Gaussian 09 GINC-KIMIK2119 CBGUSER 000124289 EM64L-G09RevD.01 26-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 330.24219999999974 0 1 AuxInfo=1/0/N:20,21,17,19,16,18,13,15,24,25,11,14,10,12,22,23,26,6,2,7,3,9,1,4,5,8/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.2,23.2,24.2,26.2/rA:45N2NNN2NN2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1;;;s4;;;;;s10s11;;s12s14;s10;s11;s12;s14;s16s17;s18s19;s2s6s10;s3s7s12;s1s11;s4s14;s5s8s9;s13;s15;s16;s17;s18;s19;s20;s21;s24;s25;s2;s2;s3;s3;s5;s6;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16030.inp" -scrdir="/scratch/" chk=000124289.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000124289 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 14 14 14 14 14 14 14 14 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 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 2 2 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 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 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 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 15 16 16 17 17 18 18 19 19 20 21 24 25 5 24 22 37 38 23 39 40 8 25 26 41 22 42 23 43 26 26 44 45 13 16 22 13 17 24 15 18 23 27 15 19 25 28 20 29 20 30 21 31 21 32 33 34 35 36 1.3538 1.2934 1.3937 1.0147 1.0123 1.3937 1.0149 1.0124 1.3913 1.2931 1.3839 1.0167 1.3213 1.0259 1.3213 1.0261 1.3086 1.3786 1.0141 1.0143 1.3948 1.395 1.4543 1.3853 1.3854 1.4736 1.3949 1.3948 1.4542 1.0868 1.3857 1.3859 1.4725 1.0868 1.3949 1.0844 1.3946 1.0861 1.3949 1.0843 1.3949 1.0861 1.0862 1.0861 1.1063 1.1063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 5 22 22 37 23 23 39 8 1 1 26 22 23 4 26 26 44 13 13 16 13 13 17 15 15 18 10 10 11 15 15 19 12 12 14 10 10 20 11 11 20 12 12 21 14 14 21 16 16 17 18 18 19 2 2 6 3 3 7 1 1 11 4 4 14 5 5 8 1 2 2 2 3 3 3 4 5 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 24 37 38 38 39 40 40 25 26 41 41 42 43 26 44 45 45 16 22 22 17 24 24 18 23 23 11 27 27 19 25 25 14 28 28 20 29 29 20 30 30 21 31 31 21 32 32 17 33 33 19 34 34 6 10 10 7 12 12 11 35 35 14 36 36 8 9 9 113.8914 120.1806 123.9082 115.9111 120.1831 123.9068 115.91 110.6244 123.5895 118.392 118.0184 108.2944 108.2911 112.4246 121.5968 121.0268 117.3763 119.9937 120.0352 119.9711 121.3869 119.3299 119.2832 119.9928 120.0328 119.9744 119.3073 121.1968 119.4959 121.3112 119.3739 119.315 119.3491 121.1852 119.4656 120.0026 123.0282 116.9693 119.3064 122.2078 118.4858 120.0099 123.0355 116.9546 119.3438 122.1645 118.4917 120.0032 120.0263 119.9706 119.9931 120.0347 119.9722 118.7742 121.3525 119.8729 118.7723 121.352 119.8754 121.9399 121.6762 116.3839 122.108 121.1473 116.7446 122.3968 111.7416 125.8615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 24 24 5 5 37 37 38 38 39 39 40 40 25 8 8 1 1 41 41 42 42 43 43 4 4 44 44 45 45 16 16 22 22 13 13 22 22 13 13 16 16 17 17 24 24 13 13 24 24 13 13 17 17 18 18 23 23 15 15 23 23 15 15 18 18 19 19 25 25 15 15 25 25 15 15 19 19 10 10 29 29 11 11 30 30 12 12 31 31 14 14 32 32 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 5 5 24 24 22 22 22 22 23 23 23 23 8 25 25 26 26 26 26 22 22 23 23 26 26 26 26 26 26 13 13 13 13 16 16 16 16 22 22 22 22 13 13 13 13 17 17 17 17 24 24 24 24 15 15 15 15 18 18 18 18 23 23 23 23 15 15 15 15 19 19 19 19 25 25 25 25 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 26 41 11 35 6 10 6 10 7 12 7 12 26 14 36 8 9 8 9 2 10 3 12 5 9 5 8 5 8 11 27 11 27 20 29 20 29 2 6 2 6 10 27 10 27 20 30 20 30 1 35 1 35 14 28 14 28 21 31 21 31 3 7 3 7 12 28 12 28 21 32 21 32 4 36 4 36 17 33 17 33 16 33 16 33 19 34 19 34 18 34 18 34 179.9128 0.0081 179.9186 -0.0132 -0.113 -179.9004 179.9912 0.2038 -0.1076 -179.8954 179.9888 0.201 179.9973 -179.9131 0.0156 0.0964 -179.8735 -179.9985 0.0315 0.11 179.9006 0.1003 179.8913 -179.9079 0.0576 -0.0873 179.944 -179.9882 0.0431 0.0048 -179.9956 -179.9737 0.0258 0.0 -179.9874 179.9785 -0.0089 179.9744 0.1893 -0.0041 -179.7892 -0.0098 179.9906 -179.9819 0.0186 0.0098 -179.9988 179.9819 -0.0268 -179.975 -0.0399 0.0523 179.9874 0.0069 -179.9893 -179.9811 0.0227 -0.0048 -179.9897 179.9832 -0.0017 179.9798 0.1943 -0.0082 -179.7937 0.0005 179.9968 -179.9871 0.0091 -0.01 -179.9986 179.9777 -0.0109 179.9617 0.03 -0.0263 -179.958 0.0 179.9972 179.9882 -0.0146 -0.0048 179.998 -179.9965 0.0064 -0.0047 -179.9971 179.9811 -0.0112 0.012 -179.9956 -179.999 -0.0066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 270 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 45 45 45 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= 18915 NPrTT= 97623 LenC2= 12576 LenP2D= 38776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 6.46D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01115 0.01130 0.01355 0.01371 0.01410 0.01772 0.01775 0.01775 0.01775 0.01804 0.01829 0.01835 0.01837 0.01900 0.01901 0.01905 0.01905 0.01905 0.01921 0.01922 0.01975 0.01975 0.02154 0.02155 0.02156 0.02156 0.02157 0.02157 0.02158 0.02177 0.02179 0.02212 0.02216 0.02223 0.02227 0.02262 0.02268 0.02732 0.02733 0.02901 0.03102 0.03105 0.11946 0.14842 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16037 0.16110 0.16992 0.21562 0.21929 0.22000 0.22016 0.22050 0.22722 0.23106 0.23473 0.23489 0.23978 0.24379 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25009 0.25253 0.32434 0.33007 0.33396 0.34393 0.35100 0.35191 0.35255 0.35261 0.35265 0.35269 0.35397 0.35419 0.35475 0.36385 0.37401 0.37716 0.42019 0.42519 0.43002 0.43071 0.43268 0.43394 0.44652 0.44907 0.45167 0.45191 0.45359 0.45439 0.45581 0.45641 0.46481 0.46492 0.46557 0.46675 0.46936 0.47418 0.47733 0.47857 0.47988 0.49174 0.50685 0.52281 0.58096 0.61605 0.63972 0.68673 0.72795 0.76773 RFO step: Lambda=-6.13813550D-07. 1 2 0.00173870 0.00000085 0.00000046 0.00000001 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 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.59654 2.48984 2.64041 1.92247 1.91989 2.64220 1.92242 1.91978 2.68972 2.49228 2.64705 1.94857 2.49595 1.96621 2.49492 1.96642 2.52952 2.61019 1.91804 1.93392 2.67680 2.68146 2.84335 2.67543 2.69524 2.77370 2.67649 2.68229 2.84391 2.07074 2.67986 2.69616 2.77300 2.07003 2.67664 2.07195 2.65512 2.06836 2.67598 2.07195 2.65565 2.06828 2.07004 2.07083 2.09794 2.08489 2.05051 2.09238 2.13642 2.05438 2.09161 2.13687 2.05471 1.97273 2.12032 2.10377 2.05909 1.98148 1.98197 1.91681 2.17928 1.97610 2.12780 2.07158 2.05683 2.15478 2.08242 2.08018 2.12059 2.07235 2.05915 2.15169 2.11727 2.04233 2.12358 2.07329 2.07289 2.13701 2.12168 2.04580 2.11571 2.10028 2.12572 2.05719 2.08831 2.07315 2.12173 2.09838 2.12690 2.05790 2.09508 2.07411 2.11399 2.10652 2.08612 2.09055 2.10559 2.08478 2.09282 2.18307 2.03675 2.06337 2.18220 2.03652 2.06447 2.10817 2.13801 2.03700 2.13346 2.09088 2.05885 2.10139 2.01678 2.16501 3.14143 -0.00007 -3.14157 -0.00001 0.00052 -3.14114 -3.13919 0.00234 0.00052 -3.14115 -3.13900 0.00251 -3.14147 -3.14143 0.00010 0.00027 -3.14129 -3.14141 0.00022 0.00032 -3.14120 0.00034 -3.14117 -3.14148 0.00008 -0.00033 3.14130 -3.14156 0.00007 -0.00022 3.14134 3.14140 -0.00023 0.00022 -3.14065 -3.14140 0.00091 -3.13779 0.00375 0.00383 -3.13782 0.00005 -3.14151 -3.14151 0.00012 0.00013 -3.14157 -3.14150 -0.00001 3.14127 -0.00029 -0.00029 3.14134 -0.00020 3.14135 3.14143 -0.00020 0.00019 -3.14064 -3.14145 0.00091 -3.13748 0.00404 0.00415 -3.13751 0.00006 -3.14150 -3.14146 0.00017 0.00011 -3.14155 -3.14156 -0.00004 -3.14154 0.00011 0.00013 -3.14140 -0.00004 -3.14149 3.14086 -0.00059 -0.00013 3.14131 3.14157 -0.00017 -0.00003 -3.14149 3.14083 -0.00063 -0.00012 3.14134 3.14154 -0.00018 0.00018 0.00001 -0.00003 0.00002 0.00005 -0.00001 0.00002 0.00004 0.00003 -0.00006 -0.00013 0.00005 -0.00008 -0.00003 -0.00008 -0.00003 0.00025 0.00001 0.00002 -0.00004 0.00009 -0.00005 -0.00009 0.00000 0.00002 0.00006 0.00006 -0.00003 -0.00008 -0.00003 0.00000 0.00000 0.00005 -0.00002 0.00015 0.00002 0.00008 0.00001 0.00013 0.00001 0.00009 0.00001 0.00001 0.00002 0.00005 0.00002 0.00006 -0.00003 0.00003 0.00000 -0.00002 0.00003 0.00000 0.00009 0.00004 -0.00007 0.00003 -0.00012 -0.00012 -0.00005 -0.00001 -0.00003 0.00004 0.00001 0.00003 -0.00004 0.00003 0.00003 -0.00006 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00003 0.00003 -0.00006 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00004 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00004 -0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00007 0.00000 0.00006 -0.00006 0.00001 0.00005 0.00005 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00003 0.00007 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00004 -0.00001 0.00003 -0.00020 -0.00016 -0.00003 -0.00007 -0.00001 -0.00005 0.00030 -0.00005 -0.00003 0.00003 0.00011 0.00000 0.00002 0.00009 0.00005 -0.00014 -0.00042 0.00008 -0.00013 -0.00012 -0.00014 -0.00012 0.00050 -0.00003 0.00004 -0.00004 0.00017 -0.00020 -0.00028 -0.00008 0.00001 0.00018 0.00011 -0.00014 -0.00024 -0.00009 -0.00007 -0.00004 0.00016 -0.00007 0.00037 0.00003 0.00015 0.00001 0.00032 0.00001 0.00018 0.00002 0.00003 0.00004 0.00015 0.00009 -0.00003 -0.00013 0.00016 -0.00004 -0.00009 0.00014 -0.00005 0.00019 0.00019 -0.00047 0.00027 -0.00069 -0.00069 -0.00024 -0.00007 -0.00032 0.00038 0.00009 0.00010 -0.00019 0.00018 0.00015 -0.00033 0.00011 0.00006 -0.00017 -0.00011 0.00007 0.00004 0.00015 0.00016 -0.00031 -0.00009 0.00010 -0.00001 -0.00001 0.00017 -0.00017 -0.00007 0.00025 -0.00018 -0.00004 0.00021 -0.00017 -0.00006 0.00031 -0.00026 -0.00008 -0.00005 0.00012 -0.00006 0.00000 0.00007 -0.00031 0.00006 0.00025 -0.00029 0.00008 0.00021 0.00020 -0.00016 -0.00004 0.00004 0.00002 -0.00006 0.00008 0.00029 -0.00037 -0.00011 -0.00006 0.00000 -0.00003 0.00018 0.00018 0.00052 0.00052 0.00017 0.00020 0.00060 0.00062 0.00007 0.00000 0.00003 -0.00006 -0.00003 -0.00011 -0.00008 0.00008 0.00008 0.00011 0.00009 0.00011 0.00008 0.00008 0.00011 -0.00003 0.00000 -0.00006 -0.00006 -0.00005 -0.00005 0.00006 0.00024 0.00005 0.00022 0.00103 0.00104 0.00105 0.00105 0.00002 0.00002 0.00003 0.00004 0.00003 0.00001 0.00001 -0.00001 -0.00010 -0.00007 -0.00008 -0.00005 -0.00007 -0.00007 -0.00005 -0.00006 0.00006 0.00027 0.00004 0.00025 0.00121 0.00123 0.00122 0.00125 0.00003 0.00003 0.00005 0.00005 0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00018 -0.00015 -0.00003 -0.00007 -0.00001 -0.00004 -0.00001 0.00003 -0.00021 -0.00017 -0.00003 -0.00007 -0.00001 -0.00005 2.59683 2.48979 2.64038 1.92250 1.92000 2.64220 1.92244 1.91988 2.68977 2.49214 2.64662 1.94866 2.49582 1.96609 2.49479 1.96629 2.53002 2.61015 1.91808 1.93388 2.67698 2.68127 2.84307 2.67535 2.69524 2.77388 2.67660 2.68215 2.84367 2.07064 2.67979 2.69612 2.77317 2.06995 2.67701 2.07198 2.65527 2.06837 2.67631 2.07196 2.65583 2.06830 2.07007 2.07087 2.09809 2.08498 2.05048 2.09226 2.13659 2.05434 2.09152 2.13700 2.05466 1.97292 2.12052 2.10331 2.05936 1.98079 1.98128 1.91657 2.17922 1.97578 2.12818 2.07167 2.05693 2.15459 2.08259 2.08033 2.12026 2.07246 2.05921 2.15152 2.11716 2.04240 2.12362 2.07344 2.07305 2.13669 2.12158 2.04590 2.11570 2.10027 2.12589 2.05702 2.08823 2.07340 2.12155 2.09834 2.12712 2.05773 2.09503 2.07443 2.11373 2.10644 2.08607 2.09067 2.10553 2.08478 2.09288 2.18276 2.03681 2.06362 2.18190 2.03660 2.06468 2.10837 2.13786 2.03696 2.13350 2.09090 2.05879 2.10147 2.01707 2.16464 3.14133 -0.00013 -3.14157 -0.00004 0.00070 -3.14096 -3.13868 0.00286 0.00070 -3.14096 -3.13840 0.00314 -3.14140 -3.14143 0.00013 0.00021 -3.14132 -3.14152 0.00013 0.00041 -3.14112 0.00045 -3.14108 -3.14137 0.00016 -0.00025 3.14141 3.14159 0.00006 -0.00029 3.14128 3.14134 -0.00028 0.00028 -3.14042 -3.14135 0.00114 -3.13675 0.00478 0.00488 -3.13677 0.00007 -3.14149 -3.14147 0.00015 0.00016 -3.14156 -3.14148 -0.00002 3.14117 -0.00036 -0.00037 3.14129 -0.00027 3.14128 3.14138 -0.00026 0.00025 -3.14038 -3.14141 0.00116 -3.13627 0.00526 0.00538 -3.13627 0.00008 -3.14146 -3.14141 0.00023 0.00013 -3.14155 -3.14156 -0.00006 -3.14155 0.00008 0.00015 -3.14141 -0.00005 -3.14147 3.14067 -0.00074 -0.00017 3.14125 3.14156 -0.00021 -0.00004 -3.14146 3.14062 -0.00080 -0.00016 3.14126 3.14153 -0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000251 0.000041 0.007799 0.001739 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.260411e-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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 15 16 16 17 17 18 18 19 19 20 21 24 25 5 24 22 37 38 23 39 40 8 25 26 41 22 42 23 43 26 26 44 45 13 16 22 13 17 24 15 18 23 27 15 19 25 28 20 29 20 30 21 31 21 32 33 34 35 36 1.374 1.3176 1.3972 1.0173 1.016 1.3982 1.0173 1.0159 1.4233 1.3189 1.4008 1.0311 1.3208 1.0405 1.3203 1.0406 1.3386 1.3813 1.015 1.0234 1.4165 1.419 1.5046 1.4158 1.4263 1.4678 1.4163 1.4194 1.5049 1.0958 1.4181 1.4267 1.4674 1.0954 1.4164 1.0964 1.405 1.0945 1.4161 1.0964 1.4053 1.0945 1.0954 1.0958 1.1102 1.1033 -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 = -0.0001|-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 = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = 0.0 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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 5 22 22 37 23 23 39 8 1 1 26 22 23 4 26 26 44 13 13 16 13 13 17 15 15 18 10 10 11 15 15 19 12 12 14 10 10 20 11 11 20 12 12 21 14 14 21 16 16 17 18 18 19 2 2 6 3 3 7 1 1 11 4 4 14 5 5 8 1 2 2 2 3 3 3 4 5 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 24 37 38 38 39 40 40 25 26 41 41 42 43 26 44 45 45 16 22 22 17 24 24 18 23 23 11 27 27 19 25 25 14 28 28 20 29 29 20 30 30 21 31 31 21 32 32 17 33 33 19 34 34 6 10 10 7 12 12 11 35 35 14 36 36 8 9 9 117.4857 119.8848 122.4079 117.7072 119.8402 122.4334 117.7264 113.0292 121.4856 120.5372 117.9772 113.5304 113.5585 109.8252 124.8638 113.2223 121.914 118.6926 117.8478 123.4596 119.3136 119.1856 121.5008 118.7369 117.9804 123.2826 121.3109 117.0171 121.672 118.7907 118.7678 122.4415 121.5631 117.2157 121.2212 120.3372 121.7946 117.8682 119.6511 118.7828 121.5661 120.2284 121.8627 117.9089 120.0393 118.838 121.1226 120.6946 119.5258 119.7796 120.6414 119.449 119.9096 125.0808 116.6971 118.2221 125.0307 116.6841 118.2852 120.7892 122.4992 116.7116 122.2383 119.7985 117.9632 120.4011 115.5528 124.0461 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 24 24 5 5 37 37 38 38 39 39 40 40 25 8 8 1 1 41 41 42 42 43 43 4 4 44 44 45 45 16 16 22 22 13 13 22 22 13 13 16 16 17 17 24 24 13 13 24 24 13 13 17 17 18 18 23 23 15 15 23 23 15 15 18 18 19 19 25 25 15 15 25 25 15 15 19 19 10 10 29 29 11 11 30 30 12 12 31 31 14 14 32 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 5 5 24 24 22 22 22 22 23 23 23 23 8 25 25 26 26 26 26 22 22 23 23 26 26 26 26 26 26 13 13 13 13 16 16 16 16 22 22 22 22 13 13 13 13 17 17 17 17 24 24 24 24 15 15 15 15 18 18 18 18 23 23 23 23 15 15 15 15 19 19 19 19 25 25 25 25 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 26 41 11 35 6 10 6 10 7 12 7 12 26 14 36 8 9 8 9 2 10 3 12 5 9 5 8 5 8 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 330.24219999999974 AuxInfo=1/0/N:20,21,17,19,16,18,13,15,24,25,11,14,10,12,22,23,26,6,2,7,3,9,1,4,5,8/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.2,23.2,24.2,26.2/rA:45N2NNN2NN2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1;;;s4;;;;;s10s11;;s12s14;s10;s11;s12;s14;s16s17;s18s19;s2s6s10;s3s7s12;s1s11;s4s14;s5s8s9;s13;s15;s16;s17;s18;s19;s20;s21;s24;s25;s2;s2;s3;s3;s5;s6;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.299593 0.000000 11.031705 17.408265 0.000000 4.212545 11.417478 7.301091 0.000000 1.353849 8.413479 10.758281 3.561656 0.000000 6.373744 2.336965 17.178581 10.583191 7.224606 0.000000 9.536260 15.443742 2.336878 6.374049 9.512574 15.414416 0.000000 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3.826833 2.504175 13.018009 10.814640 2.573710 4.350789 11.610228 3.861243 15.166455 0.000000 1.317567 6.224487 12.405442 5.512448 2.301089 5.067177 10.762215 4.110808 4.651807 3.798909 1.467779 10.063933 2.487061 7.755956 8.676962 4.301219 2.525127 10.586627 8.449698 3.802045 9.852918 4.985631 11.069634 0.000000 4.992674 11.842151 6.223932 1.318858 4.654873 11.257442 5.063585 2.287792 3.920582 9.424880 7.082772 3.798392 8.487118 1.467410 2.483411 9.122914 6.696970 4.308083 2.536748 7.831695 3.812887 10.873204 4.983188 6.305521 0.000000 2.420855 9.769988 9.625194 2.260527 1.400757 8.637753 8.468639 1.338566 1.381252 7.307274 4.843242 7.164882 6.071497 4.700144 5.914985 7.498840 5.153802 7.387987 5.063487 6.544643 6.459856 8.573798 8.418930 3.598581 3.441412 0.000000 4.042368 4.027306 15.023954 8.241696 4.899936 2.374174 13.254974 6.838135 7.173102 2.148816 2.198704 12.729172 1.095786 10.464394 11.327818 3.416042 3.459599 13.301151 11.178843 3.909797 12.582172 2.640982 13.665032 2.729259 9.005475 6.269504 0.000000 7.219202 13.292794 4.034183 4.031495 7.178388 13.121652 2.384021 4.821900 6.632789 11.024297 8.926301 2.150591 10.334414 2.195770 1.095411 10.413059 8.175760 3.417811 3.453814 9.013784 3.908322 12.524730 2.647277 8.467163 2.714722 6.088637 11.031697 0.000000 6.185563 2.626427 15.054151 9.775076 7.524526 4.146474 12.868825 8.427856 9.818366 2.203421 3.929476 13.151820 3.448652 11.387278 11.766443 1.096430 3.426866 14.107570 12.500835 2.158763 13.802224 2.844672 13.659037 5.397164 9.990425 8.545046 4.338012 11.095432 0.000000 2.563063 6.245113 11.113561 5.453465 3.879985 6.141827 9.132119 4.147475 5.882107 3.944740 2.176120 9.019990 3.437474 7.094390 7.608629 3.452598 1.094532 9.867959 8.168845 2.186821 9.484626 5.447756 9.720110 2.735839 5.672466 4.515990 4.360013 7.081502 4.336567 0.000000 10.358851 17.186593 2.622194 6.225833 9.808850 16.660555 4.144701 7.575948 8.261709 14.799557 12.484984 2.204524 13.891000 3.937037 3.449674 14.393656 12.018567 1.096427 3.426716 13.041031 2.158903 16.262487 2.842905 11.676395 5.404128 8.440944 14.393297 4.340652 15.179351 10.954285 0.000000 6.723594 13.999289 6.240088 2.628491 5.865813 13.065526 6.142332 4.023130 4.001288 11.532546 9.081594 3.941359 10.411269 2.177128 3.435704 11.452333 9.000968 3.449080 1.094486 10.259048 2.182382 12.894571 5.444860 7.999012 2.756054 4.466261 10.710586 4.356825 12.400478 8.072384 4.332558 0.000000 4.962253 4.981556 12.622076 7.837925 6.325834 5.862527 10.410949 6.607604 8.401402 3.447846 3.441592 10.792754 3.909932 9.178503 9.430665 2.176108 2.168614 11.816079 10.383274 1.095419 11.624358 4.747659 11.230819 4.689923 7.847031 7.037876 5.005089 8.701532 2.468821 2.522121 12.870067 10.414588 0.000000 9.196708 16.399977 4.977112 5.018000 8.381159 15.553549 5.861587 6.440810 6.471153 13.944369 11.515594 3.446897 12.869762 3.446953 3.909158 13.768342 11.321599 2.175309 2.170606 12.512282 1.095835 15.336612 4.745400 10.487138 4.703272 6.980788 13.207623 5.004043 14.669547 10.335832 2.468080 2.517472 12.549947 0.000000 2.130799 6.348076 13.211601 6.090348 2.563828 4.794707 11.674317 4.757250 4.754064 4.083527 2.202679 10.821600 2.668403 8.441725 9.462822 4.887381 3.497060 11.236636 8.994496 4.649766 10.398158 5.006314 11.903808 1.110180 7.027202 3.963837 2.439857 9.341720 5.970477 3.831694 12.313457 8.429623 5.619913 10.944625 0.000000 4.785051 11.209183 6.361494 2.098285 4.760106 10.826656 4.807870 2.449442 4.559914 8.847672 6.619125 4.095825 8.034872 2.211061 2.680720 8.408901 6.040410 4.902398 3.508443 7.065396 4.663705 10.328576 5.018822 6.050821 1.103278 3.770657 8.665620 2.443994 9.213603 4.969919 5.985421 3.846610 6.972255 5.634169 6.901893 0.000000 8.252457 1.017327 18.323340 12.337484 9.374251 2.670648 16.234416 10.918788 11.716685 3.407844 5.853578 16.268140 4.588525 14.275480 14.856450 3.932347 6.166504 17.086148 15.224589 5.348468 16.593269 2.098509 16.925624 7.075495 12.820799 10.653344 4.693986 14.304916 3.580030 7.248154 18.178173 14.933393 5.979760 17.351857 7.095140 12.206065 0.000000 7.465384 1.015964 16.935865 11.347507 8.715801 3.324564 14.777706 9.955606 11.064815 2.662560 5.053891 14.977107 4.066681 13.115178 13.578839 2.569719 4.997386 15.880359 14.160488 3.939954 15.495460 2.122749 15.538613 6.444943 11.687412 9.883772 4.573512 12.951729 1.935054 6.020864 16.962228 13.973053 4.399288 16.317539 6.732877 10.978034 1.740190 0.000000 11.891604 17.854412 1.017302 8.269529 11.721936 17.805150 2.669634 9.345447 10.728129 15.657739 13.619725 3.408419 15.023510 5.859250 4.590538 14.946250 12.808888 3.929300 6.162878 13.531409 5.345091 17.162125 2.098894 13.156667 7.073730 10.502106 15.732970 4.701383 15.530510 11.716315 3.575670 7.243303 13.076124 5.975173 14.000271 7.107996 18.871273 17.434207 0.000000 11.423389 17.857501 1.015904 7.492794 11.061151 17.573131 3.324556 8.724825 9.774033 15.555027 13.365573 2.663798 14.781294 5.059692 4.068104 14.987697 12.716293 2.566521 4.993590 13.591539 3.936160 17.048000 2.123820 12.726892 6.446260 9.752950 15.392312 4.579220 15.673521 11.625502 1.930434 6.014313 13.269203 4.394056 13.473451 6.746482 18.866876 17.530293 1.740293 0.000000 2.095463 8.611039 11.716478 4.352454 1.031140 7.100365 10.496373 3.290596 2.502870 6.256067 3.988147 9.257656 4.873306 6.792807 7.997182 6.821808 4.852822 9.455379 7.087999 6.222032 8.465963 7.295218 10.499252 2.521715 5.516238 2.092974 4.752380 8.112406 7.917185 4.654861 10.494895 6.384008 6.992363 8.893045 2.312541 5.721758 9.390803 8.917831 12.587102 11.842851 0.000000 7.388316 2.546292 18.184021 11.592408 8.265876 1.040476 16.281465 10.179522 10.508426 3.344921 5.247506 15.958936 3.831849 13.762269 14.546339 4.550827 6.086231 16.603537 14.529709 5.791042 15.930326 1.981013 16.804035 6.087200 12.296267 9.640521 3.371541 14.156949 4.774250 7.157392 17.698864 14.080470 6.716086 16.573858 5.754385 11.866609 2.383606 3.556930 18.837266 18.613072 8.042972 0.000000 10.452290 15.862529 2.545925 7.391503 10.527363 16.020059 1.040583 8.190373 9.984265 13.773814 11.907718 3.345637 13.278587 5.254009 3.836041 12.947392 10.953236 4.549529 6.084806 11.532834 5.789916 15.274085 1.980932 11.642925 6.083472 9.468988 14.079314 3.381736 13.449175 9.879082 4.771430 7.157460 10.980902 6.714260 12.582919 5.767439 16.878821 15.373824 2.382235 3.556563 11.479273 17.036124 0.000000 3.973843 10.929191 10.725156 3.613966 2.601591 9.401783 9.954543 3.334637 1.014982 8.552021 6.207770 8.268434 7.184761 5.844118 7.220551 9.020231 6.862389 8.139644 5.688491 8.265712 6.949227 9.618874 9.670267 4.768472 4.932806 2.130922 7.068576 7.642862 10.106630 6.413300 9.087087 4.768585 8.900155 7.154377 4.631081 5.567851 11.714791 11.208361 11.676701 10.665637 2.324042 10.323806 10.987309 0.000000 4.428289 11.754614 8.960858 2.147275 3.250508 10.504844 8.303567 2.539787 1.023385 9.300656 6.844956 6.514604 8.030377 4.128354 5.530759 9.516041 7.158755 6.357827 3.906843 8.540981 5.183402 10.528718 7.940318 5.543619 3.409950 2.017399 8.131289 6.057169 10.559814 6.464106 7.311888 3.011062 8.980416 5.457225 5.732194 4.240004 12.618892 11.893550 9.921880 8.884832 3.515126 11.482477 9.342747 1.782058 0.000000 0.4511903 0.0479072 0.0433087 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= 262 262 262 262 262 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 18915 NPrTT= 97623 LenC2= 12569 LenP2D= 38578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 7.12D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 262 262 262 262 262 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1149.91411407020 -1149.89205724660 0.022056823605 -1150.21331209736 -0.321254850766 -1150.25530362828 -0.041991530918 -1150.37009838775 -0.114794759468 -1150.37431552941 -0.004217141667 -1150.37535997177 -0.001044442361 -1150.37547640135 -0.000116429573 -1150.37551351375 -0.000037112402 -1150.37550516157 0.000008352176 -1150.37550456264 0.000000598929 -1150.37550562305 -0.000001060402 -1150.37550565618 -0.000000033130 -1150.37550570331 -0.000000047135 -1150.37550570696 -0.000000003650 -1150.37550570712 -0.000000000156 -1150.37550570720 -0.000000000078 -1150.37550571 17 1.146434004332e+03 -6.539850614037e+03 2.313643596302e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1006072600. IVT= 289224 IEndB= 289224 NGot= 2818572288 MDV= 1825864989 LenX= 1825864989 LenY= 1825775744 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= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.70890357e-02 -7.85390800e-01 -8.95529733e-03 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 7 7 7 7 7 7 7 7 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 1 1 1 1 1 1 0.014287635 0.009259490 0.000054053 0.006018680 0.015815693 -0.000126903 0.009122054 -0.014704749 -0.000195674 -0.001756511 -0.018078918 -0.000005488 0.006893541 0.002001693 0.000005954 0.014079553 -0.007485123 -0.000148879 -0.014448097 -0.005996170 -0.000128050 -0.015527993 0.017018992 0.000030107 0.001731337 -0.016086852 0.000017958 -0.009009797 0.006496913 -0.000096349 0.027008820 -0.031089542 -0.000085103 0.010375082 0.002828376 -0.000133512 -0.006205571 -0.009740701 -0.000030875 -0.040934849 -0.002859219 0.000136077 -0.002934338 0.011103089 0.000010753 0.003681277 0.013164178 -0.000002008 0.009899231 0.030998680 0.000056156 0.008143600 -0.011635420 -0.000059863 0.019295230 -0.025867199 -0.000109375 0.007051882 0.006421278 0.000009899 0.000047142 -0.009844347 -0.000004743 -0.032831368 -0.015666725 0.000365863 0.008563096 0.035163459 0.000471402 -0.033216868 0.007560454 0.000047764 0.025196293 0.027964102 -0.000041207 0.002070539 -0.017615436 -0.000053002 -0.007507837 -0.002607966 -0.000002841 0.002355819 0.006902669 0.000019985 -0.006986530 0.003886617 -0.000001256 0.006234059 -0.004959972 -0.000001791 0.007637099 0.002821045 -0.000010376 -0.007530425 -0.001378397 0.000014103 0.002215480 0.005747804 0.000010551 0.003505003 -0.005605539 -0.000020390 -0.002302813 -0.003070682 -0.000013730 -0.001842045 -0.002648281 0.000012515 -0.001275028 -0.002816808 0.000000518 0.002782800 0.003792294 -0.000023110 -0.001493259 0.002697653 0.000012562 0.000997995 -0.004498140 -0.000042302 -0.004096505 -0.011532243 -0.000002711 -0.013902079 -0.008870359 0.000014912 0.002272251 0.016352522 0.000060474 -0.001358119 -0.002356250 -0.000016644 0.003694533 0.009018034 0.000004579 0.040934849 0.010876321 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1150.40318203031 -1150.40320277835 -0.000020748045 -1150.40319819704 0.000004581313 -1150.40320362755 -0.000005430513 -1150.40320379311 -0.000000165554 -1150.40320380336 -0.000000010258 -1150.40320380613 -0.000000002766 -1150.40320380630 -0.000000000166 -1150.40320380633 -0.000000000033 -1150.40320380633 0.000000000003 -1150.40320381 10 1.144902249640e+03 -6.499175504443e+03 2.294426044970e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1006072600. IVT= 289224 IEndB= 289224 NGot= 2818572288 MDV= 1825864989 LenX= 1825864989 LenY= 1825775744 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= 44551 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.069497 -14.042315 -14.017401 -14.016988 -14.013116 -14.008352 -13.985738 -13.963077 -13.958230 -10.005456 -9.979708 -9.974855 -9.938840 -9.919834 -9.918008 -9.915388 -9.914961 -9.913551 -9.909414 -9.909391 -9.907392 -9.904800 -9.901959 -9.901322 -9.899888 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0.26140 0.51313 0.27911 0.51015 0.24381 0.49427 0.19118 0.49540 0.19080 0.49446 0.19209 0.49572 0.19250 0.49492 0.23469 0.50610 0.28087 0.50623 0.28190 0.49362 0.20644 0.47196 0.16572 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 35 36 37 38 39 40 41 42 43 44 45 N N N N N N N N 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 H H H H H H 0.047838 -0.660777 -0.661831 -0.134594 -0.389866 -0.390014 -0.383768 -0.093819 -0.654181 0.349481 0.463146 0.348547 -0.524316 0.443314 -0.512013 -0.341896 -0.377722 -0.344370 -0.379444 -0.241907 -0.243656 0.083880 0.082354 -0.398961 -0.383257 0.284355 0.288845 0.293650 0.191287 0.285993 0.189480 0.249075 0.228133 0.222095 0.207759 0.246038 0.314548 0.313798 0.313452 0.311780 0.270385 0.213030 0.211864 0.299943 0.362319 0.00000 -7.89046277e-02 -6.10665774e-01 -1.41565927e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2006 -1.5522 -0.0360 1.5655 -58.6406 -112.7435 -164.2404 -14.9932 -0.0179 -0.0416 53.2342 -0.8686 -52.3655 -14.9932 -0.0179 -0.0416 143.8661 -59.6516 -0.0284 -18.1145 325.3215 -2.4658 0.2174 -2.1155 -0.2224 -0.0946 -14894.2427 -2278.6456 -172.5799 -682.0734 -0.0387 45.2430 -0.6463 0.8046 -0.5523 -3903.9532 -5129.0906 -595.1266 -3.5043 0.3793 19.4430 0 -1150.4032038 3.924E-9 7.33E-5 39.5783094,-0.6458123,-38.9324971,-11.1470429,-0.0132973,-0.0309191 C01 [X(C17H19N9)] -0.0789046 -0.6106658 -0.0141566 @ -0.000140574 0.000064408 0.000000619 0.000029902 -0.000056474 -0.000000825 -0.000045485 0.000015205 0.000000266 0.000031216 0.000076674 -0.000001902 0.000356849 -0.000081735 0.000000540 -0.000003327 0.000014500 0.000009525 0.000010074 -0.000013958 0.000011838 0.000122760 0.000190870 0.000000061 0.000123847 -0.000011994 0.000004766 -0.000101289 0.000088812 0.000002635 -0.000142680 0.000022932 0.000000965 0.000083293 0.000031722 0.000003069 0.000048990 -0.000099428 -0.000009956 0.000103307 0.000068699 0.000001861 -0.000073072 0.000018086 -0.000011093 -0.000194510 -0.000090061 0.000001754 0.000088658 -0.000098503 0.000001468 0.000051973 0.000177661 0.000002494 -0.000156958 0.000013968 0.000001367 0.000121998 0.000079755 -0.000000662 0.000018152 -0.000122582 -0.000001077 0.000053443 -0.000031330 -0.000004871 -0.000063066 -0.000011305 -0.000006951 0.000085510 0.000085147 -0.000000556 -0.000050590 -0.000127735 -0.000002135 -0.000338516 -0.000245056 -0.000000429 0.000010284 0.000023894 0.000001941 0.000005515 -0.000018388 0.000002392 -0.000001158 0.000022646 0.000008728 0.000004049 0.000026231 -0.000000456 0.000013461 -0.000015753 0.000009850 0.000022391 -0.000027992 -0.000000438 -0.000005747 0.000016592 -0.000000153 0.000013473 -0.000012740 -0.000000179 -0.000018122 -0.000045123 0.000000122 -0.000003217 0.000025023 0.000000650 -0.000019381 -0.000017437 0.000003530 0.000002127 0.000047212 -0.000010684 -0.000001326 0.000020356 0.000003651 0.000034383 -0.000025180 -0.000012701 -0.000069242 -0.000016704 -0.000001335 0.000025695 0.000061004 -0.000002417 0.000035807 -0.000054562 -0.000002978 -0.000030048 -0.000001449 -0.000002107 -0.000038847 0.000034092 -0.000000186 330.24219999999974 AuxInfo=1/0/N:20,21,17,19,16,18,13,15,24,25,11,14,10,12,22,23,26,6,2,7,3,9,1,4,5,8/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.2,23.2,24.2,26.2/rA:45N2NNN2NN2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1;;;s4;;;;;s10s11;;s12s14;s10;s11;s12;s14;s16s17;s18s19;s2s6s10;s3s7s12;s1s11;s4s14;s5s8s9;s13;s15;s16;s17;s18;s19;s20;s21;s24;s25;s2;s2;s3;s3;s5;s6;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2119 CBGUSER 000124289 EM64L-G09RevD.01 26-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C17H19N9)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 330.24219999999974 0 1 AuxInfo=1/0/N:20,21,17,19,16,18,13,15,24,25,11,14,10,12,22,23,26,6,2,7,3,9,1,4,5,8/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.2,23.2,24.2,26.2/rA:45N2NNN2NN2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1;;;s4;;;;;s10s11;;s12s14;s10;s11;s12;s14;s16s17;s18s19;s2s6s10;s3s7s12;s1s11;s4s14;s5s8s9;s13;s15;s16;s17;s18;s19;s20;s21;s24;s25;s2;s2;s3;s3;s5;s6;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16909.inp" -scrdir="/scratch/" chk=000124289-Freq.chk nprocshared=8 mem=21GB #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 000124289 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 14 14 14 14 14 14 14 14 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 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 2 2 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 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 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| 0.000358 0.000073 0.016906 0.004983 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.746237e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1909.4440391255 298 700 298 92 92 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 45 45 45 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 0 0 0 0 0 0 0 0 0 0 0 330.24219999999974 AuxInfo=1/0/N:20,21,17,19,16,18,13,15,24,25,11,14,10,12,22,23,26,6,2,7,3,9,1,4,5,8/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.2,23.2,24.2,26.2/rA:45N2NNN2NN2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1;;;s4;;;;;s10s11;;s12s14;s10;s11;s12;s14;s16s17;s18s19;s2s6s10;s3s7s12;s1s11;s4s14;s5s8s9;s13;s15;s16;s17;s18;s19;s20;s21;s24;s25;s2;s2;s3;s3;s5;s6;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.355631 0.000000 11.121827 17.309084 0.000000 4.204164 11.392254 7.376152 0.000000 1.374028 8.524704 10.878488 3.590204 0.000000 6.361427 2.412074 17.147179 10.564310 7.273393 0.000000 9.544717 15.217106 2.411898 6.365774 9.558657 15.256508 0.000000 2.795825 9.978340 8.509452 1.423340 2.377304 9.149045 7.205816 0.000000 3.634962 10.876281 9.789865 2.601881 2.353530 9.542524 8.953712 2.402054 0.000000 4.889287 2.470884 15.057430 8.931223 6.088062 2.426523 13.059534 7.514121 8.441491 0.000000 2.422852 4.938597 12.945261 6.497595 3.668252 4.207715 11.104075 5.075148 6.012378 2.468864 0.000000 8.762115 15.263833 2.471763 4.910221 8.439849 14.918641 2.427120 6.084688 7.323735 12.931458 10.712250 0.000000 3.691965 3.749734 14.357009 7.856434 4.786941 2.792326 12.492367 6.433608 7.133666 1.416502 1.415776 12.127956 0.000000 6.439890 13.292523 4.944472 2.440782 6.002140 12.723741 4.214113 3.684485 4.876855 10.884158 8.549993 2.473817 9.954509 0.000000 7.383093 13.853497 3.751702 3.702053 7.135538 13.506206 2.796445 4.761792 6.236006 11.515820 9.299078 1.416338 10.714853 1.418122 0.000000 5.118190 2.915444 14.416186 8.823860 6.445356 3.740116 12.304481 7.451206 8.753151 1.418970 2.833735 12.419251 2.439257 10.546809 11.017262 0.000000 2.888680 5.168969 12.208049 6.372486 4.262330 5.080696 10.218734 5.006950 6.467195 2.850382 1.426257 10.104885 2.452722 8.136024 8.691694 2.451957 0.000000 9.269262 16.095987 2.912423 5.156292 8.745058 15.565042 3.739487 6.491346 7.278427 13.705242 11.388564 1.419405 12.794728 2.841301 2.440048 13.311074 10.928989 0.000000 7.141673 14.263735 5.165377 2.937639 6.452622 13.500814 5.079488 4.352809 4.838197 11.817161 9.408742 2.846956 10.782006 1.426745 2.448583 11.606501 9.163175 2.451252 0.000000 4.291927 4.331358 13.008258 7.638542 5.664726 4.885512 10.888283 6.314501 7.867926 2.459677 2.447670 11.038885 2.814532 9.231465 9.643600 1.416415 1.405031 11.964708 10.343074 0.000000 8.543293 15.625411 4.328011 4.340481 7.852612 14.900181 4.884964 5.751139 6.155323 13.187871 10.793478 2.458415 12.173454 2.453142 2.813343 12.933409 10.500503 1.416070 1.405311 11.643666 0.000000 6.187032 1.397242 16.558464 10.318667 7.281185 1.320800 14.563788 8.895853 9.620400 1.504636 3.821398 14.418225 2.502318 12.337176 13.002015 2.575209 4.353849 15.166868 13.228576 3.863196 14.610180 0.000000 9.798615 15.911218 1.398193 6.201143 9.625929 15.768458 1.320256 7.248893 8.702498 13.664598 11.570980 1.504930 12.980390 3.826833 2.504174 13.018009 10.814640 2.573710 4.350789 11.610227 3.861243 15.166454 0.000000 1.317568 6.224487 12.405442 5.512449 2.301089 5.067176 10.762215 4.110809 4.651807 3.798908 1.467779 10.063934 2.487061 7.755957 8.676963 4.301219 2.525127 10.586627 8.449698 3.802044 9.852918 4.985630 11.069634 0.000000 4.992673 11.842151 6.223932 1.318858 4.654873 11.257441 5.063585 2.287792 3.920582 9.424880 7.082772 3.798392 8.487118 1.467410 2.483411 9.122914 6.696970 4.308083 2.536749 7.831695 3.812887 10.873203 4.983187 6.305521 0.000000 2.420854 9.769988 9.625193 2.260527 1.400758 8.637753 8.468639 1.338566 1.381253 7.307274 4.843241 7.164882 6.071498 4.700144 5.914985 7.498841 5.153802 7.387987 5.063486 6.544643 6.459856 8.573797 8.418929 3.598581 3.441411 0.000000 4.042369 4.027306 15.023954 8.241696 4.899936 2.374174 13.254975 6.838135 7.173102 2.148815 2.198704 12.729173 1.095786 10.464395 11.327819 3.416042 3.459599 13.301151 11.178843 3.909796 12.582171 2.640981 13.665032 2.729259 9.005475 6.269504 0.000000 7.219201 13.292793 4.034183 4.031495 7.178388 13.121652 2.384022 4.821900 6.632789 11.024297 8.926301 2.150591 10.334414 2.195770 1.095410 10.413059 8.175760 3.417811 3.453814 9.013783 3.908322 12.524729 2.647276 8.467163 2.714722 6.088636 11.031697 0.000000 6.185563 2.626427 15.054150 9.775077 7.524526 4.146474 12.868825 8.427856 9.818366 2.203421 3.929476 13.151820 3.448652 11.387279 11.766443 1.096430 3.426865 14.107570 12.500835 2.158763 13.802224 2.844672 13.659037 5.397163 9.990425 8.545046 4.338012 11.095432 0.000000 2.563062 6.245112 11.113561 5.453465 3.879984 6.141826 9.132119 4.147475 5.882106 3.944739 2.176120 9.019991 3.437474 7.094390 7.608629 3.452598 1.094532 9.867959 8.168845 2.186821 9.484626 5.447755 9.720110 2.735839 5.672466 4.515990 4.360013 7.081502 4.336567 0.000000 10.358851 17.186593 2.622193 6.225833 9.808850 16.660555 4.144701 7.575949 8.261709 14.799557 12.484984 2.204524 13.891001 3.937037 3.449675 14.393657 12.018568 1.096427 3.426716 13.041031 2.158904 16.262488 2.842905 11.676396 5.404129 8.440944 14.393298 4.340652 15.179351 10.954286 0.000000 6.723594 13.999289 6.240088 2.628490 5.865813 13.065526 6.142333 4.023129 4.001287 11.532546 9.081593 3.941360 10.411269 2.177128 3.435705 11.452333 9.000968 3.449081 1.094486 10.259047 2.182382 12.894570 5.444860 7.999013 2.756054 4.466260 10.710586 4.356825 12.400477 8.072383 4.332558 0.000000 4.962253 4.981556 12.622076 7.837926 6.325834 5.862527 10.410949 6.607605 8.401402 3.447847 3.441592 10.792754 3.909932 9.178504 9.430665 2.176108 2.168615 11.816079 10.383274 1.095419 11.624357 4.747659 11.230819 4.689923 7.847031 7.037877 5.005089 8.701532 2.468821 2.522121 12.870067 10.414588 0.000000 9.196708 16.399976 4.977112 5.018000 8.381159 15.553549 5.861587 6.440810 6.471153 13.944369 11.515594 3.446897 12.869762 3.446953 3.909158 13.768343 11.321600 2.175309 2.170606 12.512282 1.095835 15.336612 4.745400 10.487139 4.703272 6.980788 13.207623 5.004043 14.669547 10.335832 2.468081 2.517472 12.549947 0.000000 2.130799 6.348076 13.211601 6.090348 2.563828 4.794707 11.674317 4.757250 4.754064 4.083526 2.202678 10.821600 2.668403 8.441725 9.462822 4.887381 3.497060 11.236635 8.994496 4.649765 10.398158 5.006313 11.903807 1.110180 7.027202 3.963837 2.439857 9.341719 5.970477 3.831693 12.313457 8.429623 5.619913 10.944625 0.000000 4.785051 11.209183 6.361494 2.098285 4.760106 10.826656 4.807870 2.449442 4.559913 8.847672 6.619125 4.095825 8.034872 2.211061 2.680721 8.408901 6.040410 4.902397 3.508443 7.065395 4.663704 10.328576 5.018822 6.050821 1.103278 3.770657 8.665620 2.443994 9.213603 4.969919 5.985421 3.846609 6.972255 5.634169 6.901893 0.000000 8.252458 1.017328 18.323340 12.337485 9.374251 2.670648 16.234416 10.918789 11.716686 3.407844 5.853578 16.268141 4.588525 14.275481 14.856450 3.932347 6.166504 17.086148 15.224590 5.348468 16.593269 2.098509 16.925624 7.075495 12.820799 10.653344 4.693986 14.304916 3.580030 7.248154 18.178174 14.933393 5.979760 17.351857 7.095140 12.206065 0.000000 7.465384 1.015965 16.935864 11.347507 8.715800 3.324564 14.777706 9.955606 11.064815 2.662561 5.053892 14.977107 4.066681 13.115178 13.578839 2.569719 4.997386 15.880358 14.160488 3.939954 15.495460 2.122750 15.538613 6.444942 11.687412 9.883772 4.573512 12.951728 1.935054 6.020864 16.962228 13.973053 4.399288 16.317539 6.732876 10.978034 1.740190 0.000000 11.891604 17.854412 1.017302 8.269529 11.721936 17.805150 2.669634 9.345448 10.728129 15.657739 13.619725 3.408419 15.023511 5.859250 4.590538 14.946251 12.808888 3.929299 6.162879 13.531409 5.345091 17.162125 2.098894 13.156667 7.073730 10.502106 15.732970 4.701383 15.530511 11.716316 3.575670 7.243304 13.076124 5.975172 14.000271 7.107996 18.871274 17.434208 0.000000 11.423389 17.857501 1.015904 7.492794 11.061152 17.573131 3.324556 8.724825 9.774034 15.555027 13.365573 2.663798 14.781295 5.059693 4.068105 14.987697 12.716293 2.566522 4.993591 13.591539 3.936161 17.048000 2.123820 12.726893 6.446261 9.752950 15.392313 4.579220 15.673521 11.625502 1.930434 6.014314 13.269204 4.394057 13.473451 6.746482 18.866877 17.530293 1.740292 0.000000 2.095462 8.611039 11.716477 4.352454 1.031139 7.100364 10.496373 3.290596 2.502870 6.256066 3.988146 9.257656 4.873306 6.792806 7.997182 6.821808 4.852822 9.455379 7.087998 6.222032 8.465962 7.295218 10.499252 2.521715 5.516238 2.092974 4.752380 8.112406 7.917185 4.654861 10.494895 6.384007 6.992364 8.893045 2.312541 5.721758 9.390803 8.917831 12.587101 11.842851 0.000000 7.388316 2.546291 18.184020 11.592407 8.265875 1.040475 16.281464 10.179521 10.508426 3.344921 5.247506 15.958936 3.831848 13.762269 14.546338 4.550827 6.086230 16.603536 14.529709 5.791042 15.930325 1.981012 16.804035 6.087200 12.296266 9.640521 3.371541 14.156948 4.774249 7.157391 17.698864 14.080470 6.716085 16.573858 5.754385 11.866609 2.383606 3.556929 18.837265 18.613072 8.042972 0.000000 10.452290 15.862529 2.545924 7.391502 10.527362 16.020059 1.040582 8.190373 9.984265 13.773814 11.907717 3.345636 13.278587 5.254009 3.836040 12.947392 10.953236 4.549528 6.084806 11.532834 5.789916 15.274084 1.980932 11.642925 6.083472 9.468987 14.079314 3.381735 13.449175 9.879082 4.771430 7.157460 10.980901 6.714260 12.582919 5.767439 16.878821 15.373823 2.382236 3.556562 11.479272 17.036123 0.000000 3.973843 10.929191 10.725156 3.613966 2.601591 9.401783 9.954544 3.334637 1.014982 8.552021 6.207770 8.268434 7.184761 5.844118 7.220552 9.020232 6.862389 8.139644 5.688491 8.265712 6.949226 9.618874 9.670267 4.768472 4.932806 2.130922 7.068576 7.642862 10.106630 6.413299 9.087087 4.768584 8.900155 7.154378 4.631081 5.567851 11.714791 11.208361 11.676701 10.665638 2.324042 10.323805 10.987308 0.000000 4.428288 11.754613 8.960858 2.147275 3.250508 10.504844 8.303568 2.539787 1.023384 9.300656 6.844955 6.514605 8.030377 4.128354 5.530760 9.516041 7.158755 6.357827 3.906843 8.540980 5.183402 10.528717 7.940318 5.543619 3.409950 2.017399 8.131289 6.057169 10.559814 6.464105 7.311889 3.011062 8.980416 5.457226 5.732193 4.240004 12.618892 11.893550 9.921880 8.884833 3.515125 11.482476 9.342747 1.782058 0.000000 C17H19N9 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 0 0 0 0 0 0 0 0 0 0 0 330.24219999999974 AuxInfo=1/0/N:20,21,17,19,16,18,13,15,24,25,11,14,10,12,22,23,26,6,2,7,3,9,1,4,5,8/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.2,23.2,24.2,26.2/rA:45N2NNN2NN2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1;;;s4;;;;;s10s11;;s12s14;s10;s11;s12;s14;s16s17;s18s19;s2s6s10;s3s7s12;s1s11;s4s14;s5s8s9;s13;s15;s16;s17;s18;s19;s20;s21;s24;s25;s2;s2;s3;s3;s5;s6;s7;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4511903 0.0479072 0.0433087 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= 18915 NPrTT= 97623 LenC2= 12569 LenP2D= 38578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 7.12D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 262 262 262 262 262 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1149.96027421049 -1149.91372848935 0.046545721132 -1150.25002510113 -0.336296611774 -1150.29749728683 -0.047472185700 -1150.39808707189 -0.100589785061 -1150.40239349299 -0.004306421101 -1150.40308400108 -0.000690508094 -1150.40315108339 -0.000067082306 -1150.40317358887 -0.000022505477 -1150.40320285847 -0.000029269604 -1150.40320156929 0.000001289181 -1150.40320339809 -0.000001828797 -1150.40320339689 0.000000001199 -1150.40320344603 -0.000000049144 -1150.40320344967 -0.000000003640 -1150.40320344986 -0.000000000188 -1150.40320344996 -0.000000000102 -1150.40320344995 0.000000000013 -1150.40320345 18 1.144902255475e+03 -6.499175574128e+03 2.294426076077e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1006073092. IVT= 289716 IEndB= 289716 NGot= 2818572288 MDV= 1825864497 LenX= 1825864497 LenY= 1825775252 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= 44551 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 2818571536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1005796915. 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= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.90D-14 1.00D-09 XBig12= 1.91D+03 3.09D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 4.60D+02 3.18D+00. 135 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 1.54D+00 1.03D-01. 135 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 1.24D-03 2.93D-03. 109 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 2.33D-07 4.73D-05. 22 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 1.88D-11 4.24D-07. 2 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 2.75D-15 6.09D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 673 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 346.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 623.411 -11.287 317.034 0.063 0.036 98.923 1014.668 -35.831 698.026 0.238 0.130 147.643 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2959.200S 2017-08-26T18:48:12.000+02:00 -14.06950 -14.04231 -14.01740 -14.01699 -14.01312 -14.00835 -13.98574 -13.96308 -13.95823 -10.00546 -9.97971 -9.97485 -9.93884 -9.91983 -9.91801 -9.91539 -9.91496 -9.91355 -9.90941 -9.90939 -9.90739 -9.90480 -9.90196 -9.90132 -9.89989 -9.89457 -0.95681 -0.90174 -0.86773 -0.86311 -0.84468 -0.78825 -0.77791 -0.77449 -0.76839 -0.76458 -0.73735 -0.69160 -0.68117 -0.67962 -0.67492 -0.60503 -0.58568 -0.58212 -0.57755 -0.54442 -0.54074 -0.52985 -0.52627 -0.51011 -0.49841 -0.49666 -0.48048 -0.47233 -0.46376 -0.45518 -0.45058 -0.43974 -0.43601 -0.43050 -0.40639 -0.39846 -0.39544 -0.38647 -0.37833 -0.37175 -0.36611 -0.36497 -0.36191 -0.35639 -0.35110 -0.34067 -0.32032 -0.31405 -0.30890 -0.30753 -0.30285 -0.30060 -0.28677 -0.27643 -0.24969 -0.23493 -0.23135 -0.22737 -0.22291 -0.20530 -0.19978 -0.19842 -0.19756 -0.19367 -0.17200 -0.16628 -0.08273 -0.06929 -0.05488 -0.04836 -0.01166 -0.00385 0.02893 0.03108 0.04274 0.04303 0.04591 0.05333 0.06435 0.08134 0.08502 0.09541 0.10639 0.11003 0.11415 0.12009 0.12410 0.12614 0.12646 0.13002 0.13982 0.15243 0.15796 0.16662 0.16998 0.17931 0.18490 0.19200 0.19589 0.20315 0.20606 0.22121 0.22231 0.22945 0.23793 0.24204 0.24760 0.25690 0.25875 0.26220 0.26625 0.27057 0.27078 0.28205 0.28338 0.28563 0.29736 0.30895 0.31174 0.31270 0.31475 0.31665 0.32293 0.32744 0.33706 0.34103 0.34561 0.35360 0.35408 0.36260 0.36591 0.36651 0.37941 0.38069 0.38133 0.38288 0.38364 0.39034 0.39255 0.39805 0.39815 0.40381 0.40580 0.40684 0.41297 0.41662 0.41805 0.42089 0.42874 0.43391 0.43940 0.45161 0.45962 0.46654 0.46856 0.47105 0.47501 0.48040 0.48277 0.48349 0.49596 0.49805 0.50012 0.50168 0.51221 0.51804 0.52331 0.52989 0.55001 0.55289 0.56283 0.57484 0.58663 0.59365 0.59923 0.60446 0.61329 0.61610 0.64013 0.64586 0.64594 0.66090 0.66674 0.67402 0.67560 0.67941 0.68602 0.69492 0.70169 0.70733 0.72568 0.74976 0.75998 0.77110 0.78933 0.79686 0.81504 0.84530 0.85410 0.85855 0.89226 0.90396 0.91433 0.91965 0.92566 0.94634 0.95010 0.96421 0.96745 0.97416 0.98047 0.98491 1.00210 1.00969 1.01537 1.02495 1.03814 1.05185 1.07453 1.07872 1.09547 1.10633 1.11970 1.13543 1.15859 1.16181 1.16727 1.20614 1.21053 1.21445 1.24742 1.28921 1.29085 1.30471 1.31973 1.32362 1.35534 1.36620 1.40130 1.44521 1.47483 1.47514 1.49337 1.49853 1.55381 1.58016 22.28265 22.28974 22.37546 22.51792 22.52506 22.53995 22.54888 22.61111 22.61588 22.61927 22.63094 22.67993 22.68656 22.73165 22.73600 22.78996 22.79617 31.41526 31.44632 31.45062 31.46560 31.52066 31.53355 31.55430 31.55806 31.56982 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 35 36 37 38 39 40 41 42 43 44 45 N N N N N N N N 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 H H H H H H 0.047837 -0.660776 -0.661832 -0.134594 -0.389868 -0.390015 -0.383769 -0.093818 -0.654183 0.349486 0.463148 0.348547 -0.524316 0.443316 -0.512010 -0.341900 -0.377722 -0.344370 -0.379449 -0.241905 -0.243655 0.083878 0.082355 -0.398966 -0.383257 0.284357 0.288845 0.293649 0.191288 0.285994 0.189479 0.249076 0.228133 0.222095 0.207760 0.246039 0.314549 0.313798 0.313452 0.311780 0.270386 0.213030 0.211864 0.299944 0.362320 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 22 23 24 25 26 N N N N N N N N N C C C C C C C C C C C C C C C C C 0.047837 -0.032430 -0.036601 -0.134594 -0.119482 -0.176985 -0.171905 -0.093818 0.008080 0.349486 0.463148 0.348547 -0.235471 0.443316 -0.218361 -0.150611 -0.091728 -0.154891 -0.130373 -0.013773 -0.021560 0.083878 0.082355 -0.191206 -0.137218 0.284357 0.00000 -8.01519061e-02 6.10503576e-01 1.39644789e-02 6.23410808e+02 -1.12865005e+01 3.17034065e+02 6.32945079e-02 3.55379931e-02 9.89228837e+01 -73.0858 -61.5789 -57.6295 -4.8666 -2.8071 -2.6062 -0.0011 0.0003 0.0013 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -73.0774 -61.5746 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