.08620 2.08640 2.09348 2.12473 2.04230 2.11616 2.00746 2.15987 2.06144 2.06188 1.92616 2.06139 2.10913 2.11250 2.06753 2.12179 2.09387 2.19015 2.01014 2.08290 2.08146 2.08432 2.11741 2.12155 2.07723 2.08441 2.11191 2.08480 2.08648 2.09848 2.09335 2.09135 2.08979 2.08153 2.11186 2.07917 2.08190 2.12211 2.08765 2.07774 2.11780 2.08883 2.08515 2.10921 2.09979 2.06552 2.11787 1.94770 1.94772 1.93571 1.88776 1.87112 1.87022 -3.13723 0.00240 -3.13791 0.00390 0.00572 -3.13565 -3.13789 0.01260 -3.12746 0.00258 -3.13959 -3.13893 0.00209 0.00580 -3.13501 -3.11661 0.02577 -0.00650 3.13438 3.11587 -0.02643 -2.64465 -0.53026 1.55357 0.51669 2.63108 -1.56828 -3.14121 0.00066 0.00017 -3.14114 3.14089 -0.00007 -0.00048 -3.14144 -3.14052 -0.00264 -0.00052 3.13736 3.13996 0.00284 -0.00020 -3.13732 3.14056 -0.00097 -0.00045 3.14121 -3.14087 0.00022 0.00014 3.14122 -0.00235 -3.14019 3.13845 0.00062 0.00381 3.14079 -3.13707 -0.00009 0.00029 -3.14137 -3.14158 -0.00006 0.00033 -3.14075 3.14128 0.00021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000020 0.006318 0.000957 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.854166e-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 2 3 3 3 4 4 5 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 19 19 19 5 5 6 8 31 6 9 10 11 12 19 13 14 17 18 15 16 17 22 18 23 15 20 16 21 24 25 26 27 28 29 30 1.2957 1.2954 1.3765 1.3974 1.0321 1.3099 1.4267 1.4705 1.4238 1.4194 1.5169 1.4257 1.4258 1.4246 1.4195 1.4149 1.4159 1.4053 1.0968 1.4084 1.0962 1.4016 1.0962 1.4014 1.0918 1.0929 1.0932 1.0943 1.0949 1.104 1.1041 1.1078 -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 = 0.0001|-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 = 0.0001|-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 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 6 6 8 6 1 1 2 3 11 11 12 3 3 13 4 4 17 5 5 15 7 7 17 7 7 18 8 8 15 8 8 16 10 10 13 10 10 14 9 9 11 9 9 12 7 7 7 28 28 29 3 3 3 4 5 5 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 8 31 31 9 2 10 10 4 12 19 19 13 14 14 17 18 18 15 16 16 17 22 22 18 23 23 15 20 20 16 21 21 13 24 24 14 25 25 11 26 26 12 27 27 28 29 30 29 30 30 121.7485 117.0172 121.2342 115.0235 123.7544 118.1082 118.1374 110.3837 118.1043 120.8404 121.0458 118.4632 121.5644 119.9724 125.4848 115.1771 119.338 119.2589 119.4239 121.3172 121.5643 119.0124 119.4233 120.9998 119.4591 119.5411 120.2311 119.9391 119.8298 119.7362 119.2615 121.0023 119.1304 119.2819 121.5878 119.6127 119.0442 121.3431 119.6768 119.4838 120.8392 120.316 118.3313 121.3523 111.5917 111.5927 110.9115 108.1639 107.2052 107.1588 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 31 6 6 31 31 9 6 6 1 1 2 2 12 12 19 19 11 11 19 19 11 11 11 12 12 12 3 3 14 14 3 3 13 13 4 4 18 18 4 4 17 17 5 5 16 16 5 5 15 15 7 7 22 22 7 7 23 23 8 8 20 20 8 8 21 3 3 3 3 3 3 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 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 6 6 8 8 8 8 6 9 9 10 10 10 10 11 11 11 11 12 12 12 12 19 19 19 19 19 19 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 4 4 13 14 13 14 3 17 18 15 16 15 16 17 22 17 22 18 23 18 23 28 29 30 28 29 30 15 20 15 20 16 21 16 21 11 26 11 26 12 27 12 27 13 24 13 24 14 25 14 25 9 26 9 26 9 27 9 27 10 24 10 24 10 25 10 -179.7754 0.1138 -179.7623 0.2575 0.3531 -179.6271 -179.7763 0.7237 -179.1897 0.1359 -179.8963 -179.8468 0.121 0.3202 -179.6401 -178.5692 1.4705 -0.3511 179.602 178.5358 -1.5111 -151.3818 -30.2372 89.1615 29.7617 150.9062 -89.695 -179.9683 0.0489 0.0122 -179.9705 179.9537 -0.014 -0.0262 -179.9939 -179.9599 -0.1366 -0.0498 179.7734 179.9368 0.1689 0.0177 -179.7501 179.941 -0.0575 -0.0261 179.9754 -179.9548 0.0122 0.0123 179.9793 -0.1231 -179.9439 179.837 0.0162 0.188 179.9487 -179.7651 -0.0043 0.0136 -179.9879 -180.0036 -0.0052 0.014 -179.9523 179.9812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.16469999999987 AuxInfo=1/0/N:19,11,12,17,18,13,14,15,16,7,9,8,10,4,3,6,5,1,2/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.2,18.1,19.1/rA:31O1O1NN2NN2C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s1s2;s3s4;;s3;s4;s5;s7;s7;s8;s8;s10s13;s10s14;s9s11;s9s12;s7;s13;s14;s11;s12;s15;s16;s17;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.162615 0.000000 6.317273 6.341343 0.000000 8.447275 8.204211 2.209463 0.000000 1.221988 1.221468 5.667636 7.691344 0.000000 7.287745 6.954287 1.371629 1.259149 6.479255 0.000000 12.104403 11.327040 6.321146 4.234142 11.143593 5.015080 0.000000 4.941769 4.942097 1.415403 3.508050 4.253509 2.398548 7.383162 0.000000 9.587950 9.098901 3.554074 1.444560 8.731001 2.319756 2.794648 4.717991 0.000000 2.305640 2.306374 4.199677 6.236865 1.468097 5.038759 9.800529 2.785413 7.315471 0.000000 11.517959 10.804809 5.746902 3.729674 10.583381 4.487117 1.405030 6.806510 2.413885 9.233349 0.000000 11.519139 10.806292 5.747230 3.729622 10.584667 4.487702 1.405011 6.807254 2.413891 9.234508 2.427181 0.000000 4.121435 4.723408 2.414380 4.623371 3.757507 3.669415 8.684156 1.417174 5.950041 2.418247 8.078739 8.079419 0.000000 4.723729 4.123948 2.480769 4.091914 3.758493 2.835822 7.393690 1.413606 4.998012 2.419257 6.865124 6.866228 2.457910 0.000000 2.734471 3.574140 3.690324 5.883258 2.484957 4.820109 9.800960 2.423294 7.137909 1.406961 9.198632 9.199532 1.388022 2.818580 0.000000 3.575612 2.737897 3.732818 5.476210 2.486804 4.221874 8.682296 2.420045 6.368504 1.408414 8.157198 8.158469 2.817435 1.387145 2.447518 0.000000 10.268149 9.697228 4.407832 2.459481 9.385671 3.210256 2.432190 5.501394 1.404515 8.002929 1.394771 2.806906 6.732884 5.686712 7.882264 7.012707 0.000000 10.269473 9.698889 4.408246 2.459380 9.387125 3.211064 2.432184 5.502309 1.404502 8.004267 2.806900 1.394787 6.733690 5.688046 7.883309 7.014191 2.444521 0.000000 13.499754 12.618547 7.809084 5.726207 12.504770 6.492061 1.493257 8.843387 4.287842 11.194171 2.513564 2.513669 10.160976 8.777002 11.253828 10.026548 3.797985 3.798064 0.000000 4.780977 5.682007 2.637018 4.723019 4.629762 4.004787 8.927087 2.185444 6.137818 3.404796 8.308942 8.309385 1.088806 3.447802 2.146512 3.906241 6.936001 6.936518 10.419314 0.000000 5.690781 4.794540 2.736375 3.744448 4.639964 2.525645 6.543017 2.178851 4.371969 3.413337 6.065623 6.066832 3.447829 1.092715 3.911266 2.155066 4.998848 5.000321 7.873198 4.352358 0.000000 12.143966 11.392934 6.523220 4.605323 11.204208 5.309898 2.165138 7.537217 3.401277 9.885876 1.089416 3.415570 8.789218 7.557474 9.878668 8.804662 2.151069 3.896315 2.722778 9.022794 6.754027 0.000000 12.145921 11.395403 6.523703 4.605225 11.206336 5.310749 2.165141 7.538381 3.401267 9.887768 3.415585 1.089415 8.790295 7.559226 9.880122 8.806726 3.896321 2.151064 2.722992 9.023486 6.755930 4.317495 0.000000 2.421509 3.902306 4.577722 6.787181 2.690426 5.794833 10.803019 3.426706 8.097111 2.168078 10.184926 10.185772 2.165092 3.915470 1.097142 3.435258 8.845240 8.846208 12.268324 2.487685 5.008185 10.857012 10.858389 0.000000 3.904078 2.425295 4.639208 6.156464 2.691938 4.901373 8.953007 3.423309 6.870205 2.168886 8.472542 8.473996 3.914411 2.164520 3.434742 1.097247 7.439619 7.441285 10.214848 5.003190 2.498470 9.077742 9.080126 4.329034 0.000000 9.950822 9.454791 4.283378 2.685680 9.108917 3.271136 3.420771 5.312176 2.169336 7.745207 2.161314 3.895927 6.462856 5.549132 7.587437 6.828370 1.089033 3.430447 4.673503 6.644777 4.961206 2.482705 4.985342 8.514571 7.291143 0.000000 9.953256 9.457822 4.284143 2.685525 9.111585 3.272552 3.420761 5.313867 2.169327 7.747669 3.895922 2.161324 6.464356 5.551568 7.589371 6.831085 3.430452 1.089034 4.673614 6.645742 4.963850 4.985337 2.482686 8.516364 7.294169 4.328860 0.000000 13.768030 12.796500 8.253671 6.244109 12.743274 6.921727 2.165133 9.219569 4.818437 11.471663 3.394363 2.689319 10.559434 9.061901 11.603657 10.264870 4.563482 4.062704 1.098493 10.869247 8.120801 3.718714 2.489841 12.634076 10.385621 5.511057 4.766764 0.000000 13.764934 12.792368 8.252748 6.244038 12.739813 6.920394 2.164995 9.217713 4.818206 11.468628 2.690553 3.393077 10.557917 9.058903 11.601515 10.261367 4.063410 4.562437 1.098507 10.868476 8.117349 2.492396 3.716819 12.632162 10.381401 4.767954 5.509628 1.764024 0.000000 14.237874 13.469611 8.334951 6.168332 13.286878 7.077918 2.145549 9.468414 4.782042 11.936029 3.036122 3.039168 10.730812 9.534164 11.891421 10.827672 4.287588 4.289767 1.100855 10.890927 8.688222 3.145618 3.150890 12.871549 11.088708 5.119062 5.122286 1.768974 1.769008 0.000000 6.699035 7.011962 1.031112 2.445329 6.209557 2.105582 6.679039 2.121995 3.888993 4.765879 6.093929 6.093832 2.590773 3.400693 3.974551 4.540943 4.739831 4.739685 8.170443 2.365150 3.759661 6.861451 6.861268 4.682300 5.519506 4.578590 4.578331 8.670120 8.670126 8.576717 0.000000 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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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13259 0.85895 0.98084 0.90614 1.11491 1.18623 1.05102 0.28144 0.32515 0.35878 1.13259 0.85894 0.98109 0.90616 1.37508 0.92652 1.05033 0.43428 0.17037 0.35785 1.15920 0.83097 0.83461 0.74251 0.93510 0.96790 1.18432 0.11069 0.19830 0.45124 1.15973 0.83031 0.88414 0.83863 0.89263 1.14063 0.87292 -0.03542 0.32205 0.28670 1.15948 0.83052 0.90059 0.55721 1.02459 0.97695 0.98578 0.16886 0.06546 0.29617 1.16004 0.82994 0.91856 0.82217 0.87074 1.12428 0.82651 -0.06521 0.22145 0.24903 1.17438 0.81406 0.76008 0.35731 0.88213 0.79168 0.92066 -0.05715 0.12560 -0.24008 1.17442 0.81407 0.77377 0.29739 0.84020 0.94236 0.78648 -0.07390 -0.23543 0.18957 1.17435 0.81395 0.76611 0.36158 0.83853 0.80280 0.94876 0.00547 0.15861 -0.18215 1.17433 0.81402 0.76584 0.34970 0.80759 0.92821 0.86364 -0.06135 -0.22260 0.23074 1.17437 0.81406 0.75364 0.52657 0.89191 0.80025 0.93540 0.11839 0.22248 0.14012 1.17437 0.81406 0.75365 0.52655 0.89191 0.80023 0.93538 0.11900 0.22256 0.14022 1.17430 0.81413 0.74691 0.54780 0.91260 0.93600 0.79956 0.07014 0.14182 0.25697 1.17430 0.81412 0.74948 0.54472 0.95463 0.90697 0.78460 0.09649 0.08020 0.23167 1.17437 0.81406 0.75589 0.54804 0.95744 0.92465 0.74007 0.12251 0.09539 0.20999 1.17438 0.81402 0.75472 0.56234 0.91856 0.96626 0.73568 0.05096 0.15022 0.21512 1.17435 0.81406 0.75272 0.53102 0.89777 0.80874 0.92686 0.13199 0.20834 0.13815 1.17435 0.81406 0.75273 0.53103 0.89770 0.80877 0.92690 0.13180 0.20838 0.13823 1.17416 0.81431 0.72472 0.72141 0.89393 0.91794 0.93840 0.15994 0.21530 0.25681 0.51587 0.24434 0.50895 0.20434 0.51878 0.24182 0.51878 0.24180 0.50584 0.21073 0.50551 0.20941 0.51580 0.24085 0.51579 0.24085 0.51240 0.26048 0.51238 0.26048 0.50954 0.25276 0.48475 0.21049 -5.8520 -2.2607 0.0006 6.2735 -138.3945 -106.1757 -104.6047 -18.5275 0.0138 -0.0066 -22.0029 10.2159 11.7869 -18.5275 0.0138 -0.0066 -401.3912 -34.6502 0.0361 14.9864 -28.0810 0.0178 -14.8056 1.4500 0.0264 0.0171 -13373.4145 -781.4750 -337.1813 -471.3460 0.0126 40.8409 0.1992 -0.4454 0.2702 -2216.9149 -1898.4037 -206.6957 0.1403 0.0002 45.3246 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 0 244.16469999999987 AuxInfo=1/0/N:19,11,12,17,18,13,14,15,16,7,9,8,10,4,3,6,5,1,2/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.2,18.1,19.1/rA:31O1O1NN2NN2C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s1s2;s3s4;;s3;s4;s5;s7;s7;s8;s8;s10s13;s10s14;s9s11;s9s12;s7;s13;s14;s11;s12;s15;s16;s17;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.285191 0.000000 6.382508 6.396296 0.000000 8.547557 8.326626 2.206023 0.000000 1.295740 1.295357 5.675753 7.752542 0.000000 7.395601 7.044072 1.376505 1.309869 6.528451 0.000000 12.294538 11.523949 6.339725 4.278604 11.287779 5.038087 0.000000 5.021544 5.020784 1.397439 3.526023 4.278761 2.423210 7.445426 0.000000 9.701830 9.233757 3.521028 1.426677 8.804820 2.309133 2.856019 4.725412 0.000000 2.374180 2.374220 4.205293 6.292131 1.470504 5.085584 9.927379 2.808257 7.377598 0.000000 11.191847 10.272308 5.578080 3.790906 10.125370 4.209211 1.423761 6.515108 2.446772 8.817779 0.000000 12.153916 11.644857 5.908058 3.711911 11.252724 4.758918 1.419390 7.165053 2.452988 9.829772 2.438389 0.000000 4.175086 4.802133 2.425843 4.624019 3.770382 3.704382 8.737254 1.425747 5.942006 2.428448 7.880881 8.332409 0.000000 4.808704 4.179447 2.464079 4.163266 3.776152 2.868437 7.514170 1.425800 5.069761 2.435102 6.383474 7.502727 2.469169 0.000000 2.774035 3.652077 3.711752 5.914429 2.489620 4.872938 9.895332 2.451454 7.167791 1.414913 8.932442 9.596014 1.401628 2.843860 0.000000 3.654559 2.778477 3.732607 5.558907 2.492598 4.268757 8.832806 2.445177 6.461028 1.415939 7.642534 8.883629 2.833231 1.401376 2.467697 0.000000 9.856063 9.057428 4.180521 2.534623 8.826843 2.807843 2.469162 5.115690 1.424556 7.483703 1.405330 2.828566 6.476051 5.058960 7.542192 6.365168 0.000000 10.938650 10.594020 4.607124 2.402841 10.103700 3.576149 2.461210 5.920200 1.419542 8.655581 2.815912 1.408426 7.016243 6.416374 8.317132 7.815870 2.454806 0.000000 13.712030 12.830047 7.846923 5.794811 12.668194 6.530687 1.516851 8.923278 4.372654 11.338971 2.557772 2.556602 10.234378 8.910331 11.368124 10.191479 3.856671 3.853676 0.000000 4.834313 5.774142 2.653506 4.683442 4.653769 4.028966 8.936666 2.189601 6.085456 3.424799 8.229824 8.362814 1.096178 3.461829 2.166723 3.929390 6.833819 6.988484 10.451466 0.000000 5.783926 4.849004 2.701490 3.831659 4.665112 2.540001 6.680810 2.178703 4.467745 3.433489 5.468835 6.825585 3.453065 1.091802 3.935489 2.175324 4.212155 5.871268 8.020581 4.356592 0.000000 11.478918 10.355128 6.266822 4.692435 10.344874 4.892841 2.178290 7.045443 3.439364 9.120057 1.096843 3.431742 8.452152 6.700416 9.393629 7.853636 2.166217 3.912751 2.754946 8.910732 5.695511 0.000000 13.098093 12.673774 6.776847 4.572399 12.237448 5.713769 2.178738 8.084246 3.442880 10.799215 3.434911 1.096242 9.183311 8.512390 10.486757 9.903121 3.924795 2.169774 2.762591 9.120565 7.877228 4.341125 0.000000 2.428477 3.974951 4.605522 6.806442 2.688465 5.846906 10.884462 3.453173 8.113095 2.170047 9.965907 10.513496 2.182611 3.936360 1.092908 3.448142 8.568259 9.198385 12.370690 2.519443 5.028101 10.457955 11.364699 0.000000 3.975454 2.430925 4.637762 6.261849 2.688797 4.952081 9.143816 3.447274 6.997498 2.168603 7.864170 9.353948 3.925934 2.180045 3.446525 1.093172 6.687928 8.395115 10.420222 5.022109 2.532360 7.924535 10.409029 4.331723 0.000000 9.043019 8.096084 3.869264 2.799117 7.955313 2.535389 3.462143 4.546046 2.182013 6.671967 2.179214 3.922796 5.959647 4.238499 6.890261 5.468210 1.094252 3.444494 4.735953 6.474068 3.293232 2.505161 5.019013 7.952887 5.695353 0.000000 11.008906 10.890202 4.628919 2.567061 10.280142 3.869463 3.459686 6.012527 2.165467 8.812303 3.910630 2.187990 6.938642 6.730100 8.300840 8.125338 3.437924 1.094939 4.742710 6.740363 6.344115 5.007456 2.518689 9.094276 8.815388 4.335934 0.000000 14.428093 13.642649 8.406211 6.275942 13.422983 7.142817 2.179951 9.557403 4.895956 12.063390 3.433623 2.723042 10.819303 9.652887 12.006680 10.966315 4.617873 4.111785 1.104016 10.952621 8.810888 3.751646 2.519204 12.979458 11.251542 5.570537 4.831809 0.000000 13.844040 12.807163 8.237645 6.308858 12.746143 6.883459 2.180021 9.208394 4.891982 11.473938 2.723696 3.429947 10.566747 9.041676 11.623612 10.256082 4.109862 4.610047 1.104093 10.876984 8.085381 2.512165 3.756109 12.657176 10.380499 4.817899 5.570882 1.788252 0.000000 14.109304 13.209907 8.289620 6.261536 13.062492 6.985050 2.174322 9.353592 4.866600 11.744479 3.083703 3.086835 10.659287 9.327530 11.783862 10.593562 4.346210 4.346593 1.107825 10.876873 8.435654 3.184895 3.199878 12.784379 10.805822 5.181992 5.193993 1.780358 1.779888 0.000000 6.799008 7.106674 1.032137 2.322159 6.255666 2.061756 6.600682 2.124610 3.747624 4.806722 6.037638 5.952869 2.638347 3.402347 4.034418 4.566945 4.689085 4.571152 8.116669 2.419613 3.730314 6.842398 6.701340 4.755879 5.539742 4.583717 4.348004 8.571906 8.613734 8.557189 0.000000 1.4526445 0.1060602 0.0989069 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= 199 199 199 199 199 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 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 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= 9591 NPrTT= 49890 LenC2= 7583 LenP2D= 24604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.81D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 198 198 198 198 198 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -870.362788926333 -870.478497634441 -0.115708708108 -870.646545955106 -0.168048320666 -867.634827182430 3.011718772676 -870.598517257918 -2.963690075488 -870.737525585270 -0.139008327352 -870.746427545347 -0.008901960077 -870.772324917914 -0.025897372568 -870.777291459737 -0.004966541822 -870.777615510784 -0.000324051047 -870.777630670308 -0.000015159525 -870.777635156272 -0.000004485963 -870.777775953725 -0.000140797454 -870.777774231436 0.000001722289 -870.777776539113 -0.000002307677 -870.777776555067 -0.000000015954 -870.777776608792 -0.000000053724 -870.777776618659 -0.000000009868 -870.777776620086 -0.000000001427 -870.777776620181 -0.000000000095 -870.777776620173 0.000000000009 -870.777776620 21 8.676873410802e+02 -4.484968431155e+03 1.519192761091e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.30234896e+00 -8.89432510e-01 2.18821208e-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 8 8 7 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 1 0.072816228 -0.064518552 0.000037114 0.007187983 0.097163437 -0.000055968 0.012221088 0.006851622 -0.000015803 -0.032674624 -0.028409309 0.000048263 -0.064058556 -0.026596976 0.000012629 0.026918871 0.026457558 -0.000024322 -0.004749096 0.004560201 0.000013217 -0.011597167 -0.012966417 0.000012356 0.015495052 -0.004828257 0.000000165 -0.011499652 -0.003777672 0.000004127 -0.002072778 0.001848142 -0.003078783 -0.002078727 0.001851864 0.003080106 -0.005260132 0.000733377 0.000001940 -0.013350488 0.002699429 -0.000002888 0.016517604 -0.003689109 0.000001909 0.010778300 0.011252467 -0.000007950 0.005069162 -0.003589560 -0.004175489 0.005068955 -0.003609471 0.004176291 -0.011750284 0.005194378 -0.000008275 -0.001786738 -0.004474903 0.000002714 -0.000651426 -0.002197405 0.000002475 -0.002369056 0.001872527 -0.003527852 -0.002372985 0.001872034 0.003520312 -0.001292297 0.002294069 -0.000001292 0.000374036 -0.002657545 0.000001277 0.002655638 -0.001902883 -0.002713466 0.002651926 -0.001904702 0.002713616 -0.000052292 0.001254987 0.003943423 -0.000053514 0.001281092 -0.003935802 -0.004418468 -0.002235319 -0.000021942 -0.005666562 0.000170896 -0.000002105 0.097163437 0.017745814 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -870.807361635119 -870.807386936671 -0.000025301552 -870.807385443138 0.000001493533 -870.807387238567 -0.000001795428 -870.807387291167 -0.000000052600 -870.807387345652 -0.000000054485 -870.807387360861 -0.000000015209 -870.807387361301 -0.000000000440 -870.807387361359 -0.000000000057 -870.807387361362 -0.000000000003 -870.807387361 10 8.667619085974e+02 -4.461358314642e+03 1.508061446839e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.788794 -18.788677 -14.200568 -14.097204 -14.089807 -14.051254 -9.990672 -9.970426 -9.952393 -9.942161 -9.941449 -9.940347 -9.934495 -9.933995 -9.921578 -9.921277 -9.920376 -9.918994 -9.905318 -1.096724 -1.011134 -0.941136 -0.885254 -0.816259 -0.793771 -0.750005 -0.718001 -0.713266 -0.691587 -0.674869 -0.632492 -0.615067 -0.583478 -0.567321 -0.551402 -0.541526 -0.521335 -0.496259 -0.479149 -0.458506 -0.449014 -0.440731 -0.426444 -0.425323 -0.423936 -0.416478 -0.408609 -0.399741 -0.388894 -0.386670 -0.384833 -0.366997 -0.364808 -0.348966 -0.334809 -0.334618 -0.326169 -0.312744 -0.297647 -0.263482 -0.254648 -0.247653 -0.246453 -0.242391 -0.228169 -0.221397 -0.204043 -0.132558 -0.108337 -0.067435 -0.052395 -0.034413 -0.021904 0.041361 0.060009 0.079560 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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 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13276 0.85884 0.98987 0.93025 1.08351 1.11059 1.09296 0.30381 0.34350 0.37748 1.13276 0.85884 0.99004 0.93022 1.36503 0.92260 0.99928 0.45526 0.24124 0.32642 1.15920 0.83096 0.83476 0.74814 0.94485 1.02495 1.11811 0.09548 0.26596 0.37670 1.15989 0.83008 0.89721 0.83375 0.88279 1.05486 0.92701 -0.00231 0.29060 0.27968 1.15966 0.83048 0.89340 0.64714 0.99537 0.95236 0.96248 0.15891 0.12911 0.25181 1.16006 0.82994 0.91190 0.88088 0.84438 1.03210 0.92538 -0.02795 0.21741 0.24338 1.17445 0.81405 0.76184 0.39176 0.90569 0.86344 0.79104 -0.14002 -0.08815 0.08466 1.17440 0.81410 0.77289 0.29344 0.84216 0.90311 0.82633 -0.08021 -0.12305 0.07785 1.17439 0.81408 0.76850 0.36002 0.85746 0.88127 0.84449 -0.03751 0.03636 0.14001 1.17436 0.81405 0.76579 0.35593 0.79945 0.91210 0.87362 -0.08674 -0.10484 0.11021 1.17440 0.81405 0.75209 0.55593 0.91095 0.88891 0.81006 0.02300 0.20517 0.22405 1.17439 0.81408 0.75227 0.54635 0.93052 0.87088 0.81226 0.16280 0.10577 0.19586 1.17432 0.81415 0.74633 0.55772 0.90489 0.89369 0.83415 0.06943 0.16691 0.23041 1.17432 0.81413 0.74923 0.55276 0.94742 0.87147 0.81399 0.10154 0.12616 0.19175 1.17439 0.81407 0.75680 0.55483 0.95305 0.87330 0.78525 0.12171 0.12784 0.17721 1.17439 0.81404 0.75563 0.56570 0.91062 0.90210 0.79748 0.05631 0.16292 0.19917 1.17437 0.81408 0.75352 0.53619 0.94710 0.86622 0.80221 0.10797 0.10009 0.18570 1.17441 0.81405 0.75653 0.54723 0.91466 0.88883 0.80239 0.04566 0.18172 0.21352 1.17419 0.81434 0.72355 0.73160 0.88225 0.92329 0.92803 0.16127 0.22905 0.23475 0.51263 0.25117 0.51033 0.21480 0.51534 0.25099 0.51553 0.24844 0.50637 0.20638 0.50636 0.20703 0.51221 0.22972 0.51220 0.23861 0.50946 0.26197 0.50952 0.26164 0.50566 0.25369 0.48362 0.20326 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 O O N 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 H -0.223561 -0.221702 -0.399115 -0.153561 0.019282 -0.017483 0.441240 0.498973 0.160927 0.386068 -0.358599 -0.365183 -0.392020 -0.342778 -0.338436 -0.338353 -0.287444 -0.338995 -0.802308 0.236200 0.274867 0.233667 0.236027 0.287254 0.286610 0.258068 0.249185 0.228565 0.228836 0.240648 0.313122 0.00000 -3.08951777e+00 -6.34836254e-01 6.07375571e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.8528 -1.6136 1.5438 8.1641 -136.9997 -102.9393 -111.3337 -13.7984 11.0310 -5.9172 -19.9088 14.1516 5.7572 -13.7984 11.0310 -5.9172 -517.7518 -15.5795 10.0435 -6.2730 -34.9159 67.4060 0.2753 -9.2759 12.2606 20.4930 -13555.6485 -740.1131 -428.1309 -197.0903 752.3807 127.3874 152.6690 387.2016 189.2153 -2135.4975 -2151.8784 -188.3349 49.4359 176.7019 48.8231 0 -870.8073874 6.428E-9 3.889E-5 -14.8016946,10.5213554,4.2803392,-10.2587983,8.2012734,-4.3992577 C01 [X(C13H12N4O2)] -3.0895178 -0.6348363 0.6073756 @ -0.000034716 0.000022841 -0.000022925 -0.000006138 -0.000031847 0.000009674 0.000122610 -0.000147633 0.000086508 0.000074277 -0.000067198 0.000040817 0.000020805 0.000001863 0.000026027 -0.000126284 0.000112617 -0.000073679 0.000011504 -0.000039702 0.000000333 -0.000034493 0.000032862 0.000000620 -0.000020353 0.000028108 0.000027061 -0.000009048 -0.000018654 0.000002481 0.000023652 0.000015405 -0.000026074 -0.000039582 0.000050368 0.000038306 -0.000024177 -0.000002242 0.000004965 -0.000008102 -0.000011551 -0.000005922 0.000047476 0.000015179 -0.000018891 0.000024119 0.000006425 -0.000002494 -0.000063677 0.000037254 -0.000072726 0.000091273 -0.000043196 -0.000024317 -0.000021834 -0.000008317 0.000029622 0.000004693 0.000000458 0.000001475 0.000003203 0.000002441 0.000001997 0.000000837 0.000001005 0.000009518 -0.000007792 0.000015578 -0.000004899 -0.000001193 -0.000002072 -0.000000456 -0.000003120 -0.000002231 0.000001060 0.000006083 -0.000012066 0.000025701 -0.000017635 0.000007369 -0.000002992 0.000007361 -0.000005169 -0.000020939 -0.000010053 -0.000000857 0.000019514 0.000008753 0.000016621 -0.000018064 -0.000018450 0.000026340 -0.000031302 244.16469999999987 AuxInfo=1/0/N:19,11,12,17,18,13,14,15,16,7,9,8,10,4,3,6,5,1,2/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.2,18.1,19.1/rA:31O1O1NN2NN2C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s1s2;s3s4;;s3;s4;s5;s7;s7;s8;s8;s10s13;s10s14;s9s11;s9s12;s7;s13;s14;s11;s12;s15;s16;s17;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2081 CBGUSER 000250379 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H12N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.16469999999987 0 1 AuxInfo=1/0/N:19,11,12,17,18,13,14,15,16,7,9,8,10,4,3,6,5,1,2/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.2,18.1,19.1/rA:31O1O1NN2NN2C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s1s2;s3s4;;s3;s4;s5;s7;s7;s8;s8;s10s13;s10s14;s9s11;s9s12;s7;s13;s14;s11;s12;s15;s16;s17;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13703.inp" -scrdir="/scratch/" chk=000250379-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 000250379 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 16 14 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 1 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 2 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 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| 0.000148 0.000045 0.158560 0.031019 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.751111e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1215.7275798776 214 504 214 67 67 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 0 244.16469999999987 AuxInfo=1/0/N:19,11,12,17,18,13,14,15,16,7,9,8,10,4,3,6,5,1,2/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.2,18.1,19.1/rA:31O1O1NN2NN2C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s1s2;s3s4;;s3;s4;s5;s7;s7;s8;s8;s10s13;s10s14;s9s11;s9s12;s7;s13;s14;s11;s12;s15;s16;s17;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.285191 0.000000 6.382508 6.396296 0.000000 8.547557 8.326626 2.206023 0.000000 1.295740 1.295357 5.675753 7.752542 0.000000 7.395600 7.044071 1.376504 1.309869 6.528451 0.000000 12.294538 11.523949 6.339725 4.278604 11.287780 5.038088 0.000000 5.021544 5.020784 1.397440 3.526023 4.278761 2.423210 7.445427 0.000000 9.701829 9.233756 3.521027 1.426677 8.804820 2.309133 2.856020 4.725411 0.000000 2.374181 2.374220 4.205293 6.292131 1.470505 5.085584 9.927379 2.808256 7.377598 0.000000 11.191847 10.272307 5.578080 3.790906 10.125370 4.209211 1.423761 6.515107 2.446773 8.817779 0.000000 12.153915 11.644857 5.908057 3.711911 11.252725 4.758918 1.419391 7.165053 2.452988 9.829771 2.438389 0.000000 4.175086 4.802133 2.425844 4.624019 3.770382 3.704382 8.737255 1.425747 5.942006 2.428448 7.880881 8.332409 0.000000 4.808704 4.179447 2.464079 4.163265 3.776153 2.868437 7.514170 1.425800 5.069760 2.435102 6.383473 7.502727 2.469170 0.000000 2.774035 3.652077 3.711753 5.914429 2.489620 4.872938 9.895332 2.451455 7.167790 1.414912 8.932442 9.596014 1.401628 2.843860 0.000000 3.654559 2.778476 3.732607 5.558907 2.492599 4.268757 8.832807 2.445177 6.461028 1.415939 7.642534 8.883629 2.833232 1.401377 2.467697 0.000000 9.856063 9.057428 4.180520 2.534623 8.826843 2.807843 2.469163 5.115690 1.424557 7.483702 1.405331 2.828567 6.476051 5.058960 7.542192 6.365168 0.000000 10.938650 10.594020 4.607124 2.402842 10.103700 3.576149 2.461210 5.920200 1.419542 8.655580 2.815912 1.408426 7.016244 6.416374 8.317132 7.815871 2.454806 0.000000 13.712030 12.830047 7.846922 5.794810 12.668194 6.530686 1.516851 8.923277 4.372655 11.338970 2.557772 2.556602 10.234378 8.910331 11.368124 10.191479 3.856671 3.853676 0.000000 4.834312 5.774142 2.653506 4.683442 4.653769 4.028966 8.936667 2.189602 6.085456 3.424798 8.229824 8.362813 1.096178 3.461829 2.166723 3.929390 6.833818 6.988484 10.451465 0.000000 5.783926 4.849004 2.701490 3.831658 4.665112 2.540001 6.680810 2.178702 4.467745 3.433488 5.468835 6.825585 3.453066 1.091802 3.935489 2.175325 4.212155 5.871268 8.020581 4.356592 0.000000 11.478917 10.355127 6.266821 4.692434 10.344875 4.892840 2.178290 7.045442 3.439364 9.120056 1.096842 3.431742 8.452152 6.700416 9.393629 7.853636 2.166217 3.912751 2.754946 8.910731 5.695511 0.000000 13.098093 12.673773 6.776846 4.572399 12.237448 5.713769 2.178737 8.084246 3.442880 10.799214 3.434911 1.096241 9.183311 8.512389 10.486756 9.903121 3.924795 2.169773 2.762591 9.120565 7.877228 4.341125 0.000000 2.428476 3.974950 4.605522 6.806442 2.688464 5.846906 10.884463 3.453174 8.113095 2.170047 9.965907 10.513496 2.182611 3.936360 1.092908 3.448142 8.568259 9.198385 12.370689 2.519444 5.028101 10.457954 11.364699 0.000000 3.975454 2.430925 4.637761 6.261849 2.688798 4.952080 9.143816 3.447273 6.997498 2.168602 7.864169 9.353947 3.925934 2.180045 3.446524 1.093171 6.687927 8.395115 10.420222 5.022109 2.532360 7.924535 10.409028 4.331722 0.000000 9.043019 8.096083 3.869264 2.799117 7.955313 2.535389 3.462143 4.546045 2.182014 6.671966 2.179214 3.922797 5.959647 4.238499 6.890261 5.468210 1.094252 3.444494 4.735953 6.474067 3.293232 2.505161 5.019013 7.952887 5.695353 0.000000 11.008905 10.890201 4.628919 2.567061 10.280142 3.869463 3.459686 6.012527 2.165467 8.812302 3.910630 2.187990 6.938642 6.730099 8.300840 8.125338 3.437924 1.094939 4.742710 6.740362 6.344114 5.007455 2.518689 9.094276 8.815387 4.335933 0.000000 14.428092 13.642649 8.406211 6.275942 13.422983 7.142817 2.179950 9.557403 4.895957 12.063389 3.433623 2.723042 10.819303 9.652886 12.006679 10.966315 4.617873 4.111784 1.104016 10.952621 8.810888 3.751646 2.519204 12.979458 11.251541 5.570537 4.831809 0.000000 13.844040 12.807163 8.237645 6.308858 12.746144 6.883459 2.180021 9.208394 4.891983 11.473938 2.723697 3.429948 10.566748 9.041676 11.623612 10.256083 4.109863 4.610047 1.104093 10.876984 8.085382 2.512166 3.756109 12.657177 10.380500 4.817899 5.570882 1.788252 0.000000 14.109304 13.209907 8.289620 6.261536 13.062493 6.985050 2.174322 9.353592 4.866601 11.744478 3.083703 3.086835 10.659287 9.327530 11.783862 10.593563 4.346210 4.346593 1.107825 10.876873 8.435654 3.184895 3.199878 12.784379 10.805822 5.181992 5.193993 1.780358 1.779888 0.000000 6.799008 7.106673 1.032137 2.322159 6.255667 2.061756 6.600683 2.124610 3.747624 4.806722 6.037638 5.952869 2.638348 3.402347 4.034418 4.566945 4.689084 4.571153 8.116669 2.419613 3.730314 6.842397 6.701340 4.755879 5.539741 4.583717 4.348003 8.571906 8.613734 8.557189 0.000000 C13H12N4O2 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 0 244.16469999999987 AuxInfo=1/0/N:19,11,12,17,18,13,14,15,16,7,9,8,10,4,3,6,5,1,2/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.2,18.1,19.1/rA:31O1O1NN2NN2C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s1s2;s3s4;;s3;s4;s5;s7;s7;s8;s8;s10s13;s10s14;s9s11;s9s12;s7;s13;s14;s11;s12;s15;s16;s17;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4526445 0.1060602 0.0989069 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= 9591 NPrTT= 49890 LenC2= 7583 LenP2D= 24604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.81D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 198 198 198 198 198 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -870.367954893774 -870.497152070175 -0.129197176401 -870.631986079256 -0.134834009081 -867.878523873152 2.753462206104 -870.248887398240 -2.370363525088 -870.688870213544 -0.439982815304 -870.616597517711 0.072272695833 -870.754419443808 -0.137821926097 -870.799676402457 -0.045256958648 -870.804798391155 -0.005121988698 -870.806980765964 -0.002182374809 -870.807269157534 -0.000288391569 -870.807286251624 -0.000017094090 -870.807287765690 -0.000001514066 -870.807401522732 -0.000113757043 -870.807400692491 0.000000830241 -870.807401646899 -0.000000954408 -870.807401716383 -0.000000069484 -870.807401788827 -0.000000072444 -870.807401793390 -0.000000004563 -870.807401793972 -0.000000000583 -870.807401794054 -0.000000000082 -870.807401794059 -0.000000000005 -870.807401794 23 8.667618856983e+02 -4.461358236654e+03 1.508061369284e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 402653184 MDV= 137867750 LenX= 137867750 LenY= 137821513 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= 23005 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604990. 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= 23005 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= 1.03D-14 1.04D-09 XBig12= 2.85D+03 4.80D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.03D-14 1.04D-09 XBig12= 6.24D+02 5.64D+00. 93 vectors produced by pass 2 Test12= 1.03D-14 1.04D-09 XBig12= 2.33D+00 1.50D-01. 93 vectors produced by pass 3 Test12= 1.03D-14 1.04D-09 XBig12= 1.65D-03 6.37D-03. 79 vectors produced by pass 4 Test12= 1.03D-14 1.04D-09 XBig12= 5.28D-07 1.05D-04. 20 vectors produced by pass 5 Test12= 1.03D-14 1.04D-09 XBig12= 4.85D-11 8.88D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.04D-09 XBig12= 1.14D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 473 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 526.503 -2.321 184.080 0.491 0.191 71.639 1077.049 -31.693 453.084 0.452 -0.306 106.761 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1644S 2018-02-10T15:09:26.000+01:00 -18.78879 -18.78869 -14.20057 -14.09721 -14.08981 -14.05126 -9.99067 -9.97042 -9.95240 -9.94216 -9.94145 -9.94034 -9.93449 -9.93399 -9.92158 -9.92128 -9.92038 -9.91900 -9.90532 -1.09673 -1.01114 -0.94114 -0.88525 -0.81625 -0.79377 -0.75001 -0.71800 -0.71326 -0.69159 -0.67487 -0.63249 -0.61507 -0.58348 -0.56732 -0.55140 -0.54153 -0.52133 -0.49626 -0.47915 -0.45851 -0.44901 -0.44073 -0.42645 -0.42532 -0.42394 -0.41648 -0.40861 -0.39974 -0.38889 -0.38667 -0.38483 -0.36699 -0.36481 -0.34897 -0.33481 -0.33461 -0.32617 -0.31274 -0.29765 -0.26348 -0.25465 -0.24766 -0.24646 -0.24240 -0.22817 -0.22140 -0.20404 -0.13256 -0.10834 -0.06744 -0.05239 -0.03442 -0.02191 0.04136 0.06002 0.07956 0.08097 0.08694 0.09069 0.09693 0.10414 0.12139 0.12956 0.13551 0.14121 0.14318 0.14552 0.15243 0.15685 0.16035 0.16422 0.17389 0.18688 0.18855 0.19218 0.21138 0.21713 0.23230 0.23567 0.24523 0.24847 0.25762 0.26388 0.27686 0.29783 0.30487 0.30560 0.30837 0.31044 0.31547 0.32271 0.32366 0.33245 0.33316 0.33741 0.34786 0.35495 0.36037 0.36607 0.36847 0.37664 0.38201 0.38336 0.38633 0.39777 0.40129 0.40863 0.41467 0.41837 0.42104 0.42869 0.43057 0.45087 0.45692 0.46926 0.47182 0.48357 0.49483 0.52056 0.53595 0.54074 0.56040 0.57585 0.57991 0.58800 0.59694 0.60638 0.61341 0.62033 0.62577 0.63627 0.64743 0.67460 0.68327 0.68807 0.70362 0.73236 0.74229 0.75050 0.77789 0.80163 0.82547 0.87023 0.87746 0.88988 0.89591 0.91364 0.91699 0.93490 0.94780 0.95930 0.97539 1.00248 1.02001 1.02542 1.04197 1.07034 1.07590 1.10250 1.12956 1.14521 1.17069 1.18807 1.24562 1.25438 1.27455 1.30602 1.32154 1.37652 1.42899 1.44475 1.48672 1.51454 1.55251 1.75363 22.23248 22.27274 22.51489 22.52469 22.54249 22.55851 22.59181 22.59857 22.63953 22.68133 22.68560 22.73900 22.76373 31.34594 31.37131 31.49576 31.55476 41.45794 41.56580 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 O O N 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 H -0.223545 -0.221705 -0.399131 -0.153510 0.019287 -0.017470 0.441219 0.498983 0.160847 0.385918 -0.358602 -0.365176 -0.391945 -0.342828 -0.338530 -0.338140 -0.287457 -0.339014 -0.802274 0.236204 0.274888 0.233670 0.236022 0.287280 0.286566 0.258093 0.249187 0.228569 0.228830 0.240641 0.313121 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 O O N N N N C C C C C C C C C C C C C -0.223545 -0.221705 -0.086010 -0.153510 0.019287 -0.017470 0.441219 0.498983 0.160847 0.385918 -0.124932 -0.129154 -0.155741 -0.067940 -0.051250 -0.051574 -0.029364 -0.089827 -0.104233 0.00000 3.10320933e+00 -8.27778072e-01 3.47916506e-02 5.26503240e+02 -2.32132278e+00 1.84079622e+02 4.91288645e-01 1.91447585e-01 7.16394982e+01 -10.8571 -6.6934 -1.3775 -0.0009 -0.0007 0.0004 5.4988 25.3244 33.3830 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 -9.9637 25.2343 33.3671 40.0035 72.6408 76.6078 134.5148 140.4967 199.5355 207.8335 229.3995 244.1813 304.2419 322.8019 372.1376 378.6204 410.2945 413.5685 417.2304 499.4690 505.3766 514.1942 528.2407 600.9121 629.1337 636.2927 655.7850 664.6918 709.5942 722.6410 733.3200 748.3624 783.5008 822.4374 830.8905 841.3362 846.9563 860.9009 914.6067 968.9955 981.2404 983.3770 987.8729 993.3503 997.9655 1004.9295 1045.0908 1096.8227 1103.8497 1119.4060 1138.1019 1168.5296 1174.4333 1214.7184 1223.1925 1225.3696 1267.8443 1298.7320 1304.8647 1350.5499 1361.1717 1372.4259 1398.6222 1402.6896 1420.8300 1438.3963 1469.9669 1472.6808 1473.3258 1492.1278 1514.6868 1574.8893 1590.3138 1612.9951 1617.1864 2975.0059 3056.4115 3088.1036 3126.5409 3132.0595 3137.8736 3162.4614 3167.0028 3176.1083 3185.7926 3195.8558 3392.2207 1.0534 3.6784 5.8439 6.1504 5.6430 6.8929 5.6986 6.3167 7.5411 6.0749 4.6407 6.6164 5.6069 3.1682 4.5120 7.1925 3.9815 3.4786 3.0145 3.1035 7.7891 6.6591 2.6902 6.2871 6.9894 6.7673 7.5409 4.7112 1.3173 2.7631 4.7327 6.0206 6.8433 6.2401 1.3066 1.5072 1.2520 1.5862 4.5396 1.3367 1.3343 1.3691 1.4018 2.9406 1.3329 2.7566 1.5724 3.1954 1.8245 1.2769 2.4396 1.3652 1.4084 2.2164 3.7542 4.5931 1.9680 1.3791 1.3200 7.9636 8.7733 5.1755 1.2246 6.1044 3.7272 4.1745 1.1148 1.0717 1.9663 2.5759 2.9129 6.2177 6.7570 6.2617 6.4557 1.0394 1.0939 1.1000 1.0893 1.0889 1.0905 1.0954 1.0952 1.0889 1.0947 1.0966 1.0750 0.0001 0.0014 0.0038 0.0058 0.0175 0.0238 0.0608 0.0735 0.1769 0.1546 0.1439 0.2324 0.3058 0.1945 0.3682 0.6075 0.3949 0.3505 0.3092 0.4562 1.1721 1.0373 0.4423 1.3376 1.6299 1.6143 1.9107 1.2264 0.3908 0.8502 1.4995 1.9866 2.4751 2.4868 0.5315 0.6286 0.5291 0.6926 2.2373 0.7395 0.7569 0.7801 0.8060 1.7096 0.7821 1.6402 1.0119 2.2649 1.3099 0.9427 1.8618 1.0983 1.1445 1.9269 3.3095 4.0634 1.8638 1.3705 1.3242 8.5582 9.5773 5.7435 1.4114 7.0764 4.4332 5.0887 1.4192 1.3695 2.5148 3.3791 3.9374 9.0861 10.0686 9.5986 9.9475 5.4201 6.0209 6.1803 6.2740 6.2933 6.3264 6.4546 6.4721 6.4721 6.5462 6.5992 7.2886 0.5300 0.3951 0.0237 1.2856 3.1164 0.0087 0.2649 4.8761 1.2206 5.4173 2.7700 0.6565 0.3969 7.0323 6.2547 9.9149 10.7241 5.2763 0.0086 20.1045 5.9101 2.9901 13.6978 19.8147 0.4246 3.7454 3.4212 19.7560 76.1647 15.5753 3.3940 22.5322 6.5541 1.6196 21.3152 41.2693 3.0617 79.7538 0.1745 5.4290 0.9769 0.3365 1.6373 2.1014 0.1217 6.9820 35.9578 21.3273 118.2588 25.0051 434.7253 16.6685 209.7514 71.2818 514.4996 262.4830 215.6215 24.4960 1.0196 74.7552 16.5088 1.7629 7.5040 80.1247 4.3740 15.6578 15.3215 12.9384 5.3631 67.2959 212.7606 1.1218 6.3324 436.2607 196.2000 36.8152 23.4612 16.4694 17.2004 28.2955 8.1660 16.4184 3.4294 0.7347 1.4704 2.0655 18.2613 8 8 7 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 1 0.00 0.00 -0.01 0.00 0.00 -0.02 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 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.01 -0.01 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 -0.02 -0.12 0.24 -0.52 -0.11 0.23 0.47 0.27 -0.54 -0.03 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.14 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.20 0.00 -0.01 0.22 0.00 0.00 -0.11 0.00 0.00 0.03 0.00 0.00 -0.08 0.00 0.00 0.06 0.00 0.00 -0.22 0.00 0.00 0.21 0.01 -0.01 0.03 0.00 0.00 -0.17 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