Gaussian 09 GINC-KIMIK2070 CBGUSER 000265523 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 320.2175999999998 0 1 AuxInfo=1/0/N:24,25,20,21,22,23,16,17,18,19,8,9,14,15,13,11,12,10,6,7,4,5,2,1,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1,24.1,25.1/rA:41O1O1O1NNNN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s5;s1s4s5;s4s6;s2s5;s7s11s12;s8;s9;s14;s14;s15;s15;s16;s17;s18;s19;s20s21;s22s23;s8;s8;s9;s9;s16;s17;s18;s19;s6;s6;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8412.inp" -scrdir="/scratch/" chk=000265523.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000265523 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 16 16 16 14 14 14 14 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 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 2 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 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 (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 1 2 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 11 12 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 10 12 7 8 10 11 9 10 12 11 34 35 13 14 26 27 15 28 29 13 13 16 17 18 19 20 30 21 31 22 32 23 33 24 36 24 37 25 38 25 39 40 41 1.2163 1.2076 1.1877 1.4963 1.4599 1.4031 1.5007 1.3948 1.4667 1.3779 1.0101 1.0203 1.4239 1.5079 1.1137 1.1284 1.5082 1.115 1.1189 1.4137 1.4493 1.4018 1.4032 1.4022 1.4019 1.3976 1.0915 1.3975 1.0887 1.3971 1.0935 1.3975 1.0911 1.3985 1.0904 1.3988 1.0897 1.399 1.0888 1.3989 1.0884 1.0895 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A70 8 8 10 9 9 10 11 11 34 3 4 4 4 14 14 26 5 5 5 15 15 28 1 1 4 4 4 6 2 2 5 7 7 11 8 8 16 9 9 18 14 14 20 14 14 21 15 15 22 15 15 23 16 16 24 17 17 24 18 18 25 19 19 25 20 20 21 22 22 23 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 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 10 11 11 10 12 12 34 35 35 13 14 26 27 26 27 27 15 28 29 28 29 29 4 5 5 6 13 13 5 13 13 11 12 12 16 17 17 18 19 19 20 30 30 21 31 31 22 32 32 23 33 33 24 36 36 24 37 37 25 38 38 25 39 39 21 40 40 23 41 41 115.9541 122.0527 121.9794 116.6846 118.1893 124.9094 122.2311 118.5407 115.5925 121.419 112.7126 108.9204 108.0127 112.5622 108.7417 105.5489 110.3309 109.0411 107.6191 111.524 111.022 107.1657 118.091 125.5612 116.3225 118.8034 119.5986 121.5313 116.2251 129.1178 114.657 115.1947 122.3651 122.4318 120.5463 119.5113 119.9203 119.8264 120.0986 120.0745 119.9123 120.125 119.9612 119.884 120.5668 119.5373 119.8393 119.7467 120.4106 119.8226 119.9292 120.2459 120.189 119.7729 120.0375 120.1858 119.8622 119.9516 120.1194 119.8229 120.0576 120.1307 119.8569 120.0123 119.9033 120.041 120.0549 120.0045 119.9831 120.0123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 11 11 11 8 8 11 11 8 8 10 10 10 10 10 12 12 12 9 9 12 12 9 9 10 10 34 34 35 35 3 3 4 4 26 26 27 27 5 5 28 28 29 29 4 4 6 6 2 2 5 5 8 8 17 17 8 8 16 16 9 9 19 19 9 9 18 18 14 14 30 30 14 14 31 31 15 15 32 32 15 15 33 33 16 16 36 36 17 17 37 37 18 18 38 38 19 19 39 39 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 8 8 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 14 26 27 14 26 27 1 5 1 5 6 13 6 13 15 28 29 15 28 29 1 4 1 4 2 13 2 13 4 13 4 13 11 12 16 17 16 17 16 17 18 19 18 19 18 19 7 12 7 12 7 11 7 11 20 30 20 30 21 31 21 31 22 32 22 32 23 33 23 33 24 36 24 36 24 37 24 37 25 38 25 38 25 39 25 39 21 40 21 40 20 40 20 40 23 41 23 41 22 41 22 41 -112.105 122.221 8.0517 66.5717 -59.1023 -173.2716 0.4006 -177.8711 -178.2772 3.4511 2.838 179.9154 -178.5647 -1.4873 86.2198 -36.5859 -152.5109 -88.697 148.4973 32.5723 4.5511 -177.3232 179.0865 -2.7877 -5.4043 174.6626 -179.8646 0.2024 -19.1049 163.8766 -176.6541 6.3274 179.6608 -1.3737 49.893 -131.8185 173.5731 -8.1384 -69.8434 108.4451 85.6042 -94.138 -153.0544 27.2033 -33.6186 146.6392 177.6013 -1.3634 -5.4034 175.632 3.1679 -177.9412 -176.9094 1.9814 179.0926 -0.4455 0.8111 -178.7269 -178.8208 -0.0762 -0.5214 178.2232 179.2686 -1.394 -0.9891 178.3483 -179.2066 1.3478 1.0519 -178.3938 -0.447 179.8273 179.0918 -0.6338 -0.1338 179.6378 -178.8914 0.8802 0.2627 -179.8142 -179.0702 0.8528 -0.3887 179.6191 179.0552 -0.937 -0.2079 -179.8732 179.517 -0.1482 0.4991 -179.8357 -179.2724 0.3928 0.3995 -179.7144 -179.5234 0.3627 -0.3363 179.7776 179.6558 -0.2302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 246 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 41 41 41 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= 16653 NPrTT= 86478 LenC2= 14373 LenP2D= 45157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 8.82D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00395 0.00553 0.00630 0.00665 0.00936 0.00989 0.01116 0.01288 0.01359 0.01442 0.01498 0.01523 0.01530 0.01599 0.01833 0.02047 0.02074 0.02077 0.02087 0.02093 0.02095 0.02102 0.02105 0.02106 0.02108 0.02109 0.02112 0.02113 0.02114 0.02116 0.02117 0.02139 0.02791 0.03776 0.05163 0.05777 0.06187 0.06401 0.09897 0.10349 0.13179 0.13415 0.14888 0.15814 0.15990 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16008 0.16017 0.21247 0.21991 0.22000 0.22004 0.22014 0.22465 0.22733 0.23475 0.23501 0.23780 0.24644 0.24985 0.24986 0.24997 0.25096 0.25281 0.25501 0.26255 0.28021 0.30823 0.31527 0.31642 0.31733 0.32081 0.32161 0.32198 0.32503 0.34173 0.34406 0.34587 0.34696 0.34711 0.34778 0.34854 0.34882 0.34952 0.34997 0.35016 0.35089 0.36606 0.37798 0.39258 0.41625 0.41681 0.41711 0.41724 0.43249 0.44250 0.45322 0.45378 0.45566 0.45759 0.45824 0.45874 0.45921 0.46079 0.47220 0.48051 0.50736 0.52886 0.69512 0.96512 1.01021 RFO step: Lambda=-2.11680828D-07. 1 2 0.00107159 0.00000045 0.00000023 0.00000008 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 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 A70 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 2.38728 2.37947 2.43751 2.81717 2.72297 2.61289 2.83824 2.62756 2.75670 2.56789 1.92645 1.94792 2.66977 2.88351 2.09062 2.08646 2.88129 2.08106 2.08181 2.70842 2.75990 2.67921 2.67886 2.68211 2.68025 2.66656 2.07168 2.67312 2.07563 2.66938 2.07137 2.67090 2.07116 2.67507 2.06989 2.67006 2.06997 2.67395 2.07077 2.67297 2.07111 2.06977 2.07123 2.03711 2.11384 2.13130 2.04120 2.04581 2.19604 2.14370 1.97337 2.13130 2.09310 1.99171 1.89442 1.82676 1.93350 1.92408 1.88806 1.96353 1.86310 1.84062 1.93701 1.93531 1.92068 2.09330 2.16046 2.02942 2.09449 2.10799 2.08045 2.07744 2.20955 1.99608 1.94789 2.23056 2.10415 2.10706 2.09381 2.08178 2.09833 2.10274 2.08210 2.09853 2.09096 2.09368 2.10273 2.09124 2.08901 2.09939 2.08058 2.10320 2.10074 2.08117 2.10124 2.09968 2.09002 2.09348 2.09380 2.09238 2.09700 2.09770 2.09080 2.09467 2.09631 2.09240 2.09446 2.08982 2.09641 2.09694 2.09012 2.09640 2.09665 -2.02198 2.09581 0.08283 1.16504 -1.00035 -3.01333 0.06126 -3.07684 -3.12625 0.01884 -0.07316 3.04424 3.11634 -0.04944 1.51209 -0.61662 -2.65939 -1.61348 2.54099 0.49823 0.05014 -3.09510 -3.10903 0.02891 -0.04483 3.08182 3.11438 -0.04215 -0.27386 2.89154 -3.13994 0.02545 3.12809 -0.05024 0.84478 -2.33230 2.98905 -0.18803 -1.20483 1.90128 1.47620 -1.67085 -2.72074 0.41540 -0.58035 2.55578 3.14150 0.03362 -0.02409 -3.13197 0.03317 3.13510 -3.09215 0.00977 3.11042 -0.02498 0.00407 -3.13133 -3.10573 0.01386 0.00089 3.12048 3.14044 -0.00734 0.00424 3.13964 -3.13884 0.01168 -0.00265 -3.13532 -0.00371 -3.14155 3.13168 -0.00616 -0.00623 3.13652 -3.12584 0.01690 -0.00324 -3.13941 -3.13856 0.00845 0.00006 3.13677 3.13262 -0.01385 -0.00164 -3.14114 3.13620 -0.00330 0.00658 -3.13711 -3.13617 0.00333 0.00061 -3.13620 3.13677 -0.00004 0.00098 3.13778 -3.13573 0.00108 0.00007 0.00013 0.00011 -0.00004 -0.00003 -0.00008 0.00002 0.00001 0.00000 0.00004 -0.00001 0.00008 0.00005 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00011 -0.00009 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00007 -0.00008 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00004 -0.00004 -0.00004 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00011 0.00000 0.00011 0.00001 -0.00001 0.00001 0.00005 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 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-0.00006 0.00006 0.00001 0.00013 0.00008 0.00008 0.00001 0.00001 -0.00002 0.00002 0.00007 0.00011 0.00004 0.00001 -0.00004 -0.00006 -0.00001 0.00000 -0.00013 -0.00012 -0.00003 0.00000 -0.00003 -0.00001 0.00005 0.00005 0.00000 0.00001 -0.00005 -0.00006 -0.00003 -0.00003 -0.00001 -0.00008 -0.00002 -0.00009 0.00003 0.00011 0.00000 0.00008 0.00010 0.00016 0.00020 -0.00009 -0.00013 -0.00012 0.00005 0.00000 -0.00003 0.00005 -0.00002 0.00016 0.00004 0.00008 0.00001 0.00001 0.00006 0.00002 -0.00001 0.00020 -0.00016 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00010 -0.00011 0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00007 0.00037 -0.00010 -0.00009 -0.00008 0.00008 -0.00009 0.00005 0.00015 0.00008 0.00000 -0.00005 -0.00009 -0.00006 0.00013 -0.00009 0.00008 0.00001 -0.00018 0.00000 0.00018 0.00008 -0.00009 0.00001 0.00005 -0.00002 -0.00004 0.00005 0.00000 -0.00005 0.00003 0.00001 -0.00005 0.00003 -0.00002 -0.00001 0.00003 -0.00004 0.00001 0.00002 -0.00003 0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00102 -0.00078 -0.00096 -0.00107 -0.00083 -0.00101 0.00043 -0.00047 0.00048 -0.00042 0.00022 0.00021 0.00017 0.00015 -0.00031 -0.00025 -0.00037 -0.00021 -0.00015 -0.00027 -0.00040 0.00054 -0.00051 0.00043 0.00006 -0.00026 0.00017 -0.00015 0.00046 0.00048 -0.00090 -0.00088 -0.00021 -0.00040 0.00002 -0.00001 -0.00022 -0.00025 -0.00005 -0.00008 -0.00034 -0.00045 -0.00034 -0.00046 -0.00028 -0.00039 -0.00002 0.00014 -0.00004 0.00013 -0.00029 -0.00049 0.00005 -0.00015 -0.00003 -0.00008 -0.00001 -0.00005 0.00003 0.00009 0.00000 0.00007 -0.00012 -0.00011 -0.00001 0.00001 0.00014 0.00012 0.00002 0.00000 -0.00002 0.00002 0.00003 0.00006 0.00003 0.00000 -0.00004 -0.00007 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00003 0.00001 -0.00002 0.00005 0.00007 0.00001 0.00004 -0.00005 -0.00008 -0.00002 -0.00005 0.00003 -0.00007 0.00002 -0.00008 -0.00001 0.00008 0.00001 0.00010 2.38738 2.37963 2.43771 2.81708 2.72284 2.61276 2.83829 2.62756 2.75667 2.56795 1.92643 1.94808 2.66981 2.88358 2.09063 2.08648 2.88135 2.08108 2.08180 2.70862 2.75974 2.67922 2.67886 2.68213 2.68023 2.66654 2.07168 2.67310 2.07563 2.66937 2.07136 2.67089 2.07115 2.67506 2.06988 2.67004 2.06996 2.67394 2.07076 2.67295 2.07110 2.06976 2.07122 2.03722 2.11373 2.13131 2.04123 2.04579 2.19604 2.14372 1.97330 2.13168 2.09300 1.99162 1.89434 1.82684 1.93341 1.92413 1.88821 1.96360 1.86310 1.84056 1.93692 1.93524 1.92081 2.09321 2.16054 2.02943 2.09431 2.10799 2.08063 2.07752 2.20946 1.99609 1.94794 2.23055 2.10412 2.10711 2.09381 2.08173 2.09836 2.10275 2.08205 2.09856 2.09093 2.09367 2.10276 2.09120 2.08902 2.09941 2.08055 2.10321 2.10077 2.08114 2.10124 2.09967 2.09002 2.09348 2.09380 2.09238 2.09700 2.09770 2.09081 2.09466 2.09631 2.09240 2.09446 2.08982 2.09643 2.09693 2.09011 2.09640 2.09667 -2.02300 2.09503 0.08188 1.16397 -1.00118 -3.01434 0.06169 -3.07731 -3.12578 0.01841 -0.07294 3.04445 3.11651 -0.04929 1.51178 -0.61687 -2.65976 -1.61369 2.54085 0.49796 0.04974 -3.09457 -3.10955 0.02934 -0.04478 3.08156 3.11455 -0.04230 -0.27340 2.89202 -3.14084 0.02458 3.12788 -0.05064 0.84480 -2.33230 2.98883 -0.18828 -1.20488 1.90119 1.47586 -1.67130 -2.72108 0.41494 -0.58063 2.55539 3.14148 0.03376 -0.02413 -3.13184 0.03288 3.13461 -3.09210 0.00962 3.11038 -0.02506 0.00406 -3.13138 -3.10570 0.01395 0.00090 3.12055 3.14032 -0.00745 0.00423 3.13965 -3.13870 0.01180 -0.00263 -3.13532 -0.00373 -3.14154 3.13171 -0.00610 -0.00620 3.13652 -3.12588 0.01684 -0.00325 -3.13942 -3.13859 0.00843 0.00005 3.13674 3.13263 -0.01386 -0.00159 -3.14107 3.13621 -0.00327 0.00653 -3.13718 -3.13619 0.00328 0.00063 -3.13627 3.13679 -0.00011 0.00096 3.13787 -3.13572 0.00118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000025 0.004156 0.001072 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.138851e-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 1 2 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 11 12 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 10 12 7 8 10 11 9 10 12 11 34 35 13 14 26 27 15 28 29 13 13 16 17 18 19 20 30 21 31 22 32 23 33 24 36 24 37 25 38 25 39 40 41 1.2633 1.2592 1.2899 1.4908 1.4409 1.3827 1.5019 1.3904 1.4588 1.3589 1.0194 1.0308 1.4128 1.5259 1.1063 1.1041 1.5247 1.1012 1.1016 1.4332 1.4605 1.4178 1.4176 1.4193 1.4183 1.4111 1.0963 1.4146 1.0984 1.4126 1.0961 1.4134 1.096 1.4156 1.0953 1.4129 1.0954 1.415 1.0958 1.4145 1.096 1.0953 1.096 -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 = 0.0|-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 = 0.0001|-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 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 A70 8 8 10 9 9 10 11 11 34 3 4 4 4 14 14 26 5 5 5 15 15 28 1 1 4 4 4 6 2 2 5 7 7 11 8 8 16 9 9 18 14 14 20 14 14 21 15 15 22 15 15 23 16 16 24 17 17 24 18 18 25 19 19 25 20 20 21 22 22 23 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 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 10 11 11 10 12 12 34 35 35 13 14 26 27 26 27 27 15 28 29 28 29 29 4 5 5 6 13 13 5 13 13 11 12 12 16 17 17 18 19 19 20 30 30 21 31 31 22 32 32 23 33 33 24 36 36 24 37 37 25 38 38 25 39 39 21 40 40 23 41 41 116.7181 121.1139 122.1146 116.9523 117.2165 125.824 122.8247 113.066 122.1147 119.926 114.1168 108.5424 104.6656 110.7814 110.2417 108.1781 112.5018 106.7478 105.4596 110.9825 110.8849 110.0469 119.9375 123.7852 116.2769 120.0056 120.7791 119.2011 119.0287 126.5982 114.3668 111.6059 127.8019 120.5592 120.7256 119.9665 119.2771 120.2254 120.4782 119.2957 120.2371 119.8031 119.9589 120.4776 119.8192 119.6913 120.2861 119.2087 120.5042 120.3636 119.2421 120.3923 120.3027 119.7495 119.9475 119.966 119.8847 120.1492 120.1893 119.7941 120.0159 120.1099 119.8859 120.0036 119.7382 120.1157 120.146 119.7551 120.1149 120.1294 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 11 11 11 8 8 11 11 8 8 10 10 10 10 10 12 12 12 9 9 12 12 9 9 10 10 34 34 35 35 3 3 4 4 26 26 27 27 5 5 28 28 29 29 4 4 6 6 2 2 5 5 8 8 17 17 8 8 16 16 9 9 19 19 9 9 18 18 14 14 30 30 14 14 31 31 15 15 32 32 15 15 33 33 16 16 36 36 17 17 37 37 18 18 38 38 19 19 39 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 8 8 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 14 26 27 14 26 27 1 5 1 5 6 13 6 13 15 28 29 15 28 29 1 4 1 4 2 13 2 13 4 13 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0.1907 0.0348 -179.691 179.7236 -0.0022 0.056 179.7818 -179.6641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 320.2175999999998 AuxInfo=1/0/N:24,25,20,21,22,23,16,17,18,19,8,9,14,15,13,11,12,10,6,7,4,5,2,1,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1,24.1,25.1/rA:41O1O1O1NNNN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s5;s1s4s5;s4s6;s2s5;s7s11s12;s8;s9;s14;s14;s15;s15;s16;s17;s18;s19;s20s21;s22s23;s8;s8;s9;s9;s16;s17;s18;s19;s6;s6;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.597762 0.000000 6.270689 2.788214 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0.000000 3.349687 4.831228 7.251202 4.922669 3.421200 6.954630 6.831582 5.723031 2.555410 3.667604 5.713848 4.528836 5.577404 6.256483 1.418325 5.636356 7.666787 2.448700 0.000000 5.271179 7.609880 7.652833 4.408927 6.086678 4.680744 6.538494 3.854835 7.089458 5.140601 4.817783 6.517977 5.891313 2.452789 6.910500 1.411082 2.821680 7.452605 6.628020 0.000000 6.204070 8.640245 8.188424 4.891983 7.129197 4.503520 6.942460 3.853382 8.355060 6.021755 5.157610 7.439695 6.488894 2.458592 8.563766 2.828453 1.414552 9.238836 8.425027 2.446332 0.000000 5.628572 4.647582 6.820432 6.356393 4.580292 7.745621 6.819481 7.472245 3.852675 5.381608 6.595363 4.903498 5.972974 7.788483 2.456019 6.963672 9.156583 1.412577 2.825769 7.708238 9.738051 0.000000 4.582187 5.800771 8.092957 6.009585 4.655338 7.890125 7.732018 6.739013 3.855433 4.891038 6.729460 5.598191 6.580737 7.022494 2.456809 6.161783 8.402036 2.827323 1.413379 6.916961 8.972318 2.447363 0.000000 6.278034 8.623984 8.322367 5.176141 7.146722 4.997443 7.149012 4.364767 8.261343 6.127533 5.465241 7.487307 6.662283 2.839310 8.216774 2.451692 2.448255 8.780477 7.973767 1.415586 1.412933 9.089432 8.315454 0.000000 5.590774 5.728111 7.905774 6.650840 5.132309 8.252494 7.728989 7.549089 4.364617 5.631055 7.123575 5.756695 6.754626 7.752440 2.839908 6.807863 9.118918 2.451080 2.450349 7.456413 9.615030 1.414994 1.414476 8.870068 0.000000 3.521823 6.045873 6.193505 2.120215 4.356431 2.796787 4.968632 1.106310 5.614326 3.211284 2.774737 4.811520 4.103601 2.179484 6.460138 3.468645 2.642114 7.412473 6.664531 4.630060 4.053504 8.402193 7.752707 4.866615 8.557768 0.000000 2.152354 5.956081 6.823955 2.067593 3.812200 3.895785 5.684829 1.104109 4.758574 2.429995 3.350309 4.748706 4.507733 2.170983 5.389452 2.929802 3.201604 6.512483 5.289924 4.231692 4.427556 7.384697 6.335397 4.843875 7.310666 1.790284 0.000000 2.421367 3.717869 6.273915 3.962977 2.102802 6.071944 5.849542 4.912485 1.101249 2.552560 4.739045 3.351807 4.516152 6.025956 2.177156 6.015275 7.358303 3.434911 2.685671 7.327247 8.468064 4.608626 4.082192 8.456608 4.869250 5.512653 4.490621 0.000000 3.773145 2.304929 5.145870 4.464124 2.086029 6.069497 5.068561 5.752771 1.101647 3.298478 4.731259 2.540782 3.973839 6.805434 2.176230 6.748395 8.119371 2.716475 3.406331 8.009249 9.198527 4.099965 4.586808 9.151313 4.865647 6.284978 5.641733 1.805025 0.000000 3.266030 5.788444 6.474342 2.825510 4.048179 4.030831 5.434204 2.765995 4.937646 3.140851 3.550140 4.710585 4.444533 2.181048 4.791374 1.096287 3.440962 5.476835 4.568005 2.176700 3.924702 5.904800 5.076103 3.444019 5.725582 3.828004 2.934616 5.170755 5.895263 0.000000 5.442547 7.948433 7.544212 3.987487 6.387185 3.645548 6.255692 2.750848 7.683598 5.222343 4.307997 6.706232 5.729457 2.182781 8.268089 3.442996 1.098375 9.106431 8.299952 3.919942 2.178663 9.887566 9.152741 3.441381 9.911905 2.383560 3.400054 7.659871 8.428096 4.350322 0.000000 5.148429 2.625908 5.049930 5.460958 3.337528 6.639909 5.236098 6.821919 2.745565 4.542766 5.432887 3.232836 4.477331 7.428789 2.175848 6.945022 8.764550 1.096124 3.438795 7.921066 9.560988 2.183750 3.923418 9.185689 3.447193 7.557375 6.890734 3.762523 2.518882 5.988776 9.314110 0.000000 2.743633 5.313176 7.686614 4.706878 3.512239 6.928349 7.133505 5.290442 2.750466 3.414515 5.710666 4.831787 5.789026 5.914341 2.175230 5.429716 7.294894 3.439073 1.096008 6.489855 8.116792 3.921737 2.183182 7.769619 3.445762 6.199275 4.679076 2.457728 3.720238 4.433471 7.863366 4.339000 0.000000 4.885739 5.738989 4.896196 2.639657 4.774817 1.019434 3.615389 2.544024 6.249552 4.069881 2.094664 4.592086 3.345415 2.419391 6.864336 3.282245 2.595123 7.404341 7.300018 4.062755 3.539440 8.275424 8.184414 4.173012 8.638007 2.450650 3.647608 6.569222 6.788719 3.801906 2.706757 7.368653 7.179066 0.000000 5.576606 4.845040 3.300320 3.259952 4.658503 1.030796 2.101704 3.863298 6.139006 4.471920 2.001661 3.936512 2.480662 4.034737 6.816814 4.604850 4.376625 7.088022 7.565166 5.375294 5.189239 8.034839 8.460533 5.638122 8.676440 3.770895 4.912615 6.675600 6.412926 4.835592 4.452369 6.794698 7.649873 1.794174 0.000000 5.721777 7.871528 8.036439 5.091494 6.441648 5.462946 7.022030 4.731024 7.300063 5.627930 5.479667 6.877771 6.384276 3.443200 6.890453 2.173665 3.917016 7.306516 6.513160 1.095340 3.439131 7.361810 6.577844 2.179848 7.011354 5.597153 5.015015 7.600286 8.228924 2.502069 5.015263 7.844962 6.485581 4.958965 6.080202 0.000000 7.191850 9.574117 8.923080 5.820284 8.119940 5.189219 7.677992 4.726219 9.379427 7.008081 6.001683 8.373796 7.339523 3.448771 9.638212 3.923822 2.178277 10.311322 9.510550 3.440956 1.095382 10.820751 10.063247 2.179661 10.705692 4.733167 5.304279 9.472587 10.199142 5.020061 2.504443 10.603871 9.178833 4.183849 5.783828 4.346954 0.000000 6.626871 5.020637 6.961362 7.140212 5.372797 8.295764 7.123310 8.312727 4.727568 6.267068 7.212100 5.450204 6.461196 8.563623 3.446959 7.701619 9.894540 2.175872 3.921564 8.353017 10.413034 1.095803 3.441160 9.713856 2.180434 9.222960 8.315234 5.564095 4.806558 6.680270 10.644091 2.513481 5.017530 8.871186 8.468463 7.944636 11.479482 0.000000 4.993814 6.827643 9.065592 6.585730 5.486579 8.534988 8.622201 7.113288 4.731711 5.507149 7.429565 6.532314 7.437074 7.293295 3.448127 6.373984 8.624309 3.923295 2.177732 7.016185 9.110127 3.441327 1.095985 8.393015 2.179986 8.150634 6.601109 4.778237 5.533249 5.335636 9.405035 5.019387 2.514009 8.720668 9.176220 6.611782 10.182919 4.348017 0.000000 7.305417 9.546788 9.138868 6.241596 8.146713 5.937730 8.006174 5.460010 9.230258 7.169063 6.466633 8.447837 7.609407 3.934583 9.084782 3.443448 3.441885 9.571868 8.791527 2.181603 2.179538 9.765070 9.004140 1.095276 9.492895 5.941554 5.916624 9.454360 10.122781 4.347442 4.346744 9.995488 8.628393 5.116774 6.486347 2.511941 2.513149 10.331114 9.020884 0.000000 6.569425 6.716899 8.766126 7.601297 6.195641 9.122310 8.616208 8.434759 5.460658 6.644596 8.054809 6.771674 7.707965 8.505017 3.935953 7.449863 9.832230 3.444108 3.443861 7.936477 10.207692 2.181701 2.181390 9.346553 1.096049 9.473194 8.197819 5.944963 5.940778 6.396982 10.683839 4.353647 4.352644 9.464879 9.526433 7.360008 11.285958 2.513086 2.512696 9.870127 0.000000 0.2827829 0.1574297 0.1212346 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= 272 272 272 272 272 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 16653 NPrTT= 86478 LenC2= 14261 LenP2D= 44642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 9.49D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 272 272 272 272 272 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1138.20867911710 -1138.23741272280 -0.028733605700 -1138.15110612382 0.086306598975 -1136.69249590077 1.458610223053 -1136.69245138373 0.000044517039 -1136.55965001271 0.132801371017 -1137.61629297225 -1.056642959531 -1134.74123402813 2.875058944112 -1138.53862678005 -3.797392751912 -1138.59722160961 -0.058594829565 -1138.65925182900 -0.062030219394 -1138.69084541433 -0.031593585321 -1138.69395794415 -0.003112529826 -1138.69413731837 -0.000179374216 -1138.69415398939 -0.000016671020 -1138.69416072354 -0.000006734150 -1138.69416127244 -0.000000548904 -1138.69416133687 -0.000000064430 -1138.69416135191 -0.000000015034 -1138.69416135430 -0.000000002392 -1138.69416135475 -0.000000000457 -1138.69416135484 -0.000000000085 -1138.69416135486 -0.000000000020 -1138.69416135 23 1.134364693628e+03 -6.900015660748e+03 2.504699148260e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260588 IEndB= 260588 NGot= 402653184 MDV= 402489043 LenX= 402489043 LenY= 402409078 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.62552742e+00 1.52662582e+00 -3.66496896e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 7 7 7 7 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 1 1 1 1 0.004537829 0.049612880 -0.042926406 0.065685740 -0.035966329 0.023054843 0.111653292 -0.068379703 0.050348935 0.003204678 -0.006856718 0.005910756 -0.011733948 0.005422669 -0.006828283 0.008980755 0.003435414 0.000008691 -0.127020770 0.060776395 -0.040942759 0.004423461 -0.001425190 -0.016036722 0.004446160 -0.011055191 -0.010664343 -0.005224659 -0.047859608 0.037575695 -0.013431738 0.005004126 -0.007929805 -0.050511600 0.037270788 -0.028512636 0.008699360 -0.001934806 0.000216542 -0.000808551 -0.007108373 -0.006432849 -0.001138780 -0.006813191 -0.007939322 0.008581932 0.002002104 0.000187340 -0.002495241 -0.002463834 -0.001618423 0.003952291 -0.009120697 0.004221867 -0.004009954 0.003938249 -0.006798703 0.007378381 0.006534257 0.004773681 -0.011958215 0.000210316 0.002415182 0.004916263 -0.002352745 0.008663348 -0.002634085 0.009787697 -0.001733406 -0.006422596 0.005620847 0.007635672 0.003574897 0.007968745 0.006164083 0.001708480 0.001870954 0.004613283 0.003429350 -0.011348339 0.011838582 -0.003823451 -0.001873007 0.008485498 -0.009339641 0.005685138 0.003199932 0.002939035 -0.000154853 -0.000454160 -0.002431303 -0.004399977 -0.003995447 0.000580723 -0.001327162 -0.000760376 -0.001139527 -0.000241521 -0.003083879 -0.005029903 0.008171600 -0.004596434 0.010893792 -0.004843738 0.000657536 0.001696147 0.002257934 0.001856097 -0.003974927 -0.000393703 0.000797241 0.002699604 -0.000845568 0.003813997 -0.000857963 0.005086022 -0.001087458 -0.001936343 0.002075794 0.002854039 0.001941025 0.004032323 0.003048570 0.127020770 0.022738653 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1138.72310136822 -1138.72313224405 -0.000030875834 -1138.72312908986 0.000003154190 -1138.72313254987 -0.000003460009 -1138.72313272449 -0.000000174616 -1138.72313274324 -0.000000018752 -1138.72313274529 -0.000000002046 -1138.72313274566 -0.000000000375 -1138.72313274570 -0.000000000039 -1138.72313274572 -0.000000000015 -1138.72313275 10 1.133310572179e+03 -6.845139756961e+03 2.477764375852e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260588 IEndB= 260588 NGot= 402653184 MDV= 402489043 LenX= 402489043 LenY= 402409078 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. Fock matrices will be formed incrementally for 20 cycles. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.773267 -18.772300 -18.754613 -14.098868 -14.078617 -14.070296 -14.057776 -10.066333 -10.045856 -10.026415 -9.976424 -9.951159 -9.949902 -9.943684 -9.937706 -9.935454 -9.933383 -9.932983 -9.932652 -9.916566 -9.906763 -9.906114 -9.904897 -9.903986 -9.901600 -1.012042 -1.004023 -0.966572 -0.946717 -0.882866 -0.867130 -0.808751 -0.778171 -0.767550 -0.733318 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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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13251 0.85917 0.97118 0.86936 1.29880 1.03962 1.04435 0.42691 0.29700 0.32306 1.13254 0.85911 0.97692 0.86745 1.09170 1.15391 1.12429 0.25753 0.36822 0.38469 1.13276 0.85886 0.99276 0.93937 1.15591 1.03404 1.08479 0.31890 0.33474 0.37620 1.15917 0.83099 0.82051 0.73546 0.96740 1.05611 1.06697 0.12617 0.21906 0.25183 1.15929 0.83087 0.82888 0.73228 0.95795 1.03118 1.07297 0.09587 0.20508 0.29795 1.15906 0.83127 0.82202 0.76482 0.97784 1.07378 1.10278 0.18399 0.31751 0.38326 1.16011 0.82988 0.92250 0.80103 1.09690 0.83916 0.84996 0.20064 0.14524 0.20884 1.17426 0.81412 0.72626 0.73105 0.81037 0.92604 0.92266 0.10796 0.21611 0.14299 1.17428 0.81413 0.72926 0.74198 0.78916 0.93821 0.92339 0.09618 0.17156 0.19350 1.17443 0.81437 0.79150 0.13792 0.84597 0.83884 0.82332 0.13093 0.07253 0.10448 1.17444 0.81401 0.78232 0.25515 0.91558 0.81887 0.80330 -0.05219 0.05188 0.07165 1.17452 0.81396 0.78991 0.22693 0.90962 0.79501 0.79142 0.03684 0.10788 0.13316 1.17417 0.81396 0.74576 0.42930 0.87807 0.88101 0.88508 0.03020 0.10619 0.15005 1.17438 0.81400 0.75324 0.39118 0.91497 0.83701 0.83724 -0.22772 0.02441 0.00661 1.17440 0.81400 0.75583 0.37781 0.81684 0.90052 0.86406 0.09631 -0.20940 -0.08202 1.17438 0.81402 0.75149 0.56298 0.94426 0.82608 0.84493 0.19937 0.12558 0.10430 1.17437 0.81406 0.74841 0.56087 0.91300 0.84948 0.85565 0.09410 0.24010 0.20794 1.17440 0.81403 0.75398 0.56739 0.79726 0.95193 0.86035 0.17039 0.18559 0.10362 1.17440 0.81403 0.75388 0.56032 0.81160 0.91256 0.88451 0.21851 0.03653 0.22410 1.17442 0.81412 0.75645 0.53983 0.91623 0.83820 0.84716 -0.00832 0.19144 0.16099 1.17442 0.81415 0.75623 0.52893 0.93977 0.82539 0.83690 0.15500 0.09835 0.09073 1.17442 0.81414 0.75533 0.52638 0.81051 0.91302 0.88029 0.21568 -0.04053 0.18470 1.17442 0.81415 0.75500 0.52365 0.80363 0.93677 0.86394 0.16099 0.14521 0.05802 1.17443 0.81416 0.75656 0.54021 0.91507 0.83327 0.85171 0.02079 0.16101 0.16747 1.17443 0.81417 0.75602 0.53337 0.80464 0.92622 0.86865 0.18555 0.06509 0.10862 0.51103 0.23441 0.49889 0.21013 0.50928 0.24104 0.50605 0.23286 0.51349 0.23179 0.51514 0.23653 0.51183 0.21425 0.51369 0.22759 0.48299 0.15824 0.46558 0.16936 0.51473 0.24782 0.51510 0.24914 0.51577 0.25606 0.51613 0.25875 0.51471 0.24687 0.51599 0.25573 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 O O O N N N N 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 H H H H -0.261962 -0.216370 -0.228330 -0.233670 -0.212315 -0.616335 -0.054251 -0.571814 -0.571647 0.265724 0.364991 0.220737 -0.093798 0.474676 0.491637 -0.347399 -0.457988 -0.378930 -0.390450 -0.230522 -0.219868 -0.233951 -0.235783 -0.234670 -0.236760 0.254568 0.290977 0.249686 0.261092 0.254718 0.248330 0.273916 0.258717 0.358773 0.365063 0.237454 0.235764 0.228168 0.225125 0.238413 0.228283 0.00000 -2.74404267e+00 1.86309210e+00 -4.00648482e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.9747 4.7355 -1.0183 8.4916 -123.6160 -162.3524 -145.8575 13.4579 -2.7267 18.4165 20.3260 -18.4104 -1.9156 13.4579 -2.7267 18.4165 -132.8201 129.9895 3.8350 -31.6200 13.8716 36.8829 -1.7505 19.1800 -25.8398 3.9487 -7002.7136 -3856.7210 -1266.1228 -43.2967 255.0750 190.9666 302.0493 223.1916 132.7436 -1823.4514 -1354.2888 -839.2347 173.3499 -16.8776 -21.8223 0 -1138.7231327 5.7E-9 3.895E-5 15.1118807,-13.6877144,-1.4241664,10.0056143,-2.0272137,13.6922374 C01 [X(C18H16N4O3)] -2.7440427 1.8630921 -0.4006485 @ -0.000018777 0.000073259 -0.000023564 0.000111785 -0.000054185 0.000040903 0.000093346 -0.000054818 0.000030354 -0.000024295 0.000006763 0.000007903 -0.000015625 -0.000001115 0.000015322 -0.000133883 0.000127193 -0.000009270 -0.000080098 0.000020742 0.000019718 0.000024587 -0.000028548 -0.000018509 0.000009126 -0.000023653 -0.000009298 0.000000620 -0.000131168 0.000018045 -0.000010068 0.000061672 -0.000034669 -0.000186895 0.000030225 -0.000005795 0.000168132 0.000026962 -0.000051245 -0.000001751 -0.000016478 0.000024815 -0.000002337 0.000009548 -0.000004854 -0.000021455 0.000007117 0.000013918 -0.000003483 0.000017266 0.000018759 0.000012634 0.000022502 0.000013060 0.000013598 -0.000002397 0.000012505 0.000000460 -0.000004273 -0.000005622 0.000013588 -0.000000926 -0.000001435 -0.000007053 0.000001902 -0.000014057 -0.000002172 -0.000006699 -0.000001006 0.000005187 -0.000007308 -0.000007599 0.000002964 -0.000001898 -0.000014324 -0.000001262 -0.000015744 0.000014620 -0.000001717 0.000013806 -0.000002658 -0.000007701 0.000011855 -0.000003828 0.000008935 -0.000004070 0.000011954 -0.000002377 -0.000000985 0.000000079 0.000004784 -0.000002574 0.000005971 -0.000004610 0.000005879 -0.000003512 -0.000001146 -0.000002921 -0.000001704 0.000022191 0.000005445 -0.000027575 0.000035428 -0.000076638 0.000027587 -0.000001616 -0.000001185 -0.000006035 0.000005183 0.000000325 0.000000907 -0.000002115 0.000005659 -0.000007787 0.000001853 -0.000007655 -0.000006806 0.000001310 0.000000432 -0.000007104 -0.000005271 -0.000003311 -0.000008163 320.2175999999998 AuxInfo=1/0/N:24,25,20,21,22,23,16,17,18,19,8,9,14,15,13,11,12,10,6,7,4,5,2,1,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1,24.1,25.1/rA:41O1O1O1NNNN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s5;s1s4s5;s4s6;s2s5;s7s11s12;s8;s9;s14;s14;s15;s15;s16;s17;s18;s19;s20s21;s22s23;s8;s8;s9;s9;s16;s17;s18;s19;s6;s6;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000265523 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H16N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.2175999999998 0 1 AuxInfo=1/0/N:24,25,20,21,22,23,16,17,18,19,8,9,14,15,13,11,12,10,6,7,4,5,2,1,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1,24.1,25.1/rA:41O1O1O1NNNN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s5;s1s4s5;s4s6;s2s5;s7s11s12;s8;s9;s14;s14;s15;s15;s16;s17;s18;s19;s20s21;s22s23;s8;s8;s9;s9;s16;s17;s18;s19;s6;s6;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8949.inp" -scrdir="/scratch/" chk=000265523-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000265523 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 16 16 16 14 14 14 14 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 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 2 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 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 (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| 0.000223 0.000062 0.082035 0.027017 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.246398e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2095.3416548411 282 664 282 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 41 41 41 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 0 320.2175999999998 AuxInfo=1/0/N:24,25,20,21,22,23,16,17,18,19,8,9,14,15,13,11,12,10,6,7,4,5,2,1,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1,24.1,25.1/rA:41O1O1O1NNNN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s5;s1s4s5;s4s6;s2s5;s7s11s12;s8;s9;s14;s14;s15;s15;s16;s17;s18;s19;s20s21;s22s23;s8;s8;s9;s9;s16;s17;s18;s19;s6;s6;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.685458 0.000000 6.408076 2.896902 0.000000 2.342880 4.140727 4.767373 0.000000 2.341541 2.344393 4.381039 2.404913 0.000000 4.716982 4.834503 3.905307 2.374349 4.151415 0.000000 5.542046 3.079134 1.289872 3.652143 3.814423 2.619679 0.000000 2.752852 5.627044 6.058713 1.490783 3.751834 2.835747 4.850348 0.000000 2.789319 2.767206 5.413113 3.775819 1.501930 5.651574 5.093045 4.961896 0.000000 1.263295 3.644170 5.151495 1.440934 1.390445 3.707380 4.282554 2.496061 2.466215 0.000000 3.606917 3.699079 3.561105 1.382679 2.792668 1.358872 2.353993 2.502905 4.293301 2.471116 0.000000 3.696938 1.259160 2.952219 2.884475 1.458784 3.745730 2.580370 4.372445 2.527442 2.536883 2.513096 0.000000 4.145525 2.431311 2.340500 2.448296 2.453376 2.408537 1.412779 3.821677 3.828089 2.882786 1.433235 1.460478 0.000000 3.792819 6.481333 6.588904 2.531738 4.749320 3.078415 5.344029 1.525888 5.952251 3.576114 3.168795 5.243978 4.524937 0.000000 3.411027 3.481222 6.047161 4.514302 2.516621 6.341925 5.779923 5.618674 1.524714 3.269620 5.037139 3.376409 4.597178 6.299433 0.000000 3.916315 6.467792 6.763186 3.051402 4.782558 3.771089 5.618120 2.559117 5.826022 3.757441 3.655968 5.319395 4.778631 1.417778 5.823403 0.000000 5.099419 7.646979 7.355811 3.707940 6.048282 3.538605 6.075155 2.549276 7.309033 4.888829 4.084731 6.408933 5.490585 1.417595 7.709500 2.446512 0.000000 4.682624 3.361492 5.798006 5.343045 3.320621 6.792564 5.780284 6.573188 2.553033 4.302559 5.557636 3.637114 4.847408 7.108168 1.419313 6.506003 8.489559 0.000000 3.349687 4.831228 7.251202 4.922668 3.421199 6.954629 6.831582 5.723031 2.555410 3.667603 5.713847 4.528836 5.577404 6.256483 1.418324 5.636356 7.666787 2.448700 0.000000 5.271180 7.609880 7.652833 4.408927 6.086679 4.680744 6.538495 3.854835 7.089458 5.140601 4.817783 6.517977 5.891314 2.452789 6.910500 1.411082 2.821680 7.452605 6.628020 0.000000 6.204071 8.640245 8.188425 4.891984 7.129198 4.503520 6.942461 3.853383 8.355060 6.021756 5.157611 7.439696 6.488895 2.458593 8.563766 2.828454 1.414552 9.238836 8.425027 2.446332 0.000000 5.628572 4.647582 6.820432 6.356393 4.580291 7.745621 6.819480 7.472245 3.852674 5.381607 6.595363 4.903498 5.972973 7.788482 2.456018 6.963672 9.156583 1.412577 2.825768 7.708238 9.738051 0.000000 4.582187 5.800771 8.092957 6.009584 4.655337 7.890125 7.732017 6.739013 3.855432 4.891037 6.729459 5.598191 6.580737 7.022493 2.456808 6.161783 8.402035 2.827323 1.413378 6.916961 8.972318 2.447363 0.000000 6.278034 8.623984 8.322367 5.176141 7.146722 4.997443 7.149012 4.364768 8.261343 6.127534 5.465241 7.487307 6.662284 2.839310 8.216773 2.451692 2.448255 8.780478 7.973767 1.415586 1.412933 9.089433 8.315454 0.000000 5.590774 5.728111 7.905775 6.650841 5.132309 8.252494 7.728989 7.549090 4.364617 5.631055 7.123575 5.756696 6.754626 7.752440 2.839907 6.807863 9.118918 2.451081 2.450349 7.456413 9.615030 1.414994 1.414476 8.870069 0.000000 3.521823 6.045873 6.193505 2.120215 4.356432 2.796788 4.968632 1.106310 5.614326 3.211284 2.774737 4.811520 4.103601 2.179484 6.460138 3.468645 2.642115 7.412472 6.664530 4.630061 4.053505 8.402192 7.752707 4.866615 8.557769 0.000000 2.152353 5.956081 6.823955 2.067593 3.812200 3.895785 5.684829 1.104109 4.758573 2.429996 3.350309 4.748706 4.507733 2.170983 5.389451 2.929801 3.201604 6.512483 5.289923 4.231692 4.427556 7.384696 6.335395 4.843875 7.310665 1.790284 0.000000 2.421367 3.717868 6.273915 3.962978 2.102802 6.071945 5.849542 4.912486 1.101249 2.552560 4.739045 3.351808 4.516152 6.025956 2.177156 6.015275 7.358304 3.434910 2.685670 7.327248 8.468065 4.608625 4.082191 8.456608 4.869250 5.512654 4.490621 0.000000 3.773145 2.304929 5.145871 4.464124 2.086029 6.069498 5.068561 5.752771 1.101648 3.298478 4.731259 2.540783 3.973839 6.805434 2.176230 6.748395 8.119372 2.716474 3.406330 8.009250 9.198528 4.099964 4.586807 9.151314 4.865646 6.284978 5.641733 1.805024 0.000000 3.266031 5.788444 6.474342 2.825510 4.048179 4.030831 5.434204 2.765995 4.937645 3.140852 3.550140 4.710585 4.444533 2.181047 4.791374 1.096287 3.440962 5.476835 4.568005 2.176700 3.924703 5.904799 5.076102 3.444020 5.725582 3.828004 2.934615 5.170755 5.895263 0.000000 5.442547 7.948433 7.544212 3.987487 6.387185 3.645549 6.255692 2.750848 7.683598 5.222343 4.307997 6.706232 5.729457 2.182781 8.268088 3.442996 1.098375 9.106430 8.299951 3.919942 2.178663 9.887565 9.152740 3.441380 9.911905 2.383560 3.400055 7.659871 8.428096 4.350321 0.000000 5.148430 2.625908 5.049931 5.460958 3.337528 6.639910 5.236098 6.821919 2.745565 4.542766 5.432887 3.232836 4.477331 7.428789 2.175849 6.945022 8.764551 1.096123 3.438795 7.921066 9.560989 2.183749 3.923418 9.185690 3.447193 7.557376 6.890734 3.762523 2.518882 5.988776 9.314110 0.000000 2.743633 5.313176 7.686614 4.706878 3.512239 6.928350 7.133505 5.290442 2.750465 3.414515 5.710666 4.831788 5.789026 5.914341 2.175230 5.429716 7.294894 3.439073 1.096009 6.489856 8.116793 3.921737 2.183181 7.769620 3.445762 6.199275 4.679076 2.457728 3.720237 4.433472 7.863365 4.339000 0.000000 4.885740 5.738989 4.896196 2.639657 4.774817 1.019435 3.615390 2.544024 6.249553 4.069882 2.094664 4.592086 3.345416 2.419391 6.864336 3.282245 2.595123 7.404341 7.300017 4.062755 3.539440 8.275424 8.184414 4.173011 8.638008 2.450650 3.647609 6.569222 6.788720 3.801906 2.706756 7.368653 7.179066 0.000000 5.576607 4.845040 3.300320 3.259952 4.658504 1.030796 2.101705 3.863299 6.139007 4.471921 2.001662 3.936512 2.480663 4.034738 6.816814 4.604851 4.376626 7.088023 7.565166 5.375295 5.189240 8.034839 8.460533 5.638122 8.676440 3.770895 4.912616 6.675601 6.412926 4.835593 4.452370 6.794698 7.649873 1.794175 0.000000 5.721777 7.871528 8.036439 5.091493 6.441648 5.462946 7.022030 4.731024 7.300063 5.627930 5.479666 6.877771 6.384276 3.443199 6.890453 2.173664 3.917015 7.306516 6.513160 1.095339 3.439131 7.361810 6.577844 2.179848 7.011354 5.597153 5.015014 7.600286 8.228924 2.502069 5.015262 7.844962 6.485581 4.958964 6.080202 0.000000 7.191850 9.574117 8.923079 5.820283 8.119940 5.189219 7.677991 4.726219 9.379426 7.008081 6.001682 8.373795 7.339523 3.448771 9.638211 3.923821 2.178276 10.311322 9.510549 3.440956 1.095381 10.820751 10.063246 2.179660 10.705692 4.733167 5.304279 9.472587 10.199142 5.020060 2.504442 10.603871 9.178833 4.183847 5.783827 4.346953 0.000000 6.626872 5.020637 6.961363 7.140212 5.372797 8.295765 7.123310 8.312728 4.727569 6.267068 7.212100 5.450205 6.461196 8.563623 3.446960 7.701620 9.894541 2.175873 3.921564 8.353018 10.413035 1.095804 3.441161 9.713856 2.180434 9.222960 8.315234 5.564095 4.806559 6.680271 10.644091 2.513481 5.017531 8.871186 8.468464 7.944636 11.479482 0.000000 4.993814 6.827644 9.065593 6.585731 5.486579 8.534989 8.622202 7.113289 4.731711 5.507150 7.429565 6.532315 7.437075 7.293296 3.448127 6.373984 8.624310 3.923296 2.177733 7.016185 9.110128 3.441328 1.095985 8.393016 2.179986 8.150635 6.601109 4.778237 5.533249 5.335637 9.405035 5.019387 2.514010 8.720669 9.176222 6.611782 10.182919 4.348018 0.000000 7.305418 9.546788 9.138868 6.241596 8.146714 5.937730 8.006174 5.460011 9.230257 7.169063 6.466633 8.447837 7.609407 3.934584 9.084782 3.443448 3.441885 9.571868 8.791527 2.181603 2.179538 9.765070 9.004140 1.095276 9.492895 5.941554 5.916624 9.454361 10.122781 4.347442 4.346745 9.995488 8.628393 5.116773 6.486348 2.511941 2.513149 10.331114 9.020884 0.000000 6.569426 6.716899 8.766127 7.601297 6.195641 9.122310 8.616208 8.434759 5.460658 6.644596 8.054809 6.771674 7.707965 8.505017 3.935952 7.449863 9.832231 3.444108 3.443861 7.936478 10.207692 2.181701 2.181391 9.346553 1.096049 9.473194 8.197819 5.944962 5.940777 6.396982 10.683839 4.353647 4.352645 9.464879 9.526433 7.360008 11.285958 2.513086 2.512697 9.870127 0.000000 C18H16N4O3 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 0 320.2175999999998 AuxInfo=1/0/N:24,25,20,21,22,23,16,17,18,19,8,9,14,15,13,11,12,10,6,7,4,5,2,1,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1,24.1,25.1/rA:41O1O1O1NNNN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s5;s1s4s5;s4s6;s2s5;s7s11s12;s8;s9;s14;s14;s15;s15;s16;s17;s18;s19;s20s21;s22s23;s8;s8;s9;s9;s16;s17;s18;s19;s6;s6;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2827829 0.1574297 0.1212346 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= 16653 NPrTT= 86478 LenC2= 14261 LenP2D= 44642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 9.49D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 271 271 272 272 272 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1138.21771354765 -1138.15949764634 0.058215901309 -1138.07008070460 0.089416941743 -1136.04194536864 2.028135335955 -1136.04196409578 -0.000018727134 -1135.96710979108 0.074854304700 -1136.89756170228 -0.930451911202 -1133.25149398548 3.646067716802 -1138.30989547651 -5.058401491036 -1138.33261431540 -0.022718838891 -1138.60687724810 -0.274262932697 -1138.69683495370 -0.089957705604 -1138.71701764036 -0.020182686653 -1138.72237700645 -0.005359366095 -1138.72296491116 -0.000587904708 -1138.72308565886 -0.000120747697 -1138.72309981916 -0.000014160304 -1138.72310249435 -0.000002675190 -1138.72310391698 -0.000001422628 -1138.72310417129 -0.000000254307 -1138.72310423340 -0.000000062111 -1138.72310423631 -0.000000002910 -1138.72310423651 -0.000000000205 -1138.72310423661 -0.000000000100 -1138.72310423659 0.000000000022 -1138.72310424 25 1.133310715350e+03 -6.845139783726e+03 2.477764309298e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738160. IVT= 261052 IEndB= 261052 NGot= 939524096 MDV= 143118389 LenX= 143118389 LenY= 143038424 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= 39903 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807489381. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 6.37D+02 1.03D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 2.93D+02 2.58D+00. 123 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 1.37D+00 8.95D-02. 123 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 8.02D-04 2.29D-03. 104 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 2.16D-07 3.26D-05. 20 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 1.89D-11 3.30D-07. 3 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 3.57D-15 6.08D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 619 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.916 7.191 244.005 -14.620 -8.608 184.169 484.942 48.003 523.852 -62.553 -78.681 406.223 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5247.900S Mon Mar 5 03:31:50 2018 -18.77327 -18.77231 -18.75462 -14.09886 -14.07862 -14.07030 -14.05779 -10.06633 -10.04587 -10.02643 -9.97642 -9.95117 -9.94989 -9.94368 -9.93770 -9.93545 -9.93337 -9.93297 -9.93264 -9.91656 -9.90676 -9.90611 -9.90489 -9.90398 -9.90160 -1.01204 -1.00403 -0.96658 -0.94672 -0.88287 -0.86713 -0.80874 -0.77817 -0.76755 -0.73332 -0.70590 -0.70334 -0.67405 -0.67262 -0.65852 -0.64355 -0.60767 -0.57872 -0.57798 -0.56754 -0.55421 -0.54237 -0.52818 -0.50728 -0.49657 -0.48508 -0.47053 -0.46694 -0.45080 -0.44078 -0.43346 -0.42780 -0.41447 -0.41199 -0.40776 -0.40326 -0.40179 -0.39664 -0.39310 -0.38344 -0.37614 -0.37297 -0.36749 -0.35752 -0.34834 -0.34704 -0.34152 -0.33362 -0.32794 -0.32175 -0.31809 -0.30814 -0.29598 -0.27293 -0.26602 -0.25582 -0.25030 -0.24585 -0.22816 -0.22531 -0.22214 -0.22061 -0.15373 -0.11785 -0.07126 -0.06965 -0.06906 -0.04529 -0.04031 -0.03672 0.03572 0.05268 0.06088 0.06747 0.07319 0.08189 0.08515 0.09008 0.09635 0.09966 0.10483 0.10941 0.11934 0.12488 0.12624 0.12987 0.13308 0.13991 0.14283 0.14601 0.15460 0.15818 0.16325 0.16732 0.16911 0.17874 0.18797 0.19287 0.20191 0.20506 0.21834 0.22174 0.22645 0.22923 0.23460 0.23996 0.25034 0.25989 0.26535 0.26969 0.27239 0.28038 0.28298 0.28511 0.29277 0.29723 0.30226 0.30675 0.31436 0.32036 0.32617 0.33201 0.33463 0.33947 0.34355 0.34655 0.34732 0.35452 0.36183 0.36583 0.36907 0.37550 0.38026 0.38270 0.38868 0.39269 0.39319 0.40135 0.40561 0.41315 0.41488 0.42179 0.43136 0.43205 0.43693 0.44203 0.45107 0.45657 0.45853 0.46900 0.47263 0.48023 0.48892 0.49439 0.49994 0.51777 0.51998 0.52964 0.53891 0.55695 0.57796 0.58229 0.59360 0.60128 0.60281 0.60969 0.61336 0.62521 0.63401 0.63774 0.64919 0.65902 0.66915 0.67540 0.68058 0.69404 0.69737 0.71313 0.72338 0.73857 0.75575 0.76340 0.76542 0.79610 0.80369 0.81327 0.82750 0.84220 0.84859 0.86698 0.88164 0.89337 0.89645 0.91212 0.92356 0.92982 0.95163 0.96790 0.97532 0.98453 0.98876 1.00549 1.01071 1.03079 1.03201 1.04882 1.06175 1.08236 1.11376 1.12367 1.13415 1.14824 1.15808 1.16120 1.17800 1.19134 1.20316 1.24554 1.25864 1.28279 1.30813 1.33319 1.35390 1.36304 1.46139 1.46573 1.47520 1.54673 1.56014 1.68129 1.71278 1.75324 22.25753 22.31262 22.33444 22.38751 22.50293 22.52914 22.53416 22.55381 22.56513 22.58819 22.61176 22.62756 22.65405 22.66049 22.67599 22.69088 22.74751 22.77832 31.43071 31.45414 31.49642 31.52298 41.51268 41.53908 41.57174 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 O O O N N N N 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 H H H H -0.261952 -0.216298 -0.228315 -0.233585 -0.212361 -0.616213 -0.054259 -0.571748 -0.571607 0.265841 0.364685 0.220572 -0.093726 0.474638 0.491553 -0.347128 -0.458021 -0.378848 -0.390263 -0.230545 -0.219893 -0.233907 -0.235790 -0.234678 -0.236756 0.254552 0.290947 0.249674 0.261101 0.254550 0.248327 0.273863 0.258576 0.358776 0.365066 0.237460 0.235767 0.228131 0.225111 0.238420 0.228281 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 O O O N N N N C C C C C C C C C C C C C C C C C C -0.261952 -0.216298 -0.228315 -0.233585 -0.212361 0.107630 -0.054259 -0.026248 -0.060833 0.265841 0.364685 0.220572 -0.093726 0.474638 0.491553 -0.092579 -0.209694 -0.104984 -0.131687 0.006915 0.015873 -0.005776 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