Gaussian 09 GINC-KIMIK2125 CBGUSER 000066489 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 328.2362999999998 0 1 AuxInfo=1/0/N:24,23,26,25,20,19,22,21,13,14,12,17,9,10,16,8,6,7,18,15,11,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1/rA:38O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s4s6;s6;s7;s5s8;s1s6;s11;s9s10;s12;s2s8s14;s4;s16;s3s9s17;s12;s14;s16;s17;s19;s20s23;s21;s22s25;s4;s13;s19;s20;s21;s22;s5;s5;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20440.inp" -scrdir="/scratch/" chk=000066489.chk nprocshared=8 mem=31GB #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 000066489 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 16 16 16 14 14 12 12 12 12 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 15.9949146 15.9949146 15.9949146 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 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 0 2 2 0 0 0 0 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 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 1 2 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 11 12 12 13 14 14 16 16 17 17 19 19 20 20 21 21 22 22 23 23 24 25 25 26 11 15 18 7 16 27 10 33 34 7 8 11 9 10 15 13 18 13 12 14 19 28 15 20 17 21 18 22 23 29 24 30 25 31 26 32 24 35 36 26 37 38 1.2249 1.2249 1.2244 1.4053 1.4003 1.011 1.4154 1.0118 1.0096 1.4146 1.4034 1.4897 1.4115 1.4006 1.4787 1.3953 1.4885 1.3908 1.4771 1.3931 1.4013 1.0875 1.4723 1.4007 1.4016 1.3994 1.4823 1.398 1.3953 1.0869 1.3946 1.0868 1.3961 1.0873 1.3943 1.0862 1.3927 1.0861 1.0862 1.3944 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A69 7 7 16 10 10 33 7 7 8 4 4 6 6 6 10 7 7 13 5 5 8 1 1 6 11 11 14 9 9 10 12 12 15 2 2 8 4 4 17 16 16 18 3 3 9 12 12 23 14 14 24 16 16 25 17 17 26 19 19 24 20 20 23 21 21 26 22 22 25 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 16 27 27 33 34 34 8 11 11 6 9 9 10 15 15 13 18 18 8 13 13 6 12 12 14 19 19 10 28 28 15 20 20 8 14 14 17 21 21 18 22 22 9 17 17 23 29 29 24 30 30 25 31 31 26 32 32 24 35 35 23 36 36 26 37 37 25 38 38 124.5731 118.1678 117.259 119.8623 121.0003 119.1365 119.5354 121.7164 118.7482 122.8488 118.3183 118.8329 120.5514 121.2698 118.1787 121.1572 119.6324 119.2104 123.3711 116.3189 120.31 121.3327 118.8799 119.7873 120.6483 119.6459 119.7058 119.6131 120.484 119.9029 120.2499 120.0547 119.6954 122.6424 118.0611 119.2965 120.0955 120.9574 118.9471 118.5934 120.8362 120.5704 120.8529 120.3598 118.7873 120.148 121.3525 118.4995 120.0282 121.4992 118.4725 120.3767 120.4231 119.2002 119.5565 121.3961 119.0474 120.0421 119.9594 119.9985 120.0212 119.9892 119.9896 120.1545 119.9052 119.9403 120.129 119.9474 119.9235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 16 16 27 27 7 7 27 27 33 33 34 34 8 8 11 11 7 7 11 11 7 7 8 8 4 4 6 6 6 6 15 15 6 6 10 10 7 7 18 18 7 7 13 13 5 5 8 8 1 1 6 6 11 11 19 19 11 11 14 14 12 12 20 20 12 12 15 15 4 4 21 21 4 4 17 17 16 16 22 22 16 16 18 18 12 12 29 29 14 14 30 30 16 16 31 31 17 17 32 32 19 19 35 35 21 21 37 37 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 7 7 7 7 16 16 16 16 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 15 15 15 15 13 13 13 13 18 18 18 18 13 13 13 13 12 12 12 12 14 14 14 14 19 19 19 19 15 15 15 15 20 20 20 20 17 17 17 17 21 21 21 21 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 26 26 26 26 6 9 6 9 17 21 17 21 8 13 8 13 4 9 4 9 10 15 10 15 1 12 1 12 13 18 13 18 5 13 5 13 2 14 2 14 10 28 10 28 3 17 3 17 9 28 9 28 14 19 14 19 15 20 15 20 23 29 23 29 2 8 2 8 24 30 24 30 18 22 18 22 25 31 25 31 3 9 3 9 26 32 26 32 24 35 24 35 23 36 23 36 26 37 26 37 25 38 25 38 20 36 20 36 22 38 22 38 -179.9906 -0.0235 0.098 -179.9349 0.0328 -179.9668 179.9449 -0.0547 179.8791 -0.182 0.2153 -179.8458 179.9854 0.0185 -0.0146 -179.9815 -0.0048 -179.9864 179.9952 0.0136 -0.126 179.9777 179.874 -0.0223 -179.992 0.0097 -0.0236 179.9782 179.9319 -0.0047 -0.0859 179.9775 179.9782 0.0087 -0.0039 -179.9733 0.0143 -179.9748 -179.9874 0.0235 -179.9266 -0.006 0.0751 179.9957 -179.9409 0.0483 0.0 179.9893 -179.8907 0.1294 0.0083 -179.9717 0.0145 -179.994 179.9944 -0.0141 179.9989 -0.0066 0.0187 -179.9867 -179.9941 -0.0232 0.0144 179.9853 0.0001 -179.9973 179.9916 -0.0057 -0.0269 179.9956 179.9727 -0.0048 179.995 0.0016 -0.0046 -179.998 179.9354 0.0144 -0.087 179.992 0.0046 179.9898 -179.9724 0.0128 -0.0093 179.99 179.996 -0.0047 0.0094 -179.996 -179.9932 0.0014 0.0142 -179.9947 -179.9923 -0.0012 0.005 179.9921 -179.9805 0.0066 -0.0047 -179.9994 179.996 0.0013 -0.0144 179.9985 179.9945 0.0074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 16290 NPrTT= 85660 LenC2= 13654 LenP2D= 43594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.07D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00974 0.01020 0.01076 0.01216 0.01464 0.01488 0.01504 0.01572 0.01578 0.01648 0.01702 0.01736 0.01758 0.01780 0.01791 0.01849 0.01886 0.01917 0.01973 0.01989 0.02109 0.02111 0.02117 0.02119 0.02121 0.02126 0.02139 0.02151 0.02155 0.02162 0.02164 0.02165 0.02174 0.02182 0.05559 0.12726 0.15153 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16025 0.16030 0.16054 0.21730 0.22000 0.22126 0.22488 0.22625 0.23206 0.23698 0.24414 0.24526 0.24775 0.25000 0.25000 0.25000 0.25000 0.25023 0.25151 0.25623 0.29826 0.30894 0.31771 0.32749 0.33239 0.34604 0.35048 0.35138 0.35176 0.35183 0.35244 0.35253 0.35255 0.35263 0.35278 0.37119 0.37460 0.40270 0.40630 0.41543 0.41844 0.42016 0.42742 0.43420 0.43514 0.44693 0.45011 0.45389 0.45652 0.45690 0.45907 0.45926 0.46009 0.46044 0.46175 0.46302 0.46570 0.46736 0.49179 0.65477 0.74883 0.84773 0.87672 0.93414 RFO step: Lambda=-1.67820917D-06. 1 2 0.00088528 0.00000063 0.00000065 0.00000049 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 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 A69 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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.45387 2.44723 2.41434 2.61125 2.63543 1.98231 2.59556 1.92366 1.95422 2.71465 2.72044 2.78513 2.72389 2.73263 2.78117 2.63706 2.82491 2.69901 2.79866 2.69178 2.68113 2.07265 2.80639 2.67958 2.70483 2.68895 2.79086 2.68599 2.65903 2.06729 2.65965 2.06744 2.65251 2.07055 2.65075 2.06908 2.68365 2.06953 2.06960 2.69144 2.07020 2.06833 2.15429 1.97959 2.14931 2.09980 2.03625 2.14714 2.08885 2.08938 2.10496 2.10928 2.08067 2.09323 2.08962 2.10515 2.08841 2.08943 2.10821 2.08554 2.11911 2.08886 2.07522 2.12605 2.08476 2.07237 2.10586 2.08719 2.09014 2.13002 2.04552 2.10765 2.10796 2.08908 2.08615 2.12964 2.08346 2.07008 2.09981 2.08922 2.09416 2.10043 2.07961 2.10315 2.11456 2.14566 2.02296 2.09735 2.06205 2.12379 2.09802 2.06070 2.12446 2.08956 2.08665 2.10697 2.10805 2.04912 2.12601 2.09573 2.09468 2.09278 2.09606 2.09449 2.09264 2.10706 2.08542 2.09071 2.08793 2.10188 2.09338 3.14142 -0.00019 -0.00034 3.14123 0.00012 -3.14147 -3.14129 0.00031 -3.14158 0.00012 0.00039 -3.14111 3.14147 -0.00011 -0.00016 3.14144 0.00002 3.14153 -3.14154 -0.00003 -0.00100 -3.14124 3.14055 0.00031 -3.14147 -0.00002 0.00010 3.14156 -3.14141 0.00009 0.00026 -3.14143 -3.14099 -0.00023 0.00052 3.14129 0.00000 3.14145 -3.14146 0.00000 3.14104 0.00028 -0.00069 -3.14145 3.14140 -0.00005 -0.00009 -3.14154 -3.14062 0.00092 -0.00035 3.14119 0.00010 3.14157 -3.14144 0.00003 3.14159 0.00003 -0.00006 3.14157 3.14098 0.00019 -0.00050 -3.14128 0.00001 -3.14157 3.14149 -0.00010 0.00017 -3.14154 -3.14143 0.00005 3.14155 -0.00002 -0.00004 3.14158 -3.14109 -0.00035 0.00061 3.14136 -0.00002 -3.14157 3.14146 -0.00009 0.00004 -3.14157 -3.14159 -0.00001 -0.00003 3.14158 3.14155 -0.00002 0.00001 -3.14158 3.14157 -0.00001 -0.00001 -3.14158 3.14153 -0.00003 0.00001 3.14158 -3.14157 0.00000 0.00002 3.14158 -3.14158 -0.00002 0.00004 0.00003 0.00009 0.00005 0.00002 0.00003 0.00018 0.00002 0.00008 0.00026 0.00030 0.00023 0.00015 0.00031 0.00022 -0.00002 0.00009 0.00023 0.00012 0.00007 0.00002 0.00004 0.00019 0.00002 0.00011 0.00007 0.00012 0.00001 0.00012 0.00003 0.00014 0.00002 0.00010 0.00002 0.00014 0.00002 0.00006 0.00003 0.00003 0.00006 0.00003 0.00003 0.00002 0.00008 -0.00010 -0.00008 0.00014 -0.00007 -0.00002 -0.00002 0.00004 0.00010 -0.00009 -0.00001 -0.00002 -0.00003 0.00005 0.00003 0.00014 -0.00017 0.00023 -0.00015 -0.00008 0.00014 -0.00006 -0.00008 0.00007 -0.00009 0.00002 0.00010 -0.00007 -0.00004 0.00007 -0.00001 -0.00006 0.00002 0.00005 -0.00007 0.00004 -0.00004 0.00001 0.00003 0.00000 -0.00003 0.00004 0.00008 -0.00013 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00002 -0.00002 0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00005 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0.00007 -0.00003 -0.00012 -0.00014 0.00026 0.00000 0.00012 -0.00012 0.00012 -0.00011 0.00000 -0.00007 -0.00003 0.00010 -0.00005 0.00002 0.00003 0.00011 -0.00008 -0.00002 0.00002 -0.00002 0.00000 0.00005 -0.00012 0.00007 0.00002 -0.00005 0.00003 0.00011 0.00005 -0.00016 0.00017 0.00011 -0.00027 -0.00002 0.00004 -0.00002 0.00000 0.00004 -0.00004 -0.00007 0.00003 0.00004 -0.00004 0.00011 -0.00007 -0.00001 0.00006 -0.00005 0.00001 0.00004 -0.00005 0.00003 0.00003 -0.00005 0.00000 0.00001 -0.00001 0.00042 0.00029 0.00015 0.00003 -0.00030 -0.00040 -0.00001 -0.00011 0.00010 -0.00002 -0.00060 -0.00071 -0.00013 -0.00001 -0.00006 0.00006 0.00004 0.00010 -0.00003 0.00003 0.00015 -0.00004 0.00022 0.00004 0.00013 0.00036 0.00001 0.00024 -0.00019 -0.00007 -0.00024 -0.00013 -0.00049 -0.00008 -0.00043 -0.00002 -0.00004 0.00013 -0.00027 -0.00009 0.00146 -0.00094 0.00168 -0.00071 0.00018 0.00001 0.00007 -0.00010 -0.00023 -0.00017 -0.00005 0.00001 0.00000 0.00008 -0.00006 0.00002 -0.00005 -0.00005 0.00001 0.00001 0.00046 0.00006 0.00039 -0.00002 -0.00004 -0.00002 0.00004 0.00005 -0.00036 -0.00020 -0.00025 -0.00009 0.00016 0.00010 0.00006 0.00000 -0.00151 0.00093 -0.00167 0.00077 0.00007 -0.00003 0.00023 0.00013 -0.00002 -0.00001 -0.00003 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00003 0.00006 0.00004 -0.00001 -0.00004 0.00009 0.00006 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00003 -0.00024 -0.00022 0.00020 0.00005 0.00005 -0.00032 0.00022 0.00006 -0.00010 0.00041 0.00053 0.00063 0.00028 0.00049 0.00063 0.00001 0.00022 0.00048 0.00055 0.00006 0.00003 0.00012 0.00066 0.00002 0.00027 0.00014 0.00027 0.00002 0.00028 0.00007 0.00031 0.00007 0.00021 0.00007 0.00027 0.00007 0.00011 0.00009 0.00009 0.00011 0.00010 0.00008 0.00005 0.00080 -0.00085 -0.00036 0.00101 -0.00065 0.00002 -0.00033 0.00032 0.00037 -0.00035 -0.00003 0.00003 0.00008 -0.00012 -0.00005 0.00056 -0.00051 0.00067 -0.00035 -0.00032 0.00045 0.00010 -0.00055 0.00031 -0.00034 0.00003 0.00035 -0.00029 -0.00005 0.00029 -0.00003 -0.00026 0.00001 0.00044 -0.00046 0.00013 -0.00017 0.00004 0.00010 -0.00005 -0.00004 0.00017 0.00032 -0.00049 0.00007 -0.00003 -0.00004 0.00008 -0.00003 -0.00005 -0.00007 0.00016 -0.00009 0.00010 0.00005 -0.00015 -0.00008 -0.00004 0.00013 -0.00006 -0.00006 0.00012 0.00009 -0.00016 0.00007 -0.00011 -0.00006 0.00017 0.00050 0.00041 0.00043 0.00034 -0.00034 -0.00042 -0.00026 -0.00035 0.00001 -0.00017 -0.00078 -0.00096 0.00005 0.00013 0.00014 0.00022 0.00002 0.00015 -0.00007 0.00006 0.00104 -0.00043 0.00113 -0.00034 -0.00004 0.00026 -0.00013 0.00017 -0.00036 -0.00018 -0.00049 -0.00031 -0.00094 0.00022 -0.00082 0.00035 -0.00004 0.00022 -0.00033 -0.00007 0.00163 -0.00094 0.00193 -0.00064 0.00037 0.00010 0.00019 -0.00008 -0.00109 -0.00099 0.00034 0.00044 -0.00007 0.00009 -0.00017 -0.00001 -0.00004 -0.00007 0.00006 0.00002 0.00092 -0.00021 0.00076 -0.00037 -0.00004 -0.00003 0.00012 0.00013 -0.00042 -0.00020 -0.00034 -0.00012 0.00017 0.00010 0.00008 0.00001 -0.00161 0.00102 -0.00183 0.00079 0.00008 -0.00004 0.00030 0.00018 -0.00005 -0.00003 -0.00002 0.00001 0.00005 0.00002 0.00004 0.00001 -0.00001 -0.00003 0.00007 0.00004 0.00000 -0.00005 0.00012 0.00007 0.00000 0.00003 -0.00003 0.00000 -0.00004 0.00001 -0.00001 0.00004 2.45363 2.44701 2.41455 2.61129 2.63548 1.98199 2.59578 1.92371 1.95412 2.71506 2.72097 2.78576 2.72416 2.73312 2.78180 2.63708 2.82513 2.69950 2.79921 2.69184 2.68115 2.07278 2.80705 2.67959 2.70509 2.68909 2.79113 2.68601 2.65931 2.06736 2.65995 2.06750 2.65272 2.07062 2.65102 2.06915 2.68376 2.06962 2.06969 2.69155 2.07030 2.06841 2.15433 1.98039 2.14847 2.09944 2.03726 2.14648 2.08887 2.08904 2.10527 2.10965 2.08033 2.09321 2.08965 2.10524 2.08829 2.08938 2.10878 2.08502 2.11978 2.08851 2.07490 2.12650 2.08487 2.07181 2.10617 2.08685 2.09016 2.13036 2.04523 2.10759 2.10824 2.08905 2.08589 2.12965 2.08390 2.06963 2.09993 2.08905 2.09420 2.10052 2.07955 2.10311 2.11473 2.14598 2.02248 2.09741 2.06203 2.12375 2.09810 2.06068 2.12441 2.08950 2.08681 2.10688 2.10815 2.04918 2.12586 2.09565 2.09463 2.09290 2.09600 2.09443 2.09276 2.10715 2.08526 2.09078 2.08782 2.10181 2.09355 -3.14127 0.00022 0.00009 3.14158 -0.00022 3.14130 -3.14155 -0.00004 -3.14157 -0.00006 -0.00040 3.14111 3.14151 0.00002 -0.00003 -3.14152 0.00004 -3.14151 3.14158 0.00003 0.00004 3.14152 -3.14151 -0.00003 -3.14151 0.00024 -0.00002 -3.14145 3.14142 -0.00009 -0.00022 3.14145 3.14125 -0.00001 -0.00029 -3.14155 -0.00004 -3.14151 3.14140 -0.00008 -3.14051 -0.00066 0.00124 3.14109 -3.14142 0.00005 0.00009 3.14156 3.14148 -0.00007 0.00000 -3.14155 0.00003 -3.14153 3.14157 0.00002 3.14155 -0.00004 0.00000 -3.14159 -3.14129 -0.00002 0.00027 3.14153 -0.00002 3.14158 -3.14158 0.00003 -0.00026 3.14145 3.14142 -0.00007 -3.14147 0.00008 0.00004 3.14159 3.14048 0.00067 -0.00122 -3.14104 0.00005 3.14157 -3.14143 0.00009 -0.00001 3.14159 3.14158 0.00000 0.00001 -3.14158 3.14159 -0.00001 0.00000 3.14157 -3.14155 0.00003 -0.00001 3.14156 -3.14153 0.00004 0.00001 -3.14158 3.14159 0.00000 -0.00001 -3.14159 -3.14159 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000305 0.000067 0.004956 0.000885 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.677913e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 11 12 12 13 14 14 16 16 17 17 19 19 20 20 21 21 22 22 23 23 24 25 25 26 11 15 18 7 16 27 10 33 34 7 8 11 9 10 15 13 18 13 12 14 19 28 15 20 17 21 18 22 23 29 24 30 25 31 26 32 24 35 36 26 37 38 1.2985 1.295 1.2776 1.3818 1.3946 1.049 1.3735 1.018 1.0341 1.4365 1.4396 1.4738 1.4414 1.446 1.4717 1.3955 1.4949 1.4283 1.481 1.4244 1.4188 1.0968 1.4851 1.418 1.4313 1.4229 1.4769 1.4214 1.4071 1.094 1.4074 1.094 1.4036 1.0957 1.4027 1.0949 1.4201 1.0951 1.0952 1.4242 1.0955 1.0945 -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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 A69 7 7 16 10 10 33 7 7 8 4 4 6 6 6 10 7 7 13 5 5 8 1 1 6 11 11 14 9 9 10 12 12 15 2 2 8 4 4 17 16 16 18 3 3 9 12 12 23 14 14 24 16 16 25 17 17 26 19 19 24 20 20 23 21 21 26 22 22 25 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 16 27 27 33 34 34 8 11 11 6 9 9 10 15 15 13 18 18 8 13 13 6 12 12 14 19 19 10 28 28 15 20 20 8 14 14 17 21 21 18 22 22 9 17 17 23 29 29 24 30 30 25 31 31 26 32 32 24 35 35 23 36 36 26 37 37 25 38 38 123.4315 113.4219 123.1465 120.3097 116.6685 123.0218 119.6824 119.7125 120.6051 120.8529 119.2137 119.9334 119.7265 120.6164 119.6571 119.7157 120.7918 119.4925 121.4161 119.6828 118.9011 121.8139 119.4482 118.7378 120.6566 119.5872 119.7561 122.0409 117.1998 120.7593 120.777 119.6956 119.5275 122.0194 119.3734 118.6071 120.3101 119.7034 119.9865 120.3455 119.1529 120.5016 121.1554 122.9373 115.9073 120.1691 118.1469 121.684 120.2075 118.0697 121.7229 119.7232 119.5563 120.7205 120.7823 117.4062 121.8115 120.0764 120.0162 119.9074 120.0953 120.0053 119.8994 120.7257 119.4856 119.7887 119.6295 120.4286 119.9419 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 16 16 27 27 7 7 27 27 33 33 34 34 8 8 11 11 7 7 11 11 7 7 8 8 4 4 6 6 6 6 15 15 6 6 10 10 7 7 18 18 7 7 13 13 5 5 8 8 1 1 6 6 11 11 19 19 11 11 14 14 12 12 20 20 12 12 15 15 4 4 21 21 4 4 17 17 16 16 22 22 16 16 18 18 12 12 29 29 14 14 30 30 16 16 31 31 17 17 32 32 19 19 35 35 21 21 37 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 7 7 7 7 16 16 16 16 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 15 15 15 15 13 13 13 13 18 18 18 18 13 13 13 13 12 12 12 12 14 14 14 14 19 19 19 19 15 15 15 15 20 20 20 20 17 17 17 17 21 21 21 21 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 26 26 26 6 9 6 9 17 21 17 21 8 13 8 13 4 9 4 9 10 15 10 15 1 12 1 12 13 18 13 18 5 13 5 13 2 14 2 14 10 28 10 28 3 17 3 17 9 28 9 28 14 19 14 19 15 20 15 20 23 29 23 29 2 8 2 8 24 30 24 30 18 22 18 22 25 31 25 31 3 9 3 9 26 32 26 32 24 35 24 35 23 36 23 36 26 37 26 37 25 38 25 38 20 36 20 36 22 38 22 -180.0102 -0.0111 -0.0197 179.9795 0.0069 180.0071 -179.9827 0.0175 -179.9991 0.0067 0.0221 180.0279 179.9928 -0.0063 -0.0094 -180.0085 0.0009 -180.0037 180.0031 -0.0014 -0.0575 180.0201 -180.0597 0.0178 -179.9932 -0.0011 0.0059 -180.0019 180.0106 0.0049 0.0151 180.0094 180.0344 -0.013 0.0299 -180.0176 0.0 -180.008 180.0078 -0.0002 -180.0318 0.0159 -0.0397 180.0081 -180.011 -0.0028 -0.0054 180.0028 180.0558 0.0527 -0.0199 -180.0229 0.0055 -180.0012 180.0086 0.0018 179.9997 0.0018 -0.0033 -180.0012 -180.0351 0.011 -0.0284 180.0177 0.0008 180.0011 -180.0058 -0.0055 0.0095 180.0032 180.0093 0.0029 -180.0027 -0.0012 -0.0024 179.999 180.0287 -0.02 0.0351 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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 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 0 328.2362999999998 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13238 0.85930 0.96310 0.85748 1.28571 1.14318 0.99187 0.38822 0.24840 0.36708 1.13239 0.85929 0.96370 0.85596 1.27372 1.15936 0.98758 0.37459 0.26382 0.36623 1.13243 0.85926 0.96868 0.84782 1.27945 1.14293 0.98541 0.38945 0.25803 0.35046 1.15906 0.83114 0.81780 0.77146 0.97706 1.01236 1.14881 0.11348 0.19307 0.44997 1.15908 0.83131 0.81785 0.76959 1.02360 0.94025 1.17611 0.24960 0.18568 0.54176 1.17421 0.81366 0.74123 0.47908 0.91134 0.92011 0.82191 -0.11764 -0.18472 0.24093 1.17428 0.81371 0.75732 0.34561 0.92445 0.87328 0.80689 -0.08096 0.12345 0.18228 1.17418 0.81367 0.74335 0.48376 0.91547 0.92432 0.82718 -0.09634 -0.14983 0.23839 1.17426 0.81369 0.75059 0.46074 0.92520 0.92515 0.79320 -0.12868 -0.15886 0.24002 1.17435 0.81376 0.76205 0.36494 0.93927 0.87181 0.77893 -0.08579 -0.18576 0.17813 1.17445 0.81354 0.78445 0.35535 0.93656 0.88540 0.71074 0.17494 0.16648 0.17214 1.17428 0.81365 0.75366 0.45354 0.91675 0.94209 0.78428 -0.13251 -0.19630 0.22254 1.17427 0.81389 0.74724 0.61422 0.92846 0.96253 0.75985 0.21488 0.32725 0.21557 1.17428 0.81363 0.75500 0.45944 0.93676 0.92605 0.78024 -0.08971 -0.23748 0.22188 1.17443 0.81356 0.78435 0.33509 0.92968 0.89783 0.71522 0.23608 0.08330 0.17058 1.17431 0.81379 0.76447 0.29783 0.83506 0.97267 0.79858 0.03241 -0.13311 0.18807 1.17424 0.81375 0.75050 0.43817 0.93264 0.90624 0.81758 -0.07116 -0.17456 0.24285 1.17444 0.81360 0.78146 0.33961 0.92182 0.89761 0.71830 0.07094 0.07183 0.17638 1.17435 0.81394 0.75511 0.54896 0.93678 0.95754 0.73484 0.06749 0.18764 0.21425 1.17435 0.81393 0.75541 0.54560 0.93174 0.96297 0.73486 0.08919 0.15968 0.21307 1.17428 0.81405 0.74639 0.53280 0.93160 0.92739 0.79439 0.08190 0.15279 0.25209 1.17435 0.81397 0.75527 0.54936 0.93135 0.96262 0.73342 0.09404 0.13300 0.21110 1.17438 0.81407 0.75715 0.52513 0.93406 0.94650 0.74274 0.01259 0.09201 0.23512 1.17439 0.81407 0.75741 0.52640 0.95535 0.92638 0.74110 0.15951 -0.05802 0.23502 1.17440 0.81408 0.75864 0.52663 0.92642 0.94863 0.74272 0.00428 0.08799 0.23266 1.17435 0.81411 0.75175 0.53110 0.94907 0.91789 0.76843 0.16258 -0.05560 0.24626 0.48032 0.15029 0.51104 0.20131 0.51465 0.19454 0.51421 0.19415 0.51832 0.23503 0.51411 0.20474 0.49928 0.18741 0.47688 0.14761 0.51960 0.23634 0.51960 0.23622 0.51925 0.24245 0.51970 0.24085 -1.7082 -1.9539 0.0055 2.5953 -130.4268 -134.4262 -152.5904 -6.4761 -0.0327 0.0103 8.7210 4.7216 -13.4426 -6.4761 -0.0327 0.0103 -43.2494 28.4726 -0.0140 -21.3417 -120.6408 0.0035 -2.4583 5.0190 0.1055 -0.0397 -8718.3981 -2586.2377 -159.8911 -1.6235 -0.4038 -102.1223 0.3367 0.0544 0.0416 -2116.9150 -1869.0572 -580.7573 -0.0816 -0.3872 13.6825 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 0 328.2362999999998 AuxInfo=1/0/N:24,23,26,25,20,19,22,21,13,14,12,17,9,10,16,8,6,7,18,15,11,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1/rA:38O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s4s6;s6;s7;s5s8;s1s6;s11;s9s10;s12;s2s8s14;s4;s16;s3s9s17;s12;s14;s16;s17;s19;s20s23;s21;s22s25;s4;s13;s19;s20;s21;s22;s5;s5;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.532358 0.000000 6.513073 7.148094 0.000000 2.572557 6.142250 4.159581 0.000000 6.151013 2.594926 5.094347 5.622466 0.000000 2.424074 3.717812 4.907783 2.451327 3.760047 0.000000 2.874000 4.907417 3.716189 1.381813 4.241180 1.436531 0.000000 3.721136 2.421601 5.132491 3.755960 2.459300 1.439594 2.486802 0.000000 4.314388 5.135738 2.417264 2.435434 3.709666 2.491541 1.441419 2.868664 0.000000 4.918832 2.878250 4.273716 4.249564 1.373513 2.495588 2.868000 1.446045 2.470230 0.000000 1.298533 4.234219 6.213931 2.877203 4.989544 1.473828 2.516855 2.530811 3.837641 3.849996 0.000000 2.402178 3.694765 7.450199 4.356988 5.211516 2.542520 3.857610 2.919419 5.034010 4.365452 1.480988 0.000000 5.119032 4.304278 2.845462 3.705300 2.422673 2.850158 2.453402 2.475338 1.395474 1.428256 4.323870 5.211591 0.000000 3.694489 2.401916 7.598008 5.195021 4.375765 2.916680 4.353194 2.542524 5.228133 3.867276 2.524602 1.424427 5.017725 0.000000 4.237827 1.295021 6.572153 4.980123 2.892184 2.529128 3.838758 1.471734 4.340277 2.522526 2.939483 2.529689 3.821394 1.485078 0.000000 3.833500 7.351678 3.701830 1.394607 6.471530 3.752344 2.444945 4.931695 2.855224 5.136036 4.268982 5.749646 4.250422 6.571455 6.254542 0.000000 5.023583 7.569573 2.421831 2.451219 6.203169 4.315853 2.879450 5.193241 2.518923 4.989067 5.194545 6.637677 3.802640 7.232286 6.633039 1.431332 0.000000 5.271686 6.597970 1.277616 2.882156 4.918239 3.865613 2.553130 4.363426 1.494881 3.828395 5.069890 6.383032 2.497198 6.692412 5.834916 2.523043 1.476860 0.000000 2.821801 4.860945 8.704839 5.239226 6.602526 3.838485 5.022287 4.338196 6.306614 5.784235 2.506239 1.418792 6.596802 2.459271 3.825141 6.586456 7.644600 7.575390 0.000000 4.859724 2.821084 8.954921 6.584425 5.259646 4.334633 5.771155 3.837178 6.612733 5.030056 3.819010 2.457807 6.290622 1.417971 2.508335 7.968782 8.650248 8.088396 2.831038 0.000000 4.299575 8.577070 4.891294 2.436448 7.865071 4.884618 3.727363 6.180116 4.277668 6.515298 5.070429 6.521396 5.672501 7.530198 7.413610 1.422932 2.471701 3.824814 7.119919 8.880431 0.000000 6.274947 8.950096 2.896971 3.738258 7.429712 5.735644 4.299681 6.595047 3.838236 6.289572 6.564254 8.023095 5.007039 8.651436 8.043683 2.459903 1.421366 2.516408 8.976154 10.069289 2.834928 0.000000 4.228572 5.073365 9.899508 6.610164 7.208155 4.991899 6.281006 5.193725 7.483383 6.607505 3.799382 2.449381 7.598546 2.832962 4.317984 7.971701 8.987243 8.821568 1.407097 2.449914 8.527014 10.339012 0.000000 5.072750 4.228206 10.010759 7.188337 6.630709 5.191588 6.595838 4.991944 7.614750 6.290258 4.312765 2.831820 7.467132 2.449424 3.802731 8.581394 9.433463 9.047129 2.449397 1.407426 9.318784 10.832281 1.420126 0.000000 5.702931 9.793030 5.120032 3.715124 8.837841 6.155671 4.888498 7.374618 5.142421 7.532259 6.451957 7.912207 6.515677 8.883350 8.676556 2.444489 2.834325 4.311185 8.522635 10.249326 1.403649 2.443665 9.929715 10.717195 0.000000 6.564899 9.966500 4.298613 4.231462 8.653934 6.521417 5.126987 7.560445 4.973370 7.442842 7.103112 8.584098 6.243492 9.389140 8.961231 2.836863 2.455330 3.805767 9.367804 10.793928 2.457955 1.402719 10.765623 11.415850 1.424246 0.000000 1.688257 6.227776 5.205872 1.048995 6.136741 2.549900 2.040137 3.982102 3.345554 4.778107 2.386675 3.824945 4.491981 4.886594 4.978929 2.155257 3.421684 3.929046 4.486851 6.205542 2.697078 4.610181 5.888069 6.624737 4.092607 4.882416 0.000000 6.186270 4.992401 2.469318 4.566415 2.681111 3.946545 3.432233 3.478934 2.132965 2.201187 5.420053 6.287926 1.096802 6.007853 4.718719 4.864706 4.113352 2.652825 7.681517 7.221977 6.273537 5.102165 8.652401 8.451515 6.935522 6.442417 5.440414 0.000000 2.460934 5.815684 8.822000 5.028744 7.329904 4.150711 5.107383 4.945995 6.492572 6.371135 2.685614 2.161963 6.996477 3.438668 4.689531 6.286467 7.479449 7.622989 1.093962 3.924689 6.612599 8.734337 2.189445 3.452419 7.997257 8.967298 4.132122 8.093228 0.000000 5.814039 2.458543 9.254749 7.312860 5.048617 4.941054 6.356853 4.147316 7.011403 5.111895 4.682922 3.437030 6.477074 2.160439 2.684643 8.670622 9.218676 8.505803 3.924760 1.094040 9.677465 10.638904 3.453167 2.190214 11.018434 11.461822 7.045997 7.304516 5.018168 0.000000 3.832055 8.675455 5.848914 2.666988 8.286628 4.962471 4.048337 6.355517 4.893610 6.914702 4.822090 6.191576 6.259600 7.343567 7.445333 2.182521 3.461858 4.703020 6.587469 8.624379 1.095687 3.930607 7.983448 8.903814 2.177635 3.454629 2.480738 6.983253 5.949796 9.503671 0.000000 7.174280 9.289684 2.551139 4.604258 7.508996 6.350454 4.928596 7.027696 4.168945 6.502781 7.331201 8.755391 5.124454 9.252759 8.498015 3.437376 2.156804 2.691770 9.796168 10.665927 3.929394 1.094912 11.129427 11.523513 3.450521 2.187609 5.546905 4.982019 9.632801 11.150376 5.025000 0.000000 6.995969 3.528643 4.902981 6.177951 1.017955 4.575237 4.821384 3.382174 4.010804 2.081830 5.889751 6.204346 2.619655 5.393719 3.910022 6.859592 6.382724 4.987611 7.603639 6.255000 8.278428 7.490237 8.226053 7.634913 9.131852 8.790642 6.807711 2.439019 8.304276 5.985625 8.807444 7.420176 0.000000 6.298122 1.768009 6.092970 6.178069 1.034129 4.039243 4.809934 2.609878 4.522875 2.056935 5.049894 4.970431 3.341212 3.910664 2.467078 7.163437 7.041162 5.828855 6.291944 4.569237 8.519059 8.320311 6.711466 5.971384 9.576992 9.496140 6.550481 3.707261 7.131120 4.205326 8.837137 8.463309 1.803609 0.000000 4.884026 6.144057 10.859021 7.382568 8.303244 5.965708 7.191265 6.262397 8.451112 7.685649 4.677397 3.442109 8.640092 3.928103 5.413104 8.705293 9.804936 9.743705 2.172788 3.440202 9.125298 11.120203 1.095149 2.183346 10.516402 11.445941 6.571886 9.704541 2.529585 4.360111 8.479372 11.959342 9.321125 7.799923 0.000000 6.143612 4.883043 11.038054 8.283473 7.403333 6.260019 7.673777 5.965149 8.656288 7.199477 5.407930 3.927000 8.435079 3.441892 4.679835 9.676579 10.520389 10.103030 3.439710 2.172999 10.405145 11.922001 2.183291 1.095187 11.804975 12.510988 7.713384 9.386265 4.359301 2.530428 9.969679 12.602369 8.384470 6.651027 2.512092 0.000000 6.299211 10.731581 6.194972 4.597466 9.886770 7.047732 5.852543 8.325481 6.207068 8.565448 7.185290 8.609304 7.588751 9.672032 9.576859 3.436133 3.929824 5.406684 9.081841 11.004029 2.164275 3.434424 10.481260 11.367657 1.095503 2.186068 4.798616 8.028831 8.450494 11.825498 2.502620 4.358908 10.207549 10.598927 10.979793 12.442508 0.000000 7.637387 11.007930 4.969930 5.325921 9.593172 7.604598 6.200637 8.612820 5.957004 8.424304 8.196720 9.677697 7.171405 10.479895 10.027099 3.931339 3.448637 4.687428 10.447272 11.886116 3.444989 2.172723 11.847546 12.509335 2.186904 1.094513 5.960422 7.265408 10.021967 12.545651 4.354058 2.534243 9.662133 10.467623 12.512579 13.604425 2.514791 0.000000 0.4164559 0.1324439 0.1004865 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= 270 270 270 270 271 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 16290 NPrTT= 85660 LenC2= 13651 LenP2D= 43478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.13D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 270 270 270 270 271 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1140.83261056156 -1140.83955452350 -0.006943961937 -1140.37762025184 0.461934271659 -1141.03599797146 -0.658377719615 -1141.05151613879 -0.015518167329 -1141.14539099727 -0.093874858486 -1141.20663720396 -0.061246206689 -1141.21516578306 -0.008528579094 -1141.21671172907 -0.001545946017 -1141.21708819809 -0.000376469015 -1141.21714739823 -0.000059200144 -1141.21715965012 -0.000012251893 -1141.21716228320 -0.000002633072 -1141.21702597460 0.000136308598 -1141.21702643576 -0.000000461162 -1141.21702554335 0.000000892407 -1141.21702673611 -0.000001192760 -1141.21702680795 -0.000000071841 -1141.21702681144 -0.000000003487 -1141.21702681157 -0.000000000124 -1141.21702681164 -0.000000000070 -1141.21702681166 -0.000000000021 -1141.21702681 22 1.137303626441e+03 -6.908751817593e+03 2.506304362967e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769675. IVT= 264570 IEndB= 264570 NGot= 4160749568 MDV= 3341554314 LenX= 3341554314 LenY= 3341473217 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.72050877e-01 -7.68739005e-01 2.15138125e-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 8 8 8 7 7 6 6 6 6 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 0.044647957 -0.074297825 -0.000047111 -0.041408316 0.073509509 0.000016361 0.033042425 0.067669842 0.000022274 0.004442522 0.012439305 -0.000042565 0.015312361 -0.017982605 0.000113541 -0.010184992 -0.019261237 0.000061256 0.009832147 -0.026551340 0.000044389 -0.024612982 -0.001633378 0.000022947 0.016142457 0.007459131 -0.000055860 -0.021158695 0.057999536 -0.000128303 -0.021775235 0.059916712 -0.000112643 0.007518001 -0.005445903 0.000104725 0.016676697 -0.008725275 0.000013212 -0.000845432 0.006945476 -0.000031463 0.033691749 -0.055454136 0.000035059 -0.014601251 0.001051333 0.000004304 -0.015443954 0.020452641 -0.000071205 -0.017531351 -0.046610661 0.000106893 -0.000879352 -0.013161182 -0.000013177 -0.011600763 0.004823561 -0.000003670 -0.000706888 -0.018012578 -0.000012137 0.011890813 -0.001696892 -0.000003894 0.000862531 -0.013075503 -0.000003937 -0.011104983 0.006734035 0.000012077 -0.005843441 -0.011564769 0.000016071 0.014532636 0.009166652 -0.000001823 -0.015557472 -0.009849767 -0.000003174 0.006793419 0.001515949 0.000008982 0.007321557 -0.001314412 -0.000006178 0.003017516 0.007092651 -0.000004539 -0.004374937 -0.005069002 -0.000003214 -0.002777846 0.007589868 0.000009827 0.006581764 0.002344104 -0.000018202 -0.011195002 -0.006110074 -0.000034891 -0.002715397 -0.005612909 0.000005206 -0.006194193 0.000468585 0.000002209 0.002097218 -0.005832537 -0.000004453 0.006108710 0.000083095 0.000003105 0.074297825 0.019135831 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1141.24841779894 -1141.24852345071 -0.000105651774 -1141.24849079372 0.000032656993 -1141.24852369401 -0.000032900294 -1141.24852521833 -0.000001524318 -1141.24852555890 -0.000000340574 -1141.24852558058 -0.000000021673 -1141.24852558123 -0.000000000652 -1141.24852558137 -0.000000000137 -1141.24852558143 -0.000000000065 -1141.24852558141 0.000000000025 -1141.24852558 11 1.135759676544e+03 -6.869875947849e+03 2.487721327553e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769675. IVT= 264570 IEndB= 264570 NGot= 4160749568 MDV= 3341554314 LenX= 3341554314 LenY= 3341473217 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= 40470 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.767043 -18.763216 -18.745373 -14.052376 -14.024705 -10.001365 -9.997797 -9.988273 -9.983585 -9.982366 -9.973598 -9.945107 -9.942579 -9.941910 -9.936978 -9.936430 -9.933743 -9.929236 -9.928908 -9.927302 -9.927111 -9.924826 -9.924442 -9.924183 -9.919022 -9.917618 -0.958352 -0.952730 -0.939541 -0.906818 -0.866247 -0.808740 -0.798147 -0.781471 -0.747096 -0.715482 -0.709965 -0.702793 -0.698202 -0.674529 -0.640636 -0.613827 -0.602741 -0.588301 -0.568582 -0.564193 -0.537379 -0.532755 -0.521676 -0.505793 -0.491801 -0.479411 -0.465592 -0.455950 -0.445506 -0.434469 -0.427737 -0.419994 -0.417567 -0.406399 -0.401519 -0.397463 -0.395257 -0.392653 -0.386348 -0.379655 -0.374573 -0.367336 -0.362897 -0.353570 -0.349094 -0.343774 -0.333647 -0.330182 -0.324096 -0.322109 -0.318752 -0.317104 -0.277986 -0.254846 -0.248985 -0.245596 -0.240888 -0.229720 -0.224714 -0.220816 -0.205546 -0.186081 -0.146684 -0.097558 -0.089367 -0.058199 -0.052992 -0.031013 -0.015683 0.006683 0.026533 0.059649 0.081143 0.088208 0.091810 0.094247 0.111420 0.117388 0.117957 0.120899 0.121644 0.128780 0.138602 0.147243 0.148997 0.151834 0.158470 0.162596 0.177520 0.181548 0.188811 0.191880 0.194156 0.200466 0.207707 0.210181 0.221609 0.222355 0.231003 0.231201 0.242669 0.248982 0.251203 0.255872 0.261697 0.263416 0.267929 0.271759 0.278129 0.282429 0.285176 0.285744 0.293666 0.299677 0.309922 0.311582 0.312891 0.319444 0.326695 0.332325 0.336565 0.340043 0.343218 0.344979 0.345063 0.348320 0.358777 0.362012 0.362456 0.364743 0.369791 0.374540 0.380538 0.386417 0.389155 0.392278 0.394141 0.395579 0.403153 0.406359 0.411531 0.418543 0.431986 0.434581 0.445520 0.462254 0.471779 0.472572 0.475337 0.478618 0.479688 0.491926 0.502614 0.504364 0.513907 0.515071 0.524433 0.531538 0.539826 0.549087 0.561209 0.574714 0.578043 0.597160 0.604731 0.608758 0.610885 0.619148 0.630393 0.631888 0.649240 0.659847 0.666441 0.667204 0.677444 0.697095 0.708847 0.724101 0.748642 0.765939 0.783045 0.790221 0.812316 0.821103 0.827394 0.848940 0.865560 0.868862 0.883246 0.887753 0.903060 0.912585 0.924085 0.938692 0.951765 0.957337 0.978894 0.979707 0.986719 0.999393 1.013645 1.037546 1.040535 1.052422 1.056166 1.062865 1.090783 1.099625 1.125134 1.135990 1.144126 1.151550 1.166172 1.170103 1.188104 1.203024 1.224882 1.231169 1.254969 1.260549 1.289120 1.300236 1.330009 1.349375 1.380696 1.421734 1.465308 1.478405 1.537202 1.660074 1.689890 1.736552 22.217189 22.399842 22.438107 22.496068 22.517516 22.559494 22.564708 22.579512 22.582606 22.608411 22.642428 22.657883 22.666703 22.698846 22.712715 22.716095 22.730424 22.754678 22.770082 22.778658 22.803487 31.483260 31.530501 41.532422 41.560240 41.564503 29.117280 29.117378 29.117533 22.043130 22.045327 15.954234 15.954285 15.954260 15.954912 15.952961 15.954145 15.951858 15.952170 15.951367 15.951609 15.951856 15.952336 15.955319 15.955679 15.955662 15.952019 15.953751 15.954272 15.953803 15.954095 15.955675 2.475534 2.537738 2.546347 1.980140 1.898076 1.592432 1.548233 1.629565 1.658718 1.641914 1.710088 1.684766 1.685164 1.757251 1.729266 1.584737 1.592878 1.607886 1.546733 1.661125 1.546345 1.606830 1.255220 1.544633 1.337623 1.546988 1.528515 1.621461 1.580979 1.486617 1.385237 1.493087 1.037222 1.545606 1.538214 1.307992 1.266769 1.121863 1.630035 2.283738 1.787575 1.288963 1.911028 1.197131 1.787149 1.462033 1.535467 1.617212 1.238613 1.351499 1.571608 1.614781 1.395092 1.604018 1.258632 1.298240 1.371678 2.410101 1.493268 2.414686 2.364248 1.706333 1.832875 1.708203 1.620987 1.503827 1.536487 1.703198 1.727902 1.934000 1.822444 1.336455 1.843899 1.564988 1.445846 1.390261 1.479771 1.671873 2.031770 1.216644 1.225425 1.317858 1.516590 2.195948 1.459083 1.445898 1.684559 1.623410 1.456378 1.258431 1.917738 1.973391 1.239678 1.479164 1.602564 1.313150 1.773594 1.402260 1.249012 1.775555 1.613648 1.258778 1.401832 1.706470 1.849655 1.475368 1.289641 1.607617 1.885891 1.320502 1.326876 2.232204 1.888791 2.164487 1.323794 2.075606 1.377816 2.185163 1.379921 1.984600 1.397156 2.334007 1.880136 1.829514 1.403759 1.848427 1.688475 2.135853 1.499738 1.517598 1.765811 1.689173 1.846132 2.296450 1.498869 2.173974 2.317583 1.496465 1.985688 1.528790 2.117559 2.186272 1.511418 2.200621 2.600382 2.612352 2.641430 1.513881 2.751711 2.291607 1.609654 2.515516 2.329521 1.573919 2.516235 1.540759 2.170074 1.886406 1.895473 2.311167 2.784034 2.107446 1.649717 2.159691 2.351188 2.976556 2.944961 1.804789 3.010086 2.678048 2.906247 2.779900 2.884438 2.001732 2.669369 2.615463 2.777835 2.423300 2.676865 2.490349 2.299014 2.350417 2.558087 2.524825 2.725994 2.480036 2.507336 2.712969 2.597450 2.604932 2.860009 2.602007 2.695504 2.697763 2.820153 2.778253 2.894117 2.802474 2.812516 2.843072 2.703022 2.877407 2.899660 2.852930 2.768293 2.930356 2.924918 2.823093 3.012649 2.634242 2.928096 2.736298 2.910644 3.007531 3.066418 2.805666 3.079803 2.896385 3.085592 2.940275 3.044434 2.851658 2.916403 2.865507 3.118965 3.493659 2.923415 2.956340 3.906042 5.178915 5.194448 5.283030 57.416079 57.408582 57.410044 57.415948 57.412829 57.403227 57.402109 57.411167 57.413952 57.411126 57.408747 57.401291 57.399779 57.401091 57.395895 57.395189 57.394542 57.395850 57.382341 57.383842 57.384697 80.072082 80.070155 105.845047 105.843378 105.840318 1.135759676544D+03 PT4299.200S 2017-05-30T20:24:32.000+02:00 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 O O O N N C C C C 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 -0.236724 -0.236628 -0.213913 -0.474203 -0.694838 0.199912 0.079706 0.125851 0.204688 0.388313 -0.174058 0.268028 -0.758179 0.259910 -0.140108 0.255933 0.169761 0.034010 -0.390888 -0.380788 -0.407683 -0.358494 -0.233734 -0.231596 -0.216453 -0.259937 0.369390 0.287650 0.290817 0.291648 0.246645 0.281150 0.313311 0.375508 0.244059 0.244186 0.238305 0.239445 0.00000 -10.00137 -9.99780 -9.98827 -9.98358 -9.98237 -9.97360 -9.94511 -9.94258 -9.94191 -9.93698 -9.93643 -9.93374 -9.92924 -9.92891 -9.92730 -9.92711 -9.92483 -9.92444 -9.92418 -9.91902 -9.91762 -0.95835 -0.95273 -0.93954 -0.90682 -0.86625 -0.80874 -0.79815 -0.78147 -0.74710 -0.71548 -0.70996 -0.70279 -0.69820 -0.67453 -0.64064 -0.61383 -0.60274 -0.58830 -0.56858 -0.56419 -0.53738 -0.53275 -0.52168 -0.50579 -0.49180 -0.47941 -0.46559 -0.45595 -0.44551 -0.43447 -0.42774 -0.41999 -0.41757 -0.40640 -0.40152 -0.39746 -0.39526 -0.39265 -0.38635 -0.37965 -0.37457 -0.36734 -0.36290 -0.35357 -0.34909 -0.34377 -0.33365 -0.33018 -0.32410 -0.32211 -0.31875 -0.31710 -0.27799 -0.25485 -0.24898 -0.24560 -0.24089 -0.22972 -0.22471 -0.22082 -0.20555 -0.18608 -0.14668 -0.09756 -0.08937 -0.05820 -0.05299 -0.03101 -0.01568 0.00668 0.02653 0.05965 0.08114 0.08821 0.09181 0.09425 0.11142 0.11739 0.11796 0.12090 0.12164 0.12878 0.13860 0.14724 0.14900 0.15183 0.15847 0.16260 0.17752 0.18155 0.18881 0.19188 0.19416 0.20047 0.20771 0.21018 0.22161 0.22236 0.23100 0.23120 0.24267 0.24898 0.25120 0.25587 0.26170 0.26342 0.26793 0.27176 0.27813 0.28243 0.28518 0.28574 0.29367 0.29968 0.30992 0.31158 0.31289 0.31944 0.32670 0.33233 0.33657 0.34004 0.34322 0.34498 0.34506 0.34832 0.35878 0.36201 0.36246 0.36474 0.36979 0.37454 0.38054 0.38642 0.38915 0.39228 0.39414 0.39558 0.40315 0.40636 0.41153 0.41854 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0.78589 0.07542 0.14711 0.25128 1.17439 0.81399 0.75563 0.56377 0.92161 0.95884 0.72621 0.09958 0.12196 0.21385 1.17442 0.81410 0.75665 0.54122 0.92465 0.93732 0.73829 0.01109 0.09322 0.23932 1.17443 0.81411 0.75693 0.54236 0.94810 0.91447 0.73678 0.15364 -0.05169 0.23914 1.17444 0.81410 0.75869 0.54492 0.92019 0.93982 0.73456 -0.00430 0.08811 0.23647 1.17439 0.81414 0.75139 0.54763 0.94258 0.90669 0.76354 0.15500 -0.04083 0.24842 0.45380 0.15894 0.50619 0.20985 0.51031 0.19654 0.50990 0.19625 0.51349 0.23660 0.51003 0.21151 0.49368 0.18805 0.45931 0.15256 0.51509 0.24563 0.51506 0.24557 0.51501 0.25140 0.51505 0.24874 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 O O O N N C C C C 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 -0.308226 -0.293135 -0.245574 -0.463008 -0.671472 0.192114 0.065416 0.121634 0.262351 0.340927 -0.159860 0.291692 -0.713785 0.278435 -0.148744 0.235294 0.182791 0.029427 -0.388285 -0.383218 -0.387890 -0.349831 -0.230280 -0.228256 -0.206998 -0.262949 0.387263 0.283956 0.293150 0.293849 0.249903 0.278463 0.318269 0.388135 0.239279 0.239366 0.233585 0.236213 0.00000 -5.36612111e-01 -7.28347915e-01 1.87109052e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3639 -1.8513 0.0048 2.2995 -132.6839 -134.4112 -153.8460 -6.9299 0.0003 0.0046 7.6298 5.9025 -13.5323 -6.9299 0.0003 0.0046 -37.0350 27.6883 -0.0537 -23.0600 -138.6042 -0.0219 -2.2418 4.1406 0.0289 -0.0104 -8727.1378 -2686.1203 -162.4885 -15.2665 0.2100 -116.3414 0.0820 0.2663 -0.0030 -2159.5903 -1874.1590 -605.3298 0.1492 0.1029 10.7804 0 -1141.2485256 4.897E-9 7.437E-5 5.6725944,4.3883697,-10.0609641,-5.1521948,0.0002145,0.0033935 C01 [X(C21H12N2O3)] -0.5366121 -0.7283479 0.0018711 @ -0.000048975 -0.000078431 0.000089464 -0.000004418 0.000032898 0.000056991 0.000029037 0.000088378 0.000041457 -0.000006275 0.000068704 0.000023161 0.000034196 0.000061229 0.000016630 -0.000105581 0.000017325 0.000048106 0.000059324 -0.000113177 0.000002731 0.000014471 -0.000040811 0.000029627 0.000032318 -0.000065910 0.000030591 -0.000129907 0.000158339 0.000004424 0.000147482 -0.000243242 -0.000157173 -0.000108729 0.000029471 0.000035766 0.000215364 -0.000065004 0.000002039 -0.000025176 -0.000153706 0.000016950 -0.000198927 0.000180417 -0.000086949 -0.000047133 -0.000031812 0.000007526 0.000031872 -0.000064942 0.000032043 0.000074722 0.000236930 -0.000108570 0.000129026 0.000009142 0.000007493 0.000077103 0.000102182 0.000002465 -0.000098343 -0.000064113 -0.000001179 -0.000106658 0.000112722 0.000002241 -0.000083027 -0.000045148 -0.000002775 -0.000076848 -0.000065418 -0.000001116 0.000048215 0.000017370 -0.000000399 0.000101822 -0.000086055 -0.000001071 0.000057364 -0.000070859 -0.000047856 0.000031557 0.000026606 -0.000003534 0.000010969 -0.000024834 -0.000001683 -0.000013212 0.000013698 -0.000001553 0.000001546 -0.000026453 -0.000000556 0.000028820 0.000011765 -0.000001420 0.000016141 0.000016829 0.000001186 -0.000086444 0.000103280 -0.000035358 -0.000006667 -0.000033636 -0.000000080 -0.000030651 0.000005501 0.000000560 0.000005649 -0.000035446 0.000000298 0.000029974 0.000016213 -0.000000475 328.2362999999998 AuxInfo=1/0/N:24,23,26,25,20,19,22,21,13,14,12,17,9,10,16,8,6,7,18,15,11,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1/rA:38O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s4s6;s6;s7;s5s8;s1s6;s11;s9s10;s12;s2s8s14;s4;s16;s3s9s17;s12;s14;s16;s17;s19;s20s23;s21;s22s25;s4;s13;s19;s20;s21;s22;s5;s5;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000066489 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C21H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.2362999999998 0 1 AuxInfo=1/0/N:24,23,26,25,20,19,22,21,13,14,12,17,9,10,16,8,6,7,18,15,11,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1/rA:38O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s4s6;s6;s7;s5s8;s1s6;s11;s9s10;s12;s2s8s14;s4;s16;s3s9s17;s12;s14;s16;s17;s19;s20s23;s21;s22s25;s4;s13;s19;s20;s21;s22;s5;s5;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25870.inp" -scrdir="/scratch/" chk=000066489-Freq.chk nprocshared=8 mem=31GB #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 000066489 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 16 16 16 14 14 12 12 12 12 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 15.9949146 15.9949146 15.9949146 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 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 0 2 2 0 0 0 0 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 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| 0.000251 0.000075 0.005167 0.001039 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.650022e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2105.1464783991 284 672 284 88 88 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 38 38 38 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 0 328.2362999999998 AuxInfo=1/0/N:24,23,26,25,20,19,22,21,13,14,12,17,9,10,16,8,6,7,18,15,11,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1/rA:38O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s4s6;s6;s7;s5s8;s1s6;s11;s9s10;s12;s2s8s14;s4;s16;s3s9s17;s12;s14;s16;s17;s19;s20s23;s21;s22s25;s4;s13;s19;s20;s21;s22;s5;s5;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.532357 0.000000 6.513073 7.148094 0.000000 2.572557 6.142249 4.159581 0.000000 6.151012 2.594925 5.094348 5.622466 0.000000 2.424074 3.717812 4.907783 2.451326 3.760047 0.000000 2.873999 4.907417 3.716189 1.381813 4.241180 1.436530 0.000000 3.721136 2.421601 5.132491 3.755960 2.459300 1.439594 2.486802 0.000000 4.314387 5.135738 2.417264 2.435434 3.709666 2.491541 1.441419 2.868664 0.000000 4.918831 2.878250 4.273716 4.249563 1.373514 2.495588 2.868000 1.446045 2.470229 0.000000 1.298532 4.234219 6.213931 2.877203 4.989543 1.473828 2.516855 2.530810 3.837641 3.849996 0.000000 2.402177 3.694765 7.450200 4.356987 5.211516 2.542520 3.857609 2.919419 5.034010 4.365451 1.480988 0.000000 5.119032 4.304278 2.845462 3.705300 2.422673 2.850158 2.453402 2.475337 1.395474 1.428255 4.323870 5.211591 0.000000 3.694489 2.401916 7.598008 5.195021 4.375764 2.916680 4.353193 2.542524 5.228133 3.867276 2.524601 1.424427 5.017724 0.000000 4.237826 1.295021 6.572154 4.980122 2.892184 2.529128 3.838758 1.471734 4.340277 2.522526 2.939482 2.529688 3.821393 1.485077 0.000000 3.833500 7.351677 3.701829 1.394608 6.471531 3.752344 2.444945 4.931695 2.855224 5.136036 4.268982 5.749646 4.250422 6.571454 6.254541 0.000000 5.023583 7.569572 2.421831 2.451219 6.203169 4.315852 2.879450 5.193241 2.518922 4.989066 5.194545 6.637677 3.802640 7.232285 6.633038 1.431333 0.000000 5.271686 6.597970 1.277616 2.882156 4.918240 3.865613 2.553131 4.363426 1.494881 3.828395 5.069891 6.383032 2.497199 6.692412 5.834916 2.523043 1.476859 0.000000 2.821801 4.860945 8.704838 5.239226 6.602525 3.838484 5.022287 4.338196 6.306613 5.784235 2.506239 1.418791 6.596801 2.459270 3.825141 6.586456 7.644599 7.575390 0.000000 4.859724 2.821084 8.954921 6.584425 5.259645 4.334633 5.771155 3.837178 6.612733 5.030056 3.819010 2.457807 6.290621 1.417971 2.508335 7.968782 8.650247 8.088396 2.831038 0.000000 4.299575 8.577070 4.891294 2.436449 7.865070 4.884618 3.727363 6.180115 4.277668 6.515298 5.070429 6.521396 5.672501 7.530198 7.413610 1.422932 2.471701 3.824813 7.119919 8.880431 0.000000 6.274946 8.950095 2.896970 3.738258 7.429711 5.735643 4.299681 6.595046 3.838235 6.289571 6.564254 8.023094 5.007039 8.651435 8.043682 2.459903 1.421366 2.516407 8.976153 10.069289 2.834927 0.000000 4.228571 5.073365 9.899508 6.610163 7.208154 4.991899 6.281006 5.193725 7.483383 6.607505 3.799381 2.449380 7.598545 2.832962 4.317984 7.971700 8.987243 8.821568 1.407097 2.449915 8.527014 10.339011 0.000000 5.072750 4.228207 10.010760 7.188337 6.630709 5.191589 6.595838 4.991945 7.614751 6.290259 4.312765 2.831820 7.467132 2.449425 3.802731 8.581394 9.433464 9.047130 2.449397 1.407426 9.318784 10.832281 1.420126 0.000000 5.702932 9.793030 5.120032 3.715125 8.837841 6.155671 4.888498 7.374618 5.142421 7.532258 6.451958 7.912207 6.515677 8.883350 8.676556 2.444489 2.834326 4.311184 8.522635 10.249326 1.403649 2.443665 9.929715 10.717195 0.000000 6.564899 9.966499 4.298612 4.231462 8.653934 6.521416 5.126987 7.560445 4.973369 7.442841 7.103112 8.584098 6.243492 9.389139 8.961231 2.836863 2.455330 3.805766 9.367803 10.793928 2.457954 1.402719 10.765622 11.415850 1.424246 0.000000 1.688258 6.227776 5.205871 1.048994 6.136741 2.549900 2.040137 3.982102 3.345554 4.778106 2.386676 3.824946 4.491981 4.886594 4.978928 2.155257 3.421683 3.929046 4.486851 6.205543 2.697077 4.610181 5.888069 6.624737 4.092607 4.882415 0.000000 6.186269 4.992401 2.469318 4.566415 2.681112 3.946545 3.432234 3.478934 2.132965 2.201187 5.420053 6.287926 1.096802 6.007853 4.718719 4.864706 4.113351 2.652825 7.681517 7.221977 6.273537 5.102165 8.652401 8.451515 6.935522 6.442417 5.440414 0.000000 2.460934 5.815683 8.822000 5.028744 7.329904 4.150711 5.107382 4.945994 6.492572 6.371135 2.685614 2.161963 6.996477 3.438668 4.689531 6.286467 7.479448 7.622989 1.093962 3.924689 6.612599 8.734337 2.189445 3.452420 7.997257 8.967298 4.132122 8.093228 0.000000 5.814039 2.458543 9.254750 7.312860 5.048616 4.941055 6.356854 4.147316 7.011403 5.111896 4.682922 3.437030 6.477074 2.160439 2.684644 8.670623 9.218676 8.505804 3.924760 1.094040 9.677466 10.638904 3.453168 2.190215 11.018435 11.461822 7.045998 7.304517 5.018169 0.000000 3.832055 8.675455 5.848913 2.666988 8.286628 4.962470 4.048337 6.355516 4.893610 6.914701 4.822091 6.191577 6.259600 7.343567 7.445333 2.182521 3.461858 4.703019 6.587470 8.624380 1.095687 3.930606 7.983448 8.903815 2.177635 3.454628 2.480738 6.983253 5.949797 9.503672 0.000000 7.174281 9.289684 2.551138 4.604258 7.508996 6.350454 4.928596 7.027696 4.168945 6.502780 7.331201 8.755391 5.124454 9.252759 8.498015 3.437377 2.156805 2.691770 9.796168 10.665927 3.929394 1.094913 11.129427 11.523513 3.450521 2.187609 5.546905 4.982018 9.632801 11.150377 5.025000 0.000000 6.995969 3.528643 4.902982 6.177952 1.017955 4.575237 4.821384 3.382174 4.010804 2.081831 5.889751 6.204347 2.619655 5.393719 3.910023 6.859592 6.382724 4.987612 7.603639 6.255000 8.278428 7.490237 8.226053 7.634914 9.131852 8.790642 6.807711 2.439019 8.304276 5.985626 8.807444 7.420176 0.000000 6.298122 1.768009 6.092970 6.178069 1.034128 4.039243 4.809934 2.609878 4.522875 2.056935 5.049894 4.970431 3.341212 3.910664 2.467079 7.163437 7.041161 5.828855 6.291944 4.569237 8.519058 8.320310 6.711467 5.971385 9.576991 9.496139 6.550481 3.707261 7.131120 4.205326 8.837137 8.463309 1.803609 0.000000 4.884026 6.144057 10.859021 7.382568 8.303243 5.965709 7.191265 6.262397 8.451113 7.685649 4.677397 3.442109 8.640091 3.928103 5.413104 8.705293 9.804936 9.743705 2.172789 3.440202 9.125299 11.120203 1.095149 2.183345 10.516403 11.445941 6.571886 9.704542 2.529585 4.360111 8.479373 11.959343 9.321125 7.799923 0.000000 6.143612 4.883043 11.038054 8.283472 7.403332 6.260019 7.673777 5.965148 8.656288 7.199476 5.407929 3.927000 8.435078 3.441892 4.679835 9.676578 10.520388 10.103030 3.439709 2.172998 10.405145 11.922000 2.183291 1.095186 11.804975 12.510987 7.713384 9.386264 4.359301 2.530428 9.969678 12.602368 8.384470 6.651027 2.512092 0.000000 6.299212 10.731581 6.194972 4.597466 9.886771 7.047732 5.852543 8.325482 6.207068 8.565448 7.185290 8.609304 7.588751 9.672033 9.576859 3.436133 3.929825 5.406684 9.081841 11.004029 2.164275 3.434424 10.481261 11.367658 1.095503 2.186068 4.798616 8.028831 8.450494 11.825499 2.502620 4.358909 10.207549 10.598927 10.979794 12.442508 0.000000 7.637388 11.007930 4.969930 5.325922 9.593172 7.604598 6.200638 8.612820 5.957004 8.424303 8.196720 9.677697 7.171406 10.479895 10.027099 3.931340 3.448638 4.687428 10.447272 11.886116 3.444990 2.172723 11.847546 12.509336 2.186904 1.094514 5.960422 7.265408 10.021968 12.545651 4.354057 2.534244 9.662133 10.467623 12.512580 13.604425 2.514791 0.000000 C21H12N2O3 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 0 328.2362999999998 AuxInfo=1/0/N:24,23,26,25,20,19,22,21,13,14,12,17,9,10,16,8,6,7,18,15,11,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1/rA:38O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s4s6;s6;s7;s5s8;s1s6;s11;s9s10;s12;s2s8s14;s4;s16;s3s9s17;s12;s14;s16;s17;s19;s20s23;s21;s22s25;s4;s13;s19;s20;s21;s22;s5;s5;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4164559 0.1324439 0.1004865 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= 16290 NPrTT= 85660 LenC2= 13651 LenP2D= 43478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.13D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 270 270 270 270 271 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1140.88454977059 -1140.87072738652 0.013822384077 -1140.43141245548 0.439314931032 -1141.01497189078 -0.583559435295 -1141.10827204359 -0.093300152811 -1140.98932321285 0.118948830738 -1141.22944272774 -0.240119514890 -1141.24391497068 -0.014472242942 -1141.24646529478 -0.002550324102 -1141.24849784320 -0.002032548412 -1141.24856435302 -0.000066509827 -1141.24857101268 -0.000006659658 -1141.24857310813 -0.000002095444 -1141.24852805008 0.000045058046 -1141.24852766053 0.000000389550 -1141.24852695562 0.000000704910 -1141.24852855694 -0.000001601323 -1141.24852886156 -0.000000304613 -1141.24852887497 -0.000000013420 -1141.24852887548 -0.000000000507 -1141.24852887562 -0.000000000142 -1141.24852887570 -0.000000000074 -1141.24852887565 0.000000000046 -1141.24852888 23 1.135759671841e+03 -6.869876058233e+03 2.487721379117e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830770139. IVT= 265034 IEndB= 265034 NGot= 4160749568 MDV= 3341553850 LenX= 3341553850 LenY= 3341472753 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= 40470 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 4160748900 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830516642. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 4.90D+03 6.24D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 1.44D+03 5.57D+00. 114 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 4.38D+00 1.75D-01. 114 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 3.14D-03 4.91D-03. 104 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 6.99D-07 6.42D-05. 28 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 7.08D-11 7.56D-07. 2 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 1.29D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 590 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 320.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 542.673 20.023 326.766 -0.026 -0.007 91.571 1329.057 207.757 955.874 -0.094 -0.054 141.974 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3461.900S 2017-05-30T20:31:55.000+02:00 -18.76704 -18.76322 -18.74537 -14.05238 -14.02470 -10.00137 -9.99780 -9.98827 -9.98359 -9.98237 -9.97360 -9.94511 -9.94258 -9.94191 -9.93698 -9.93643 -9.93374 -9.92924 -9.92891 -9.92730 -9.92711 -9.92483 -9.92444 -9.92418 -9.91902 -9.91762 -0.95835 -0.95273 -0.93954 -0.90682 -0.86625 -0.80874 -0.79815 -0.78147 -0.74710 -0.71548 -0.70996 -0.70279 -0.69820 -0.67453 -0.64064 -0.61383 -0.60274 -0.58830 -0.56858 -0.56419 -0.53738 -0.53275 -0.52168 -0.50579 -0.49180 -0.47941 -0.46559 -0.45595 -0.44551 -0.43447 -0.42774 -0.41999 -0.41757 -0.40640 -0.40152 -0.39746 -0.39526 -0.39265 -0.38635 -0.37965 -0.37457 -0.36734 -0.36290 -0.35357 -0.34909 -0.34377 -0.33365 -0.33018 -0.32410 -0.32211 -0.31875 -0.31710 -0.27799 -0.25485 -0.24899 -0.24560 -0.24089 -0.22972 -0.22471 -0.22082 -0.20555 -0.18608 -0.14668 -0.09756 -0.08937 -0.05820 -0.05299 -0.03101 -0.01568 0.00668 0.02653 0.05965 0.08114 0.08821 0.09181 0.09425 0.11142 0.11739 0.11796 0.12090 0.12164 0.12878 0.13860 0.14724 0.14900 0.15183 0.15847 0.16259 0.17752 0.18155 0.18881 0.19188 0.19415 0.20047 0.20771 0.21018 0.22161 0.22235 0.23100 0.23120 0.24267 0.24898 0.25120 0.25587 0.26170 0.26341 0.26793 0.27176 0.27813 0.28243 0.28517 0.28574 0.29367 0.29968 0.30992 0.31158 0.31289 0.31944 0.32670 0.33233 0.33656 0.34004 0.34322 0.34498 0.34506 0.34832 0.35878 0.36201 0.36246 0.36474 0.36979 0.37454 0.38054 0.38642 0.38915 0.39228 0.39414 0.39558 0.40315 0.40636 0.41153 0.41854 0.43199 0.43458 0.44552 0.46225 0.47178 0.47257 0.47534 0.47862 0.47969 0.49193 0.50261 0.50436 0.51391 0.51507 0.52443 0.53154 0.53983 0.54909 0.56121 0.57471 0.57804 0.59716 0.60473 0.60876 0.61089 0.61915 0.63039 0.63189 0.64924 0.65985 0.66644 0.66720 0.67744 0.69710 0.70885 0.72410 0.74864 0.76594 0.78304 0.79022 0.81232 0.82110 0.82739 0.84894 0.86556 0.86886 0.88324 0.88775 0.90306 0.91258 0.92408 0.93869 0.95176 0.95734 0.97889 0.97971 0.98672 0.99939 1.01364 1.03754 1.04053 1.05242 1.05616 1.06286 1.09078 1.09962 1.12513 1.13599 1.14412 1.15155 1.16617 1.17010 1.18810 1.20302 1.22488 1.23117 1.25497 1.26055 1.28912 1.30024 1.33001 1.34938 1.38070 1.42173 1.46531 1.47840 1.53720 1.66007 1.68989 1.73655 22.21719 22.39984 22.43811 22.49607 22.51752 22.55949 22.56471 22.57951 22.58261 22.60841 22.64243 22.65788 22.66670 22.69885 22.71271 22.71609 22.73042 22.75468 22.77008 22.77866 22.80349 31.48326 31.53050 41.53242 41.56024 41.56450 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 O O O N N C C C C 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 -0.308221 -0.293131 -0.245575 -0.462986 -0.671469 0.192135 0.065362 0.121627 0.262376 0.340918 -0.159865 0.291689 -0.713776 0.278445 -0.148753 0.235283 0.182795 0.029427 -0.388295 -0.383220 -0.387879 -0.349830 -0.230278 -0.228257 -0.206999 -0.262944 0.387261 0.283958 0.293148 0.293851 0.249899 0.278463 0.318269 0.388133 0.239278 0.239367 0.233585 0.236211 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 O O O N N C C C C C C C C C C C C C C C C C C C C C -0.308221 -0.293131 -0.245575 -0.075725 0.034932 0.192135 0.065362 0.121627 0.262376 0.340918 -0.159865 0.291689 -0.429818 0.278445 -0.148753 0.235283 0.182795 0.029427 -0.095148 -0.089369 -0.137980 -0.071367 0.009000 0.011110 0.026585 -0.026733 0.00000 -5.31686260e-01 -7.31968807e-01 1.87154038e-03 5.42672544e+02 2.00234097e+01 3.26765554e+02 -2.57219492e-02 -7.08337087e-03 9.15705498e+01 -6.5375 -6.1953 -0.0007 0.0006 0.0011 4.9360 36.2612 46.2978 90.5030 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.2504 46.2956 90.5027 97.4120 117.1706 133.3609 150.3026 171.7499 212.0506 230.0142 241.3952 254.6368 291.2139 303.1357 321.6255 351.8494 381.3687 404.6750 419.3396 421.9055 424.4162 447.9968 449.9375 475.2943 499.7527 509.5712 525.8537 531.5459 540.3189 551.6582 591.2342 613.9449 639.0433 643.8016 662.7969 705.8536 706.0180 733.0266 734.8417 746.2578 771.5611 778.3288 805.8827 812.6845 830.3403 852.4550 862.4834 871.3830 880.8081 898.0179 934.0296 942.9811 954.2885 961.5035 975.5977 997.2708 999.7308 1014.3243 1015.8138 1029.9795 1041.3965 1082.7666 1096.2889 1110.7600 1136.2794 1170.3390 1172.2793 1177.1799 1216.9378 1247.7809 1256.5454 1272.2277 1286.1350 1307.9496 1329.2977 1358.6913 1379.0231 1392.2142 1404.1868 1411.2335 1430.6187 1442.4697 1451.2513 1464.7413 1477.5137 1481.9403 1515.9659 1524.6084 1540.5564 1565.6972 1577.7978 1588.8439 1600.3491 1608.7723 1621.4476 1642.1719 3074.9105 3132.1539 3134.4708 3136.8805 3145.2905 3153.6189 3156.1932 3166.7180 3171.8619 3174.4107 3284.3931 3622.7725 6.5158 7.1910 6.1909 5.2792 5.8139 5.8833 6.7294 6.0141 6.3375 5.1866 5.5952 8.2382 5.7434 5.4753 7.0557 7.1014 5.4712 8.8278 10.4126 3.8423 4.0720 3.5811 8.4200 6.1098 7.5555 3.3076 1.3631 9.0996 3.5637 5.9674 7.0061 5.2155 6.7368 6.8549 4.9703 7.2180 4.0695 6.7875 2.3576 4.5276 1.4276 6.5295 1.9466 3.1097 1.1647 6.3276 2.7852 7.5236 1.5316 6.0587 1.9290 1.5739 1.1499 5.0440 1.3544 1.3895 1.3388 1.3649 4.0610 2.0986 2.2152 2.4682 2.1415 1.6753 2.5743 1.1674 1.0723 1.8680 1.9171 1.8266 2.0903 2.1906 2.7369 2.3253 4.1756 4.3690 4.4510 7.8466 9.4984 7.3042 3.4436 3.4460 3.0717 3.3051 2.7982 4.0238 7.7679 5.9199 10.1000 2.9323 4.5547 1.9522 4.0758 6.3957 5.7806 7.1979 1.0851 1.0866 1.0914 1.0864 1.0894 1.0907 1.0946 1.0944 1.1004 1.0996 1.0616 1.0903 0.0050 0.0091 0.0299 0.0295 0.0470 0.0616 0.0896 0.1045 0.1679 0.1617 0.1921 0.3147 0.2870 0.2964 0.4300 0.5180 0.4688 0.8518 1.0788 0.4030 0.4322 0.4235 1.0043 0.8132 1.1118 0.5060 0.2221 1.5148 0.6130 1.0700 1.4429 1.1582 1.6209 1.6740 1.2865 2.1188 1.1952 2.1488 0.7501 1.4856 0.5007 2.3305 0.7448 1.2101 0.4731 2.7092 1.2207 3.3658 0.7001 2.8787 0.9915 0.8246 0.6170 2.7474 0.7595 0.8142 0.7884 0.8274 2.4689 1.3117 1.4155 1.7049 1.5164 1.2178 1.9583 0.9421 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