Gaussian 09 GINC-KIMIK2027 CBGUSER 000096763 EM64L-G09RevD.01 29-Jun-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 288.2154999999998 0 1 AuxInfo=1/0/N:23,16,15,22,21,12,11,20,9,10,18,8,17,6,5,14,7,19,13,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:39O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;s5s7;s6;s7s9;s5;s6;s1s3s7;;s11;s12s15;;s14s17;s2s4s14;s14;s17;s20s21;s17;s8;s9;s10;s11;s12;s15;s16;s18;s20;s3;s21;s4;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22059.inp" -scrdir="/scratch/" chk=000096763.chk nprocshared=4 mem=7GB #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 000096763 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 16 16 14 14 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 1 1 1 1 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 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 2 2 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 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 (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 1 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 9 9 10 11 11 12 12 14 14 14 15 15 16 17 17 17 18 20 20 21 21 22 23 23 23 13 19 4 13 33 19 35 6 8 11 9 12 8 10 13 24 10 25 26 15 27 16 28 18 19 20 16 29 30 18 21 23 31 22 32 22 34 36 37 38 39 1.2445 1.2285 1.3751 1.3958 1.0146 1.3818 1.0142 1.4152 1.4044 1.4044 1.4045 1.4045 1.3951 1.3918 1.4543 1.0888 1.3952 1.0881 1.0862 1.3952 1.0881 1.3951 1.0881 1.3793 1.486 1.3794 1.3918 1.0861 1.0861 1.3948 1.395 1.4916 1.0865 1.3948 1.085 1.3949 1.0867 1.0862 1.0945 1.0953 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 13 3 3 19 6 6 8 5 5 9 8 8 10 5 5 7 6 6 10 7 7 9 5 5 15 6 6 16 1 1 3 18 18 19 11 11 16 12 12 15 18 18 21 14 14 17 2 2 4 14 14 22 17 17 22 20 20 21 17 17 17 37 37 38 3 3 3 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 23 23 23 13 33 33 19 35 35 8 11 11 9 12 12 10 13 13 7 24 24 10 25 25 9 26 26 15 27 27 16 28 28 3 7 7 19 20 20 16 29 29 15 30 30 21 23 23 17 31 31 4 14 14 22 32 32 22 34 34 21 36 36 37 38 39 38 39 39 119.8675 115.9305 124.042 118.6879 116.0829 125.0322 119.2668 119.2746 121.4586 119.2871 119.276 121.4369 120.0487 120.002 119.9493 120.6848 119.3708 119.9437 120.6741 120.5053 118.8196 120.0385 122.3318 117.6079 120.6794 120.5527 118.7679 120.6858 120.5302 118.784 122.4979 120.6336 116.8638 118.8786 122.2775 118.8439 120.0471 119.9425 120.0104 120.0371 119.9544 120.0085 120.0006 120.0199 119.9795 118.8615 121.3737 119.7634 124.9483 119.3625 115.6839 118.862 123.3285 117.7806 119.9962 120.718 119.2858 120.0022 120.0258 119.9706 110.0706 111.0534 111.2509 108.7551 108.6245 106.9848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 33 33 4 4 33 33 3 3 35 35 8 8 11 11 6 6 11 11 6 6 8 8 5 5 12 12 5 5 9 9 10 10 13 13 8 8 13 13 8 8 10 10 6 6 25 25 5 5 27 27 6 6 28 28 19 19 20 20 18 18 20 20 18 18 19 19 11 11 29 29 21 21 23 23 18 18 23 23 18 18 18 21 21 21 14 14 32 32 17 17 34 34 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 4 4 4 4 13 13 13 13 19 19 19 19 6 6 6 6 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 8 8 8 8 10 10 10 10 13 13 13 13 10 10 10 10 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 16 16 16 16 18 18 18 18 21 21 21 21 23 23 23 23 23 23 22 22 22 22 22 22 22 22 19 35 19 35 1 7 1 7 2 14 2 14 9 12 9 12 7 24 7 24 15 27 15 27 10 25 10 25 16 28 16 28 5 24 5 24 9 26 9 26 1 3 1 3 7 26 7 26 16 29 16 29 15 30 15 30 17 31 17 31 2 4 2 4 22 32 22 32 12 30 12 30 14 31 14 31 22 34 22 34 37 38 39 37 38 39 21 36 21 36 20 36 20 36 -152.5682 32.2735 31.845 -143.3133 0.0082 -179.2018 175.2176 -3.9923 0.0039 -179.1548 174.6918 -4.4669 0.0013 -179.9926 179.9872 -0.0067 -0.0236 -179.7235 179.9908 0.2909 0.0172 -179.9895 -179.9971 -0.0038 0.0072 -179.6218 -179.999 0.3719 -0.0095 179.9977 179.9968 0.0039 0.0375 179.7357 179.9713 -0.3305 -0.0288 178.2347 -179.9626 -1.6991 -26.2229 153.0027 153.711 -27.0635 0.0065 -178.3377 179.6417 1.2975 -0.0116 179.9909 179.995 -0.0025 0.0153 -179.9957 -179.9918 -0.0028 179.9972 -0.4292 -0.0056 179.5679 -26.2077 153.0011 153.7951 -26.9962 0.0101 178.0083 -179.9927 -1.9945 -0.0047 -179.9937 179.9927 0.0038 -0.0015 -179.582 -179.958 0.4615 0.0037 179.9948 179.9603 -0.0487 -87.426 33.0674 152.1158 92.6175 -146.8892 -27.8407 -0.0076 179.5744 -178.1172 1.4649 0.0009 -179.5814 -179.9903 0.4274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 234 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 11053 LenP2D= 34937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.39D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00120 0.00264 0.00625 0.01285 0.01643 0.01702 0.01821 0.01910 0.01922 0.01979 0.01995 0.02007 0.02064 0.02087 0.02089 0.02093 0.02097 0.02100 0.02107 0.02153 0.02157 0.02161 0.02167 0.02168 0.02179 0.02188 0.02202 0.02251 0.02280 0.02367 0.02561 0.04621 0.04795 0.07139 0.07298 0.14224 0.14708 0.15428 0.15894 0.15987 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16009 0.16025 0.16079 0.16102 0.16227 0.21899 0.21964 0.22003 0.22197 0.22384 0.22582 0.23270 0.23536 0.23594 0.24332 0.24535 0.24643 0.24908 0.25083 0.25406 0.26647 0.27243 0.31805 0.33500 0.34169 0.34198 0.34316 0.34785 0.34955 0.35029 0.35036 0.35069 0.35172 0.35215 0.35267 0.35270 0.35310 0.35477 0.35775 0.38424 0.40067 0.41364 0.41860 0.42466 0.43100 0.43809 0.44235 0.44896 0.45377 0.45602 0.45734 0.45782 0.45968 0.46287 0.46432 0.46769 0.47471 0.48249 0.48924 0.49598 0.51050 0.51897 0.85686 0.89590 RFO step: Lambda=-7.42167348D-09. 1 2 3 0.00206350 0.00000267 0.00000000 0.00000223 0.00000009 0.00000009 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 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 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 2.42158 2.42142 2.63592 2.61247 1.93716 2.61200 1.93714 2.73982 2.70017 2.71179 2.71170 2.70754 2.64788 2.71922 2.82248 2.07076 2.63215 2.07156 2.07094 2.63898 2.07163 2.64091 2.07202 2.67838 2.82572 2.68410 2.70658 2.06983 2.07022 2.67278 2.68230 2.86948 2.07075 2.66424 2.07145 2.67103 2.07257 2.06993 2.09252 2.08572 2.08650 2.05633 1.96679 2.26006 2.05622 1.96801 2.25894 2.07841 2.07721 2.12757 2.07079 2.07889 2.13351 2.08428 2.04288 2.15603 2.11744 2.10353 2.06221 2.11387 2.07503 2.09428 2.10158 2.11331 2.06830 2.10545 2.07487 2.10286 2.10470 2.07731 2.10117 2.07332 2.16153 2.04833 2.03810 2.08516 2.15991 2.09940 2.09792 2.08586 2.10072 2.09682 2.08565 2.06379 2.10879 2.11049 2.11991 2.05259 2.11068 2.07243 2.16033 2.05042 2.08709 2.12571 2.07037 2.10914 2.08535 2.08870 2.10127 2.08976 2.09215 1.93531 1.94537 1.94705 1.87183 1.87292 1.88801 3.14048 0.00289 0.00123 -3.13636 -0.00108 3.14064 3.13772 -0.00375 -0.00225 3.14040 3.13456 -0.00597 -0.00038 3.14156 3.14120 -0.00005 -0.00004 3.14140 3.14158 -0.00017 0.00003 -3.14154 -3.14159 0.00003 0.00036 -3.14085 -3.14158 0.00039 0.00002 3.14159 -3.14122 0.00035 0.00046 -3.14098 3.14157 0.00013 -0.00048 3.13965 -3.14155 -0.00142 -0.00669 3.13477 3.13439 -0.00733 0.00006 -3.14010 3.14128 0.00111 0.00004 -3.14154 -3.14158 0.00002 0.00004 -3.14154 -3.14152 0.00008 3.14060 0.00029 0.00405 -3.13626 -0.01790 3.12258 3.11842 -0.02429 -0.00042 3.13446 -3.13660 -0.00173 -0.00007 3.14151 3.14150 -0.00010 -0.00672 3.13354 3.11811 -0.02481 0.00591 -3.13381 -3.11891 0.02456 -1.56398 0.52007 2.63267 1.56041 -2.63873 -0.52613 -0.00034 3.13612 -3.13543 0.00103 -0.00247 -3.13892 3.13724 0.00079 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00014 -0.00013 0.00027 -0.00006 -0.00020 0.00026 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00003 0.00005 -0.00008 -0.00004 0.00001 0.00003 -0.00002 0.00003 -0.00001 0.00000 -0.00010 0.00010 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00005 -0.00003 0.00008 0.00006 0.00001 -0.00006 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00003 -0.00004 -0.00002 0.00004 -0.00003 -0.00003 -0.00006 0.00008 0.00000 -0.00007 0.00007 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00010 -0.00006 -0.00002 0.00049 0.00031 0.00023 0.00005 -0.00021 -0.00010 0.00010 0.00021 0.00018 0.00010 0.00039 0.00031 -0.00009 -0.00006 -0.00010 -0.00007 0.00005 0.00007 0.00005 0.00007 0.00004 0.00003 0.00003 0.00003 0.00005 0.00008 0.00002 0.00005 0.00004 0.00005 0.00007 0.00008 0.00004 0.00002 0.00006 0.00004 -0.00008 -0.00017 -0.00010 -0.00019 -0.00035 -0.00047 -0.00034 -0.00045 0.00004 0.00012 0.00001 0.00010 0.00002 0.00005 0.00002 0.00005 0.00001 0.00003 0.00000 0.00002 0.00009 0.00001 -0.00012 -0.00020 0.00220 0.00229 0.00242 0.00251 0.00006 0.00026 -0.00017 0.00004 -0.00004 -0.00006 -0.00007 -0.00009 0.00009 0.00019 0.00009 0.00018 -0.00002 -0.00009 -0.00002 -0.00008 -0.00473 -0.00461 -0.00466 -0.00474 -0.00461 -0.00467 0.00001 0.00013 -0.00018 -0.00007 -0.00003 -0.00015 0.00003 -0.00008 2.42167 2.42151 2.63607 2.61247 1.93719 2.61193 1.93719 2.73979 2.70016 2.71181 2.71169 2.70757 2.64789 2.71921 2.82240 2.07075 2.63216 2.07156 2.07093 2.63896 2.07163 2.64089 2.07202 2.67836 2.82571 2.68411 2.70661 2.06983 2.07022 2.67278 2.68231 2.86949 2.07073 2.66424 2.07145 2.67101 2.07258 2.06993 2.09251 2.08569 2.08653 2.05619 1.96666 2.26033 2.05616 1.96781 2.25920 2.07843 2.07722 2.12754 2.07081 2.07888 2.13350 2.08430 2.04293 2.15595 2.11740 2.10354 2.06224 2.11385 2.07506 2.09428 2.10158 2.11321 2.06840 2.10545 2.07486 2.10287 2.10470 2.07729 2.10119 2.07327 2.16150 2.04841 2.03816 2.08517 2.15984 2.09939 2.09795 2.08585 2.10073 2.09683 2.08563 2.06379 2.10881 2.11045 2.11989 2.05264 2.11065 2.07241 2.16028 2.05050 2.08709 2.12564 2.07043 2.10914 2.08535 2.08869 2.10126 2.08977 2.09215 1.93533 1.94535 1.94704 1.87193 1.87286 1.88798 3.14096 0.00320 0.00145 -3.13631 -0.00129 3.14054 3.13782 -0.00354 -0.00207 3.14050 3.13495 -0.00566 -0.00047 3.14150 3.14110 -0.00012 0.00001 3.14147 -3.14156 -0.00010 0.00006 -3.14151 -3.14155 0.00006 0.00041 -3.14078 -3.14156 0.00043 0.00006 -3.14154 -3.14115 0.00043 0.00050 -3.14096 -3.14156 0.00016 -0.00057 3.13948 3.14153 -0.00161 -0.00704 3.13430 3.13406 -0.00778 0.00010 -3.13998 3.14129 0.00120 0.00005 -3.14150 -3.14156 0.00007 0.00006 -3.14151 -3.14152 0.00010 3.14070 0.00030 0.00393 -3.13647 -0.01570 3.12486 3.12084 -0.02179 -0.00036 3.13472 -3.13677 -0.00169 -0.00012 3.14145 3.14143 -0.00019 -0.00663 3.13373 3.11820 -0.02462 0.00589 -3.13389 -3.11893 0.02448 -1.56871 0.51546 2.62801 1.55567 -2.64334 -0.53080 -0.00033 3.13624 -3.13561 0.00096 -0.00251 -3.13907 3.13727 0.00071 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.013933 0.002063 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -7.929636e-08 Optimization completed on the basis of negligible forces. -- 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 1 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 9 9 10 11 11 12 12 14 14 14 15 15 16 17 17 17 18 20 20 21 21 22 23 23 23 13 19 4 13 33 19 35 6 8 11 9 12 8 10 13 24 10 25 26 15 27 16 28 18 19 20 16 29 30 18 21 23 31 22 32 22 34 36 37 38 39 1.2814 1.2814 1.3949 1.3825 1.0251 1.3822 1.0251 1.4498 1.4289 1.435 1.435 1.4328 1.4012 1.4389 1.4936 1.0958 1.3929 1.0962 1.0959 1.3965 1.0963 1.3975 1.0965 1.4173 1.4953 1.4204 1.4323 1.0953 1.0955 1.4144 1.4194 1.5185 1.0958 1.4099 1.0962 1.4134 1.0968 1.0954 1.1073 1.1037 1.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 13 3 3 19 6 6 8 5 5 9 8 8 10 5 5 7 6 6 10 7 7 9 5 5 15 6 6 16 1 1 3 18 18 19 11 11 16 12 12 15 18 18 21 14 14 17 2 2 4 14 14 22 17 17 22 20 20 21 17 17 17 37 37 38 3 3 3 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 23 23 23 13 33 33 19 35 35 8 11 11 9 12 12 10 13 13 7 24 24 10 25 25 9 26 26 15 27 27 16 28 28 3 7 7 19 20 20 16 29 29 15 30 30 21 23 23 17 31 31 4 14 14 22 32 32 22 34 34 21 36 36 37 38 39 38 39 39 117.8192 112.6887 129.4919 117.813 112.7589 129.4277 119.084 119.0154 121.9006 118.6476 119.1114 122.241 119.4204 117.0485 123.5312 121.3204 120.5235 118.1561 121.1158 118.8905 119.9937 120.4117 121.0835 118.5047 120.6336 118.8811 120.4853 120.5903 119.0214 120.3883 118.7927 123.8466 117.3608 116.7747 119.471 123.7536 120.2868 120.2019 119.5113 120.3625 120.1388 119.4987 118.2462 120.8246 120.9221 121.4619 117.6048 120.9333 118.7416 123.7779 117.4805 119.5816 121.7941 118.6232 120.8447 119.4818 119.6735 120.3937 119.7345 119.8711 110.8852 111.4616 111.5579 107.2481 107.3105 108.1747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 33 33 4 4 33 33 3 3 35 35 8 8 11 11 6 6 11 11 6 6 8 8 5 5 12 12 5 5 9 9 10 10 13 13 8 8 13 13 8 8 10 10 6 6 25 25 5 5 27 27 6 6 28 28 19 19 20 20 18 18 20 20 18 18 19 19 11 11 29 29 21 21 23 23 18 18 23 23 18 18 18 21 21 21 14 14 32 32 17 17 34 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 4 4 4 4 13 13 13 13 19 19 19 19 6 6 6 6 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 8 8 8 8 10 10 10 10 13 13 13 13 10 10 10 10 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 16 16 16 16 18 18 18 18 21 21 21 21 23 23 23 23 23 23 22 22 22 22 22 22 22 19 35 19 35 1 7 1 7 2 14 2 14 9 12 9 12 7 24 7 24 15 27 15 27 10 25 10 25 16 28 16 28 5 24 5 24 9 26 9 26 1 3 1 3 7 26 7 26 16 29 16 29 15 30 15 30 17 31 17 31 2 4 2 4 22 32 22 32 12 30 12 30 14 31 14 31 22 34 22 34 37 38 39 37 38 39 21 36 21 36 20 36 20 179.9361 0.1655 0.0702 -179.7004 -0.0618 179.9454 179.7779 -0.215 -0.1291 179.9318 179.597 -0.3421 -0.0215 179.9981 179.9773 -0.0031 -0.0021 179.9892 -180.0009 -0.0096 0.0016 -179.9969 -179.9997 0.0018 0.0207 -179.9577 -179.9995 0.0221 0.0011 -180.0002 -179.9786 0.0201 0.0266 -179.9649 -180.0013 0.0073 -0.0275 179.8887 180.0022 -0.0815 -0.3833 179.6091 179.5876 -0.42 0.0037 -179.9147 179.9819 0.0635 0.0021 -179.9971 -179.9995 0.0014 0.0026 -179.9969 -179.9961 0.0044 179.9434 0.0169 0.2319 -179.6946 -1.0253 178.9104 178.6725 -1.3917 -0.0238 179.5913 -179.714 -0.0989 -0.0042 179.9953 179.995 -0.0056 -0.3853 179.5388 178.6546 -1.4214 0.3387 -179.5538 -178.7002 1.4073 -89.6093 29.7979 150.841 89.4047 -151.1881 -30.1449 -0.0196 179.6862 -179.6469 0.0589 -0.1416 -179.847 179.7506 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 288.2154999999998 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13246 0.85924 0.96934 0.85353 1.31069 1.04712 1.04005 0.45687 0.22442 0.37337 1.13244 0.85926 0.96918 0.84544 1.31451 1.05565 1.03881 0.45330 0.21595 0.37025 1.15909 0.83118 0.82478 0.71174 0.88471 1.03245 1.19855 0.10228 0.16718 0.44253 1.15908 0.83117 0.82624 0.70608 0.88367 1.03419 1.20299 0.09702 0.15561 0.44269 1.17427 0.81375 0.75939 0.38252 0.94209 0.92450 0.78666 -0.09375 -0.27379 0.18674 1.17428 0.81378 0.76156 0.37970 0.94167 0.92522 0.78207 -0.07615 -0.28505 0.17800 1.17425 0.81386 0.75607 0.40505 0.91793 0.93163 0.80867 -0.08935 -0.25826 0.19990 1.17433 0.81385 0.75132 0.59828 0.92407 0.95308 0.75208 0.14691 0.23442 0.22139 1.17434 0.81395 0.75167 0.55170 0.92720 0.93866 0.76426 0.09909 0.18573 0.23733 1.17431 0.81398 0.74778 0.56828 0.94470 0.92325 0.77674 0.17318 0.06717 0.23651 1.17435 0.81398 0.75411 0.54186 0.92675 0.94016 0.76314 0.07248 0.19833 0.23745 1.17435 0.81399 0.75348 0.53891 0.92329 0.94045 0.76726 0.05841 0.20465 0.24179 1.17442 0.81393 0.78997 0.20883 0.91230 0.85833 0.76518 0.09073 0.07041 0.16757 1.17428 0.81384 0.75913 0.39402 0.91249 0.93469 0.80430 -0.06964 -0.22275 0.18763 1.17437 0.81410 0.75576 0.51506 0.93984 0.92550 0.76306 0.09179 0.03083 0.23513 1.17438 0.81410 0.75623 0.51696 0.94680 0.92047 0.75939 0.13592 -0.00881 0.22750 1.17437 0.81398 0.76187 0.34232 0.92352 0.91761 0.75976 -0.17918 -0.18291 0.19403 1.17431 0.81390 0.75044 0.56999 0.92383 0.95137 0.77389 0.11120 0.24526 0.21692 1.17441 0.81396 0.79064 0.20541 0.91462 0.86292 0.76311 0.09475 0.06482 0.16590 1.17430 0.81401 0.74940 0.55018 0.94082 0.92533 0.78829 0.15090 0.07427 0.23423 1.17436 0.81403 0.75483 0.52906 0.94124 0.91858 0.77235 0.20902 0.07592 0.22489 1.17438 0.81408 0.75642 0.50627 0.92342 0.93956 0.76153 -0.03590 0.16249 0.23012 1.17415 0.81430 0.72533 0.71813 0.90533 0.92101 0.93153 0.18410 0.21164 0.22575 0.51392 0.20628 0.51924 0.23577 0.52078 0.23320 0.51930 0.23187 0.51962 0.23472 0.52000 0.24222 0.52011 0.24246 0.51480 0.20619 0.52122 0.23227 0.48749 0.16269 0.52009 0.23580 0.48592 0.16121 0.52065 0.24341 0.51167 0.24925 0.51317 0.25451 0.51384 0.26047 -0.2066 -0.2211 2.3103 2.3301 -91.6260 -129.4259 -139.0541 8.4607 2.6369 1.2223 28.4093 -9.3906 -19.0188 8.4607 2.6369 1.2223 -2.1824 4.2610 -3.7043 -27.8847 15.3586 29.6312 1.9838 0.0836 4.9002 -25.9862 -14304.8713 -1185.6573 -232.5095 56.1491 -11.2004 102.4726 13.4084 5.0812 -3.2918 -2774.2470 -3127.4640 -254.5255 7.0018 -11.5396 -10.7927 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 0 288.2154999999998 AuxInfo=1/0/N:23,16,15,22,21,12,11,20,9,10,18,8,17,6,5,14,7,19,13,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:39O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;s5s7;s6;s7s9;s5;s6;s1s3s7;;s11;s12s15;;s14s17;s2s4s14;s14;s17;s20s21;s17;s8;s9;s10;s11;s12;s15;s16;s18;s20;s3;s21;s4;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.757963 0.000000 2.293426 2.651487 0.000000 2.652928 2.292531 1.394868 0.000000 4.279260 7.360483 4.922648 6.158515 0.000000 5.149607 7.295730 5.173252 6.531018 1.449848 0.000000 2.450504 4.931934 2.457638 3.735251 2.467089 2.862861 0.000000 2.850442 6.283860 3.712251 4.847506 1.428869 2.481480 1.401197 0.000000 4.907703 6.122603 4.315898 5.710625 2.481143 1.434972 2.457607 2.832387 0.000000 3.760011 4.837510 2.923973 4.318833 2.850975 2.462725 1.438947 2.452496 1.392874 0.000000 5.176040 8.716898 6.199645 7.349509 1.435016 2.485890 3.786051 2.503607 3.788403 4.285769 0.000000 6.546345 8.606553 6.584900 7.952414 2.485181 1.432767 4.295353 3.785008 2.511100 3.781805 2.842949 0.000000 1.281446 4.033165 1.382461 2.378384 3.804890 4.355224 1.493594 2.469326 3.847034 2.583756 4.971191 5.787078 0.000000 4.936750 2.451193 3.737669 2.460470 8.611979 8.905528 6.170129 7.307796 7.954627 6.573017 9.809158 10.307484 4.838506 0.000000 6.537145 9.800490 7.382107 8.600418 2.460021 2.850603 4.927104 3.774958 4.285155 5.125294 1.396489 2.455178 6.230631 11.058651 0.000000 7.129064 9.751056 7.548080 8.866317 2.850029 2.458410 5.132903 4.278650 3.782286 4.921089 2.453367 1.397509 6.575678 11.284528 1.432261 0.000000 7.373117 4.267598 6.158910 4.927458 11.064526 11.290359 8.610574 9.774373 10.255489 8.899706 12.276839 12.670679 7.305711 2.470196 13.516726 13.698473 0.000000 6.301983 2.853312 4.858751 3.726859 9.781232 9.937875 7.316064 8.533983 8.869255 7.525408 11.035938 11.304093 6.079994 1.417336 12.240290 12.362812 1.414374 0.000000 4.034343 1.281359 2.378092 1.382211 7.300722 7.487773 4.835359 6.066322 6.485157 5.113275 8.564775 8.872923 3.631540 1.495307 9.760044 9.897579 3.803022 2.480776 0.000000 4.849220 3.745029 4.317574 2.922807 8.909923 9.415185 6.574056 7.524564 8.633265 7.241416 9.974824 10.844078 5.117991 1.420363 11.296324 11.692755 2.854500 2.450943 2.571678 0.000000 7.292514 5.103135 6.505576 5.151392 11.276675 11.675859 8.883069 9.915883 10.770241 9.383732 12.388218 13.090451 7.471786 2.826195 13.690669 14.015870 1.419414 2.432162 4.319290 2.449885 0.000000 6.157855 4.896926 5.725479 4.331076 10.288678 10.821323 7.975193 8.891584 10.041238 8.648970 11.318458 12.251094 6.509972 2.445861 12.655195 13.085285 2.463705 2.813670 3.844926 1.409854 1.413447 0.000000 8.797776 5.203344 7.404380 6.267700 12.326363 12.439804 9.859951 11.084471 11.318152 10.003541 13.586329 13.784598 8.629039 3.861578 14.786035 14.878074 1.518462 2.550915 5.027281 4.372794 2.556479 3.857772 0.000000 2.469601 6.646982 3.997219 4.896015 2.198388 3.482164 2.147834 1.095799 3.927856 3.437645 2.757428 4.678686 2.622875 7.309411 4.147047 4.938867 9.772248 8.621854 6.219966 7.316519 9.755785 8.625826 11.155438 0.000000 5.879345 6.404070 4.980488 6.359215 3.472239 2.186514 3.452951 3.928608 1.096222 2.160650 4.667982 2.740568 4.740423 8.449598 4.925927 4.131314 10.639590 9.231436 6.956435 9.260955 11.275385 10.655890 11.594027 5.024046 0.000000 4.123139 4.000592 2.635777 3.964503 3.946745 3.444533 2.213560 3.451644 2.144297 1.095893 5.381392 4.653429 2.846341 5.985845 6.189955 5.884902 8.195520 6.793589 4.492544 6.830338 8.811507 8.215201 9.203707 4.348656 2.463912 0.000000 4.987793 8.998627 6.388123 7.397346 2.186481 3.475614 4.127633 2.731341 4.664131 4.921982 1.096260 3.939205 5.060526 9.828447 2.169167 3.451718 12.294623 11.122814 8.691211 9.836822 12.279838 11.129514 13.664243 2.528566 5.620998 6.004953 0.000000 7.305080 8.811707 7.040851 8.432727 3.475925 2.186169 4.934883 4.663800 2.742108 4.129114 3.939415 1.096466 6.417936 10.696723 3.452718 2.169226 12.986237 11.593147 9.225606 11.352663 13.511746 12.762261 14.014765 5.631786 2.514025 4.811619 5.035670 0.000000 7.311379 10.814874 8.342956 9.512879 3.454533 3.945814 5.904402 4.665451 5.380450 6.196411 2.165364 3.440088 7.134548 11.973004 1.095309 2.190116 14.439776 13.190435 10.715127 12.131051 14.549861 13.465630 15.740219 4.856634 6.003405 7.269243 2.503635 4.348757 0.000000 8.224566 10.736525 8.599671 9.931940 3.945459 3.452604 6.204448 5.374143 4.673186 5.899297 3.438581 2.165777 7.658548 12.337278 2.190148 1.095514 14.737296 13.389564 10.934367 12.772958 15.083258 14.168327 15.891840 6.016945 4.839895 6.810822 4.348465 2.502219 2.511240 0.000000 6.650339 2.463004 4.893168 3.998879 9.758795 9.754442 7.301935 8.603803 8.582601 7.298968 11.079804 11.069308 6.218678 2.156136 12.212273 12.207329 2.189655 1.095791 2.624063 3.429047 3.437559 3.908960 2.779808 8.827992 8.821426 6.452691 11.273293 11.258244 13.205822 13.198089 0.000000 4.023263 4.121758 3.977367 2.646286 8.223357 8.864555 6.001795 6.808480 8.222280 6.849690 9.197534 10.296913 4.510673 2.204457 10.549821 11.049546 3.950302 3.457454 2.845833 1.096166 3.432406 2.161005 5.468569 6.483517 8.951544 6.598071 8.976727 10.890478 11.333889 12.140363 4.347839 0.000000 3.270276 2.191108 1.025099 2.024737 5.174295 5.135962 2.773021 4.155645 4.049315 2.701406 6.544982 6.482658 2.182789 3.939609 7.609915 7.582770 6.206395 4.825194 2.450872 4.801274 6.765761 6.174588 7.306053 4.654738 4.512403 2.051243 6.886236 6.784144 8.628627 8.586902 4.628815 4.663549 0.000000 8.283339 6.175488 7.590279 6.226688 12.328125 12.756320 9.951275 10.954911 11.863701 10.476098 13.413378 14.173934 8.525073 3.922929 14.729160 15.083597 2.179431 3.428156 5.415920 3.439763 1.096759 2.176142 2.761613 10.752461 12.372082 9.908193 13.268255 14.604741 15.570548 16.154810 4.351239 4.328583 7.862450 0.000000 2.193896 3.269199 2.025528 1.025089 6.213417 6.801430 3.939102 4.819384 6.169225 4.808237 7.268902 8.234145 2.452341 2.775272 8.589413 9.017401 5.185066 4.172532 2.181985 2.707445 5.125996 4.075384 6.627160 4.636621 6.935539 4.655085 7.164558 8.825225 9.427342 10.104074 4.658774 2.067404 2.891068 6.144538 0.000000 6.447877 5.869988 6.379050 4.997965 10.687420 11.341927 8.479200 9.266640 10.669466 9.286992 11.618128 12.774460 6.988695 3.438825 12.984767 13.520746 3.452672 3.909010 4.738570 2.172417 2.177119 1.095361 4.732267 8.877847 11.356004 8.952827 11.328696 13.355647 13.733891 14.612870 5.004297 2.478274 6.945593 2.501952 4.541523 0.000000 9.209639 5.585552 7.800185 6.694654 12.687952 12.780131 10.233861 11.461068 11.648315 10.350341 13.951146 14.112176 9.025542 4.353338 15.139243 15.214122 2.175017 3.080129 5.461058 4.867323 3.083869 4.349237 1.107312 11.544117 11.901829 9.539796 14.039425 14.324861 16.096225 16.219818 3.214467 5.942036 7.677393 3.194014 7.063751 5.181244 0.000000 8.976640 4.967679 7.372152 6.366841 12.256794 12.253680 9.796989 11.080360 11.062248 9.796312 13.565609 13.557083 8.665660 4.113560 14.711607 14.707521 2.179516 2.715102 5.041610 4.890925 3.429448 4.612308 1.103713 11.248918 11.247778 8.924631 13.723391 13.711705 15.698728 15.692303 2.535519 5.971873 7.137046 3.756051 6.866000 5.561696 1.780192 0.000000 9.515821 6.152858 8.255682 7.062339 13.170992 13.336249 10.710462 11.899792 12.243010 10.914763 14.402213 14.694420 9.435253 4.619102 15.626873 15.763210 2.181035 3.424146 5.885215 4.893289 2.723234 4.115942 1.104128 11.914324 12.545585 10.141527 14.434501 14.950242 16.562135 16.787423 3.772554 5.964487 8.216765 2.519913 7.328655 4.817474 1.781240 1.788158 0.000000 1.1243103 0.0762627 0.0714535 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= 242 242 242 242 242 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 10960 LenP2D= 34487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.63D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 239 240 240 240 240 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -991.827155228573 -991.607074411039 0.220080817533 -992.160861323340 -0.553786912301 -992.256790974801 -0.095929651460 -992.277061899451 -0.020270924651 -992.280866808811 -0.003804909360 -992.281301893297 -0.000435084486 -992.281349459405 -0.000047566108 -992.281358998618 -0.000009539213 -992.281413518630 -0.000054520012 -992.281412633662 0.000000884968 -992.281413880270 -0.000001246608 -992.281413892516 -0.000000012246 -992.281413948807 -0.000000056291 -992.281413950540 -0.000000001733 -992.281413950605 -0.000000000065 -992.281413950622 -0.000000000017 -992.281413950620 0.000000000002 -992.281413951 18 9.889526160121e+02 -5.618969576140e+03 1.984031694288e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.12691635e-02 -8.69976748e-02 9.08952013e-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 8 8 7 7 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 1 1 1 1 0.019747408 0.038442738 -0.003560711 -0.027378758 -0.058277751 -0.007638505 -0.019420720 0.006133129 -0.000705256 0.005095358 -0.005514230 0.000210330 0.005052878 0.010282152 0.000951275 -0.003825440 -0.012860297 -0.001744189 -0.005715307 0.008044605 0.008373422 0.013261899 0.007651979 -0.000062090 0.020867523 -0.010175267 -0.004211744 -0.018111607 -0.033690333 -0.003446715 -0.019773406 0.012418103 0.004556228 -0.021830397 -0.006341780 0.000747120 0.007512354 -0.015614926 0.002343329 -0.036370658 -0.000346769 0.003616709 0.005565526 0.025572415 0.004432249 -0.003021792 -0.025556490 -0.004719387 0.010935470 -0.009521255 0.000468259 0.012127256 -0.009862916 0.003785332 0.025469065 0.040212739 0.004889589 0.009694046 0.026794037 -0.004155697 0.004215554 0.010544102 -0.001159676 0.002383680 0.012719835 -0.002156516 0.006555672 -0.005205073 -0.001905822 0.003335907 0.003836977 -0.000371518 -0.003168928 -0.004755027 -0.000983979 0.006331236 -0.001939954 -0.002279518 0.003396808 0.005030263 0.000573850 0.001530347 -0.005703011 -0.001304569 -0.004599313 0.004182848 0.001203715 -0.005812755 -0.002733808 0.000027362 -0.004364298 -0.004712144 -0.000880391 -0.007177197 0.001675013 -0.002707297 -0.000245902 -0.006444683 0.000689292 0.006647385 0.000469128 0.000263214 0.000986258 0.006059659 0.000301627 0.001142373 0.006238731 -0.001626805 0.003717887 -0.002823621 0.007288209 -0.000602620 -0.006280588 0.000816298 0.005847210 0.002051469 0.000082974 0.058277751 0.012428227 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -992.310248941445 -992.310258928558 -0.000009987113 -992.310258942429 -0.000000013871 -992.310258942305 0.000000000124 -992.310258962107 -0.000000019802 -992.310258962696 -0.000000000589 -992.310258962765 -0.000000000069 -992.310258962756 0.000000000009 -992.310258963 8 9.873945251150e+02 -5.565214808292e+03 1.958046858548e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.744585 -18.743865 -14.076147 -14.075706 -10.014695 -10.014690 -9.932886 -9.931453 -9.929105 -9.927731 -9.926414 -9.925371 -9.922827 -9.920029 -9.918547 -9.918478 -9.917279 -9.917158 -9.916925 -9.916427 -9.915948 -9.910923 -9.897720 -0.995764 -0.951016 -0.905545 -0.808308 -0.797049 -0.782840 -0.758027 -0.715262 -0.712559 -0.695741 -0.687216 -0.665925 -0.630472 -0.615303 -0.603609 -0.575798 -0.572023 -0.549060 -0.545523 -0.539847 -0.497289 -0.489908 -0.472838 -0.471089 -0.452115 -0.436617 -0.421270 -0.419900 -0.418164 -0.408538 -0.394380 -0.384575 -0.381938 -0.381186 -0.377563 -0.376208 -0.371585 -0.367363 -0.360580 -0.354097 -0.344326 -0.336930 -0.322804 -0.318768 -0.313550 -0.307818 -0.301816 -0.300909 -0.282563 -0.265547 -0.235265 -0.234932 -0.231277 -0.230114 -0.215954 -0.207060 -0.197416 -0.094637 -0.078107 -0.066982 -0.046033 -0.024405 -0.007843 0.010503 0.037793 0.061179 0.061444 0.093484 0.095796 0.098097 0.100426 0.103945 0.107668 0.115329 0.123259 0.124690 0.126692 0.130242 0.137797 0.145933 0.157176 0.159334 0.164722 0.173243 0.180722 0.188579 0.191408 0.199252 0.206313 0.213004 0.214534 0.220596 0.223984 0.231999 0.240711 0.241355 0.248073 0.251731 0.258036 0.262113 0.263504 0.273224 0.276718 0.285839 0.287742 0.294027 0.298530 0.302605 0.310840 0.321894 0.330366 0.331927 0.338637 0.339307 0.346906 0.350520 0.354425 0.356178 0.362195 0.367781 0.369928 0.372166 0.373862 0.381811 0.386243 0.390157 0.392270 0.395210 0.398120 0.399883 0.406721 0.407556 0.409522 0.411732 0.422323 0.429648 0.436746 0.447631 0.449889 0.455710 0.462656 0.466314 0.473037 0.485329 0.498803 0.514544 0.516771 0.533321 0.535791 0.554094 0.564629 0.570483 0.577929 0.593098 0.596627 0.615399 0.620814 0.627213 0.630073 0.633858 0.644856 0.671343 0.678532 0.699102 0.706458 0.721063 0.737471 0.758014 0.765164 0.772382 0.796650 0.802276 0.805772 0.819043 0.838140 0.871730 0.877369 0.886252 0.897679 0.904738 0.917982 0.932465 0.951255 0.963753 0.978023 0.981023 0.993129 1.003742 1.015438 1.026533 1.044946 1.048792 1.061136 1.069889 1.082495 1.113245 1.132866 1.143309 1.153678 1.162074 1.177439 1.210587 1.252497 1.261205 1.270813 1.285887 1.304112 1.315181 1.349389 1.373640 1.430755 1.455104 1.461456 1.523215 1.697025 1.712059 22.250915 22.279733 22.450612 22.493463 22.506766 22.541160 22.558783 22.568642 22.600677 22.617769 22.622013 22.665385 22.674701 22.684210 22.696240 22.746838 22.754668 22.777876 22.785352 31.425615 31.520308 41.550459 41.558870 29.118017 29.118032 22.044536 22.044341 15.956381 15.956393 15.953621 15.953820 15.953858 15.953221 15.956261 15.954480 15.954778 15.954135 15.955798 15.955576 15.952843 15.955361 15.954676 15.954784 15.955148 15.953479 15.956016 2.096132 2.516684 2.604131 1.536977 1.688930 1.803671 1.590932 1.599184 1.587537 1.624656 1.684700 1.650058 1.484018 1.705536 1.659460 1.561387 1.529298 1.375663 1.462012 1.639043 1.563975 1.484973 1.215284 1.316153 1.311761 1.496289 1.391831 1.334046 1.450945 1.270548 1.354617 1.357891 1.473964 0.975039 1.464067 1.312964 1.144877 1.923818 2.002814 1.085580 1.300697 1.572588 1.117467 1.477391 1.552219 1.445935 1.200552 1.429787 1.697099 1.204003 1.363316 1.324295 2.285263 1.188700 2.450884 1.306357 1.983703 1.619066 1.598980 1.563665 1.406124 1.492936 1.722238 1.936900 1.798194 1.870950 1.541506 1.455063 1.498122 1.544267 1.564510 1.500861 1.342151 1.156518 1.704265 1.170277 1.146035 1.214612 1.233069 1.362228 1.400872 1.376603 1.046488 1.322234 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0267 -0.2086 0.0715 0.2221 -87.0248 -128.0220 -141.5789 8.5638 0.9514 -0.1146 31.8504 -9.1467 -22.7037 8.5638 0.9514 -0.1146 19.5304 3.0046 -26.4499 -26.7458 13.5667 -1.0132 3.2251 -0.9229 -9.2844 -2.2443 -14546.3563 -1258.6137 -161.9453 -37.9333 -13.7404 73.8500 4.8680 -62.7930 0.0139 -2848.0770 -3303.5305 -267.6120 -10.0089 -24.2881 -33.5086 0 -992.310259 5.514E-9 5.477E-6 23.6800061,-6.8003617,-16.8796444,6.3669809,0.7073164,-0.085228 C01 [X(C19H16N2O2)] 0.0105229 -0.0820534 0.0281253 @ 0.000002581 0.000000182 0.000002282 0.000001619 0.000020522 -0.000000530 0.000000762 -0.000005731 -0.000003008 0.000003028 0.000003193 -0.000006805 -0.000003193 0.000012290 0.000000800 -0.000006539 -0.000005805 -0.000001465 0.000004432 0.000002912 0.000002405 0.000005119 -0.000000605 0.000000440 -0.000001539 0.000001924 0.000001439 0.000000800 0.000002410 -0.000006161 0.000007008 0.000003123 0.000000799 0.000004605 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-0.000000610 -0.000006858 -0.000008045 288.2154999999998 AuxInfo=1/0/N:23,16,15,22,21,12,11,20,9,10,18,8,17,6,5,14,7,19,13,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:39O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;s5s7;s6;s7s9;s5;s6;s1s3s7;;s11;s12s15;;s14s17;s2s4s14;s14;s17;s20s21;s17;s8;s9;s10;s11;s12;s15;s16;s18;s20;s3;s21;s4;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000096763 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C19H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2154999999998 0 1 AuxInfo=1/0/N:23,16,15,22,21,12,11,20,9,10,18,8,17,6,5,14,7,19,13,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:39O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;s5s7;s6;s7s9;s5;s6;s1s3s7;;s11;s12s15;;s14s17;s2s4s14;s14;s17;s20s21;s17;s8;s9;s10;s11;s12;s15;s16;s18;s20;s3;s21;s4;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30858.inp" -scrdir="/scratch/" chk=000096763-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 000096763 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 16 16 14 14 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 1 1 1 1 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 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 2 2 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 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 (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| 0.000030 0.000006 0.166247 0.027708 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.302443e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1627.4631928887 262 616 262 80 80 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 39 39 39 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 0 288.2154999999998 AuxInfo=1/0/N:23,16,15,22,21,12,11,20,9,10,18,8,17,6,5,14,7,19,13,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:39O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;s5s7;s6;s7s9;s5;s6;s1s3s7;;s11;s12s15;;s14s17;s2s4s14;s14;s17;s20s21;s17;s8;s9;s10;s11;s12;s15;s16;s18;s20;s3;s21;s4;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.757963 0.000000 2.293426 2.651487 0.000000 2.652928 2.292531 1.394868 0.000000 4.279260 7.360483 4.922648 6.158516 0.000000 5.149607 7.295731 5.173253 6.531019 1.449847 0.000000 2.450504 4.931935 2.457639 3.735252 2.467089 2.862861 0.000000 2.850442 6.283860 3.712251 4.847507 1.428870 2.481481 1.401197 0.000000 4.907702 6.122604 4.315899 5.710625 2.481142 1.434972 2.457607 2.832387 0.000000 3.760011 4.837511 2.923974 4.318834 2.850976 2.462725 1.438948 2.452497 1.392874 0.000000 5.176040 8.716898 6.199646 7.349510 1.435016 2.485891 3.786051 2.503607 3.788402 4.285769 0.000000 6.546344 8.606553 6.584900 7.952414 2.485180 1.432766 4.295352 3.785007 2.511099 3.781805 2.842949 0.000000 1.281446 4.033164 1.382461 2.378385 3.804891 4.355224 1.493595 2.469326 3.847034 2.583756 4.971191 5.787077 0.000000 4.936750 2.451193 3.737668 2.460469 8.611980 8.905528 6.170129 7.307796 7.954627 6.573017 9.809158 10.307483 4.838505 0.000000 6.537145 9.800490 7.382108 8.600419 2.460021 2.850604 4.927104 3.774958 4.285156 5.125294 1.396490 2.455178 6.230631 11.058651 0.000000 7.129064 9.751057 7.548080 8.866318 2.850028 2.458410 5.132903 4.278650 3.782286 4.921089 2.453367 1.397509 6.575678 11.284528 1.432262 0.000000 7.373117 4.267597 6.158910 4.927458 11.064526 11.290360 8.610575 9.774373 10.255489 8.899706 12.276839 12.670678 7.305711 2.470197 13.516727 13.698473 0.000000 6.301983 2.853312 4.858751 3.726858 9.781233 9.937876 7.316064 8.533984 8.869255 7.525408 11.035939 11.304092 6.079994 1.417337 12.240291 12.362812 1.414374 0.000000 4.034343 1.281358 2.378093 1.382211 7.300723 7.487773 4.835360 6.066322 6.485157 5.113276 8.564775 8.872923 3.631540 1.495307 9.760044 9.897579 3.803022 2.480776 0.000000 4.849220 3.745029 4.317573 2.922807 8.909923 9.415185 6.574056 7.524564 8.633264 7.241416 9.974824 10.844078 5.117991 1.420362 11.296324 11.692755 2.854500 2.450943 2.571678 0.000000 7.292514 5.103134 6.505576 5.151392 11.276676 11.675860 8.883069 9.915883 10.770241 9.383733 12.388218 13.090451 7.471786 2.826196 13.690669 14.015871 1.419413 2.432162 4.319290 2.449886 0.000000 6.157856 4.896926 5.725478 4.331076 10.288678 10.821323 7.975193 8.891584 10.041238 8.648970 11.318458 12.251094 6.509972 2.445861 12.655195 13.085285 2.463705 2.813670 3.844926 1.409854 1.413447 0.000000 8.797776 5.203344 7.404380 6.267699 12.326363 12.439804 9.859951 11.084471 11.318151 10.003541 13.586329 13.784597 8.629039 3.861579 14.786035 14.878074 1.518462 2.550915 5.027280 4.372793 2.556479 3.857772 0.000000 2.469601 6.646982 3.997219 4.896016 2.198389 3.482164 2.147833 1.095799 3.927856 3.437645 2.757428 4.678685 2.622875 7.309410 4.147048 4.938866 9.772249 8.621854 6.219966 7.316519 9.755785 8.625826 11.155438 0.000000 5.879345 6.404070 4.980489 6.359215 3.472239 2.186514 3.452951 3.928608 1.096222 2.160649 4.667983 2.740568 4.740423 8.449597 4.925928 4.131314 10.639590 9.231436 6.956436 9.260955 11.275385 10.655890 11.594027 5.024046 0.000000 4.123139 4.000593 2.635777 3.964504 3.946745 3.444533 2.213561 3.451643 2.144297 1.095892 5.381392 4.653428 2.846340 5.985845 6.189955 5.884902 8.195520 6.793589 4.492544 6.830338 8.811508 8.215201 9.203707 4.348656 2.463912 0.000000 4.987792 8.998627 6.388123 7.397347 2.186481 3.475614 4.127632 2.731341 4.664130 4.921981 1.096259 3.939204 5.060526 9.828446 2.169167 3.451718 12.294622 11.122814 8.691211 9.836822 12.279838 11.129514 13.664243 2.528566 5.620998 6.004952 0.000000 7.305080 8.811708 7.040852 8.432728 3.475924 2.186169 4.934883 4.663801 2.742108 4.129114 3.939415 1.096466 6.417936 10.696723 3.452718 2.169226 12.986237 11.593147 9.225607 11.352664 13.511747 12.762262 14.014765 5.631786 2.514025 4.811619 5.035669 0.000000 7.311379 10.814875 8.342956 9.512880 3.454533 3.945815 5.904402 4.665451 5.380450 6.196412 2.165364 3.440088 7.134549 11.973004 1.095309 2.190116 14.439776 13.190436 10.715128 12.131051 14.549861 13.465630 15.740219 4.856634 6.003405 7.269243 2.503635 4.348757 0.000000 8.224566 10.736525 8.599671 9.931941 3.945458 3.452603 6.204448 5.374143 4.673186 5.899297 3.438581 2.165777 7.658548 12.337278 2.190148 1.095513 14.737296 13.389564 10.934367 12.772957 15.083258 14.168327 15.891840 6.016945 4.839894 6.810821 4.348465 2.502218 2.511241 0.000000 6.650339 2.463004 4.893168 3.998878 9.758795 9.754442 7.301935 8.603803 8.582601 7.298968 11.079804 11.069307 6.218678 2.156136 12.212273 12.207329 2.189656 1.095791 2.624062 3.429046 3.437559 3.908960 2.779808 8.827993 8.821426 6.452691 11.273292 11.258244 13.205822 13.198089 0.000000 4.023262 4.121758 3.977367 2.646286 8.223357 8.864555 6.001795 6.808480 8.222280 6.849690 9.197534 10.296913 4.510673 2.204457 10.549821 11.049546 3.950303 3.457454 2.845834 1.096167 3.432407 2.161005 5.468569 6.483517 8.951544 6.598071 8.976727 10.890478 11.333889 12.140362 4.347839 0.000000 3.270275 2.191108 1.025099 2.024737 5.174295 5.135962 2.773021 4.155645 4.049315 2.701406 6.544982 6.482658 2.182788 3.939609 7.609915 7.582770 6.206395 4.825194 2.450872 4.801274 6.765761 6.174588 7.306052 4.654739 4.512403 2.051243 6.886235 6.784144 8.628627 8.586902 4.628815 4.663549 0.000000 8.283339 6.175487 7.590279 6.226688 12.328125 12.756320 9.951275 10.954911 11.863701 10.476098 13.413378 14.173934 8.525073 3.922929 14.729160 15.083597 2.179431 3.428156 5.415920 3.439763 1.096759 2.176141 2.761614 10.752461 12.372082 9.908194 13.268255 14.604741 15.570548 16.154809 4.351238 4.328583 7.862450 0.000000 2.193896 3.269199 2.025527 1.025089 6.213418 6.801430 3.939102 4.819384 6.169225 4.808237 7.268902 8.234145 2.452341 2.775271 8.589414 9.017401 5.185065 4.172532 2.181985 2.707445 5.125996 4.075384 6.627159 4.636621 6.935539 4.655084 7.164558 8.825225 9.427342 10.104074 4.658773 2.067404 2.891068 6.144537 0.000000 6.447877 5.869988 6.379050 4.997965 10.687421 11.341927 8.479201 9.266640 10.669466 9.286992 11.618128 12.774459 6.988695 3.438825 12.984768 13.520746 3.452672 3.909010 4.738570 2.172417 2.177120 1.095362 4.732267 8.877847 11.356004 8.952828 11.328696 13.355647 13.733891 14.612870 5.004296 2.478274 6.945593 2.501952 4.541523 0.000000 9.209639 5.585551 7.800185 6.694653 12.687953 12.780131 10.233861 11.461069 11.648315 10.350341 13.951147 14.112176 9.025542 4.353339 15.139244 15.214122 2.175017 3.080129 5.461058 4.867323 3.083868 4.349237 1.107311 11.544118 11.901829 9.539797 14.039424 14.324861 16.096225 16.219818 3.214467 5.942036 7.677394 3.194015 7.063750 5.181244 0.000000 8.976640 4.967678 7.372152 6.366840 12.256795 12.253680 9.796989 11.080360 11.062248 9.796312 13.565609 13.557082 8.665659 4.113560 14.711608 14.707521 2.179516 2.715102 5.041609 4.890924 3.429447 4.612308 1.103713 11.248919 11.247778 8.924632 13.723390 13.711705 15.698728 15.692302 2.535519 5.971873 7.137046 3.756051 6.865999 5.561695 1.780191 0.000000 9.515821 6.152857 8.255682 7.062339 13.170993 13.336249 10.710463 11.899792 12.243010 10.914763 14.402213 14.694420 9.435253 4.619103 15.626873 15.763210 2.181035 3.424145 5.885215 4.893289 2.723234 4.115942 1.104129 11.914325 12.545584 10.141528 14.434501 14.950242 16.562135 16.787423 3.772554 5.964487 8.216765 2.519914 7.328655 4.817474 1.781239 1.788158 0.000000 C19H16N2O2 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 0 288.2154999999998 AuxInfo=1/0/N:23,16,15,22,21,12,11,20,9,10,18,8,17,6,5,14,7,19,13,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:39O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;s5s7;s6;s7s9;s5;s6;s1s3s7;;s11;s12s15;;s14s17;s2s4s14;s14;s17;s20s21;s17;s8;s9;s10;s11;s12;s15;s16;s18;s20;s3;s21;s4;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1243105 0.0762626 0.0714535 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= 14535 NPrTT= 75222 LenC2= 10960 LenP2D= 34487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.63D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 239 240 240 240 240 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -991.874757175491 -991.580747324745 0.294009850746 -992.195144419521 -0.614397094776 -992.291992584425 -0.096848164904 -992.305902047534 -0.013909463109 -992.309686076349 -0.003784028815 -992.310097110265 -0.000411033916 -992.310121104134 -0.000023993869 -992.310131619670 -0.000010515536 -992.310259184852 -0.000127565181 -992.310258452189 0.000000732663 -992.310259490273 -0.000001038084 -992.310259524553 -0.000000034281 -992.310259567207 -0.000000042653 -992.310259569487 -0.000000002280 -992.310259569664 -0.000000000177 -992.310259569686 -0.000000000022 -992.310259569660 0.000000000026 -992.310259570 18 9.873945261008e+02 -5.565214855429e+03 1.958046876869e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845559. IVT= 228136 IEndB= 228136 NGot= 939524096 MDV= 345774130 LenX= 345774130 LenY= 345705045 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= 34453 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602629193. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 1.20D+03 2.05D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 2.52D+02 3.01D+00. 117 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 8.85D-01 1.06D-01. 117 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 7.00D-04 2.33D-03. 92 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 1.31D-07 4.10D-05. 18 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 1.61D-11 3.05D-07. 2 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 2.22D-15 4.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 580 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 482.762 -12.991 228.786 0.195 -0.055 90.965 782.833 -46.974 552.555 -0.267 0.802 136.810 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3137.600S 2017-06-29T01:58:12.000+02:00 -18.74459 -18.74386 -14.07615 -14.07571 -10.01469 -10.01469 -9.93289 -9.93145 -9.92911 -9.92773 -9.92641 -9.92537 -9.92283 -9.92003 -9.91855 -9.91848 -9.91728 -9.91716 -9.91692 -9.91643 -9.91595 -9.91092 -9.89772 -0.99576 -0.95102 -0.90555 -0.80831 -0.79705 -0.78284 -0.75803 -0.71526 -0.71256 -0.69574 -0.68722 -0.66592 -0.63047 -0.61530 -0.60361 -0.57580 -0.57202 -0.54906 -0.54552 -0.53985 -0.49729 -0.48991 -0.47284 -0.47109 -0.45212 -0.43662 -0.42127 -0.41990 -0.41816 -0.40854 -0.39438 -0.38458 -0.38194 -0.38119 -0.37756 -0.37621 -0.37159 -0.36736 -0.36058 -0.35410 -0.34433 -0.33693 -0.32280 -0.31877 -0.31355 -0.30782 -0.30182 -0.30091 -0.28256 -0.26555 -0.23526 -0.23493 -0.23128 -0.23011 -0.21595 -0.20706 -0.19742 -0.09464 -0.07811 -0.06698 -0.04603 -0.02441 -0.00784 0.01050 0.03779 0.06118 0.06144 0.09348 0.09580 0.09810 0.10043 0.10395 0.10767 0.11533 0.12326 0.12469 0.12669 0.13024 0.13780 0.14593 0.15718 0.15933 0.16472 0.17324 0.18072 0.18858 0.19141 0.19925 0.20631 0.21300 0.21453 0.22060 0.22398 0.23200 0.24071 0.24135 0.24807 0.25173 0.25804 0.26211 0.26350 0.27322 0.27672 0.28584 0.28774 0.29403 0.29853 0.30261 0.31084 0.32189 0.33037 0.33193 0.33864 0.33931 0.34691 0.35052 0.35442 0.35618 0.36220 0.36778 0.36993 0.37217 0.37386 0.38181 0.38624 0.39016 0.39227 0.39521 0.39812 0.39988 0.40672 0.40756 0.40952 0.41173 0.42232 0.42965 0.43675 0.44763 0.44989 0.45571 0.46266 0.46631 0.47304 0.48533 0.49880 0.51454 0.51677 0.53332 0.53579 0.55409 0.56463 0.57048 0.57793 0.59310 0.59663 0.61540 0.62081 0.62721 0.63007 0.63386 0.64486 0.67134 0.67853 0.69910 0.70646 0.72106 0.73747 0.75801 0.76516 0.77238 0.79665 0.80228 0.80577 0.81904 0.83814 0.87173 0.87737 0.88625 0.89768 0.90474 0.91798 0.93247 0.95125 0.96375 0.97802 0.98102 0.99313 1.00374 1.01544 1.02653 1.04495 1.04879 1.06114 1.06989 1.08250 1.11325 1.13287 1.14331 1.15368 1.16207 1.17744 1.21059 1.25250 1.26120 1.27081 1.28589 1.30411 1.31518 1.34939 1.37364 1.43075 1.45510 1.46146 1.52322 1.69702 1.71206 22.25092 22.27973 22.45061 22.49346 22.50677 22.54116 22.55878 22.56864 22.60068 22.61777 22.62201 22.66538 22.67470 22.68421 22.69624 22.74684 22.75467 22.77788 22.78535 31.42562 31.52031 41.55046 41.55887 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 O O N N 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 H H H H -0.324463 -0.324541 -0.345801 -0.344135 0.371161 0.395073 0.299646 -0.548657 -0.435203 -0.358122 -0.407230 -0.406296 0.187826 0.285280 -0.238771 -0.235363 0.452065 -0.504476 0.195215 -0.351350 -0.384078 -0.228294 -0.803433 0.283769 0.240692 0.211135 0.246513 0.241775 0.231994 0.231178 0.279011 0.212960 0.355894 0.236231 0.355460 0.230839 0.239235 0.232866 0.224395 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 O O N N C C C C C C C C C C C C C C C C C C C -0.324463 -0.324541 0.010093 0.011324 0.371161 0.395073 0.299646 -0.264888 -0.194511 -0.146987 -0.160717 -0.164521 0.187826 0.285280 -0.006777 -0.004184 0.452065 -0.225465 0.195215 -0.138390 -0.147846 0.002545 -0.106938 0.00000 1.07196993e-02 -8.21665080e-02 2.77200738e-02 4.82761788e+02 -1.29912614e+01 2.28785563e+02 1.95099368e-01 -5.54428257e-02 9.09647324e+01 -6.3087 -0.0010 -0.0008 -0.0002 3.4803 5.1375 11.2380 17.9755 27.0427 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.7069 17.5116 27.0064 28.1499 32.8464 88.4402 108.6365 112.6341 152.2632 164.0229 177.9081 201.4514 202.1613 233.9305 298.9013 308.3133 334.9878 357.2531 381.8442 394.1027 428.2259 463.4957 479.9410 495.8978 501.8915 510.7876 514.1943 533.3921 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