Gaussian 09 GINC-KIMIK2027 CBGUSER 000075051 EM64L-G09RevD.01 10-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 287.18716099999983 0 1 AuxInfo=1/0/N:20,21,22,13,16,14,17,15,18,7,10,8,11,9,12,19,6,3,4,5,2,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.4/rA:39P4O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s3;s4;s5;s3;s4;s5;s7;s8;s9;s10;s11;s12;s2s6;s13s16;s14s17;s15s18;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23726.inp" -scrdir="/scratch/" chk=000075051.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 000075051 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 31 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 22 3 4 5 6 19 7 10 8 11 9 12 19 23 13 24 14 25 15 26 16 27 17 28 18 29 20 30 21 31 22 32 20 33 21 34 22 35 36 37 38 39 1.7662 1.763 1.7619 1.7658 1.2182 1.395 1.3949 1.3965 1.3967 1.3971 1.3971 1.4889 1.1003 1.3949 1.0843 1.3948 1.0861 1.3948 1.0847 1.3949 1.085 1.3949 1.0852 1.3949 1.085 1.3947 1.086 1.3947 1.0861 1.3948 1.0861 1.3949 1.0861 1.3949 1.0861 1.3949 1.0861 1.0992 1.0861 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 3 3 3 4 4 5 1 1 7 1 1 8 1 1 9 1 1 19 3 3 13 4 4 14 5 5 15 3 3 16 4 4 17 5 5 18 7 7 20 8 8 21 9 9 22 10 10 20 11 11 21 12 12 22 2 2 6 13 13 16 14 14 17 15 15 18 1 1 1 1 1 1 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 4 5 6 5 6 6 7 10 10 8 11 11 9 12 12 19 23 23 13 24 24 14 25 25 15 26 26 16 27 27 17 28 28 18 29 29 20 30 30 21 31 31 22 32 32 20 33 33 21 34 34 22 35 35 6 36 36 16 37 37 17 38 38 18 39 39 110.9694 114.0179 104.2713 114.6373 107.17 104.7746 120.0189 119.9868 119.9943 120.1379 120.1016 119.7605 120.1727 120.1405 119.6867 122.7457 123.2811 113.9604 120.0031 121.3868 118.6068 120.1187 120.4982 119.3824 120.1588 121.3875 118.4529 119.9967 121.4752 118.495 120.117 121.2978 118.5742 120.1521 120.9069 118.9277 120.0001 120.0109 119.9889 120.0067 120.0 119.9932 119.9997 120.0162 119.984 120.0025 120.0209 119.9746 119.9946 120.018 119.9867 119.999 120.0033 119.997 119.0805 125.0265 115.8915 120.0032 119.9962 120.0004 120.0025 120.0019 119.9955 120.0037 119.9957 120.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 6 6 3 3 5 5 6 6 3 3 4 4 6 6 3 3 4 4 5 5 1 1 10 10 1 1 7 7 1 1 11 11 1 1 8 8 1 1 12 12 1 1 9 9 1 1 23 23 3 3 24 24 4 4 25 25 5 5 26 26 3 3 27 27 4 4 28 28 5 5 29 29 7 7 30 30 8 8 31 31 9 9 32 32 10 10 33 33 11 11 34 34 12 12 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 19 19 19 19 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 21 21 21 21 22 22 22 22 7 10 7 10 7 10 8 11 8 11 8 11 9 12 9 12 9 12 19 23 19 23 19 23 13 24 13 24 16 27 16 27 14 25 14 25 17 28 17 28 15 26 15 26 18 29 18 29 2 36 2 36 20 30 20 30 21 31 21 31 22 32 22 32 20 33 20 33 21 34 21 34 22 35 22 35 16 37 16 37 17 38 17 38 18 39 18 39 13 37 13 37 14 38 14 38 15 39 15 39 -30.0008 149.9692 101.2637 -78.7663 -145.069 34.9009 89.9986 -90.0374 -40.9449 139.0191 -156.7523 23.2116 -0.0048 179.9718 129.4444 -50.5789 -113.3725 66.6041 179.9934 1.374 62.2779 -116.3416 -59.912 121.4686 179.9822 -0.6797 0.0123 179.3503 -179.9741 2.1508 -0.0041 -177.8792 179.9797 -0.3305 0.0157 179.7054 -179.9756 1.2454 -0.0115 -178.7905 179.98 -0.3623 0.0032 179.6609 -179.9708 1.3704 0.006 -178.6529 149.504 -30.923 -31.7589 147.8141 -0.0133 179.821 -179.3697 0.4647 -0.0147 179.9006 -179.7079 0.2074 -0.0126 179.8929 -179.6802 0.2253 -0.0031 -179.494 177.9349 -1.556 0.0065 -179.7112 178.8184 -0.8993 -0.0058 -179.6893 178.6795 -1.0041 0.0062 179.8505 -179.8282 0.0161 0.0096 179.9147 -179.9057 -0.0006 0.0127 179.9065 -179.8928 0.0011 0.002 -179.8423 179.4932 -0.3511 -0.0055 -179.9106 179.7123 -0.1928 -0.0035 -179.8974 179.68 -0.2138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 217 234 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= 73665 LenC2= 13079 LenP2D= 41461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 7.53D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00240 0.00528 0.00774 0.01262 0.01707 0.01805 0.01957 0.02013 0.02029 0.02087 0.02119 0.02133 0.02146 0.02149 0.02151 0.02154 0.02155 0.02156 0.02156 0.02157 0.02157 0.02158 0.02159 0.02161 0.02163 0.02185 0.02188 0.02206 0.02226 0.02259 0.02351 0.02551 0.05725 0.06938 0.07299 0.07768 0.11869 0.14190 0.15126 0.15621 0.15861 0.15881 0.15933 0.15994 0.15998 0.16000 0.16001 0.16005 0.16007 0.16030 0.16049 0.16073 0.16110 0.16286 0.16711 0.19471 0.20833 0.21784 0.21884 0.21965 0.21993 0.22011 0.22163 0.22641 0.22886 0.23143 0.23798 0.24845 0.25903 0.26176 0.27954 0.28415 0.30066 0.32895 0.33751 0.35232 0.35263 0.35263 0.35267 0.35268 0.35272 0.35274 0.35275 0.35292 0.35325 0.35364 0.35409 0.35498 0.35608 0.35747 0.38509 0.42150 0.42193 0.42266 0.42349 0.42793 0.43566 0.44508 0.45847 0.46018 0.46112 0.46412 0.46450 0.46493 0.46527 0.46581 0.46631 0.48502 0.52302 0.79673 RFO step: Lambda=-8.88857506D-09. 1 2 0.00107314 0.00000059 0.00000034 0.00000000 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 D95 D96 D97 D98 D99 D100 3.52277 3.55011 3.57003 3.34845 2.41892 2.67304 2.67967 2.67404 2.67642 2.67602 2.67193 2.70638 2.06713 2.67130 2.06986 2.67102 2.06901 2.67137 2.07225 2.66883 2.07085 2.66957 2.07151 2.67087 2.07161 2.67148 2.06983 2.67291 2.07000 2.67348 2.07033 2.67367 2.06972 2.67320 2.06956 2.67319 2.06985 2.13309 2.07024 2.07052 2.07056 1.88741 1.83738 1.90203 1.83735 1.96449 2.02675 2.11401 2.06930 2.09920 2.12972 2.05263 2.10075 2.12047 2.06187 2.10084 2.12627 2.03315 2.12336 2.08904 2.09962 2.09452 2.08809 2.10350 2.09136 2.08944 2.10076 2.09272 2.08942 2.09927 2.09450 2.08941 2.08292 2.11073 2.08914 2.09208 2.10154 2.09841 2.08769 2.09707 2.09781 2.08891 2.09643 2.09558 2.09112 2.09648 2.09720 2.08847 2.09751 2.09654 2.08841 2.09819 2.09702 2.08914 2.09700 2.19464 2.08514 2.00332 2.09308 2.09530 2.09481 2.09374 2.09434 2.09506 2.09425 2.09426 2.09461 0.17886 -3.00178 2.13600 -1.04464 -1.96184 1.14071 1.55506 -1.57258 -0.40210 2.75345 -2.62602 0.52953 -0.59735 2.54074 1.39495 -1.75015 -2.70263 0.43546 2.91932 -0.25245 0.82564 -2.34612 -1.29363 1.81778 3.10084 -0.03780 -0.00104 -3.13969 -3.09696 0.04691 0.00593 -3.13338 -3.12059 0.04439 0.00667 -3.11154 3.11970 -0.03904 -0.00817 3.11626 -3.13912 0.02734 0.00605 -3.11067 3.13129 -0.04136 -0.01377 3.09677 3.11931 -0.03662 0.00945 3.13670 -0.00402 3.14156 3.13464 -0.00297 -0.00009 -3.13366 3.11828 -0.01529 0.00653 -3.13127 3.12337 -0.01443 -0.00579 3.13620 3.13353 -0.00766 0.00309 3.13417 -3.12107 0.01001 0.00892 -3.14131 -3.10145 0.03151 0.00416 -3.13742 -3.14144 0.00017 -0.00495 -3.13606 3.12858 -0.00253 -0.01135 -3.14124 3.12644 -0.00345 0.00077 -3.14084 -3.14122 0.00036 0.00344 3.13454 -3.12758 0.00353 0.00360 3.13348 -3.12932 0.00056 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -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 -0.00001 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0.00005 -0.00029 -0.00031 -0.00007 -0.00009 -0.00018 -0.00020 -0.00002 -0.00003 0.00013 0.00005 -0.00003 -0.00011 -0.00008 -0.00014 -0.00002 -0.00008 0.00009 0.00009 0.00003 0.00003 -0.00006 -0.00011 -0.00024 -0.00029 0.00004 0.00006 0.00001 0.00003 0.00004 0.00002 0.00006 0.00003 -0.00001 0.00001 0.00005 0.00007 0.00005 0.00005 0.00007 0.00007 0.00005 0.00001 0.00014 0.00009 -0.00001 -0.00001 -0.00001 -0.00001 -0.00006 -0.00005 -0.00008 -0.00007 -0.00002 -0.00001 0.00001 0.00002 0.00003 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00004 0.00002 0.00001 -0.00002 0.00000 -0.00002 -0.00001 3.52276 3.55009 3.56998 3.34845 2.41887 2.67306 2.67964 2.67403 2.67643 2.67601 2.67193 2.70638 2.06713 2.67129 2.06987 2.67104 2.06901 2.67137 2.07226 2.66883 2.07085 2.66955 2.07151 2.67087 2.07162 2.67150 2.06983 2.67289 2.07000 2.67348 2.07033 2.67367 2.06973 2.67322 2.06956 2.67319 2.06984 2.13309 2.07024 2.07052 2.07056 1.88744 1.83744 1.90195 1.83729 1.96450 2.02680 2.11399 2.06936 2.09918 2.12982 2.05254 2.10075 2.12045 2.06188 2.10085 2.12624 2.03317 2.12337 2.08905 2.09964 2.09449 2.08809 2.10349 2.09138 2.08943 2.10075 2.09274 2.08943 2.09929 2.09447 2.08942 2.08290 2.11073 2.08914 2.09209 2.10153 2.09841 2.08768 2.09708 2.09781 2.08891 2.09643 2.09558 2.09111 2.09649 2.09721 2.08845 2.09752 2.09653 2.08842 2.09819 2.09702 2.08913 2.09700 2.19466 2.08516 2.00328 2.09306 2.09530 2.09482 2.09374 2.09433 2.09506 2.09425 2.09426 2.09462 0.17742 -3.00300 2.13454 -1.04588 -1.96325 1.13952 1.55622 -1.57157 -0.40100 2.75440 -2.62493 0.53046 -0.59704 2.54099 1.39529 -1.74987 -2.70230 0.43573 2.91931 -0.25229 0.82565 -2.34595 -1.29359 1.81799 3.10109 -0.03753 -0.00102 -3.13964 -3.09725 0.04661 0.00586 -3.13347 -3.12077 0.04419 0.00665 -3.11157 3.11983 -0.03900 -0.00820 3.11615 -3.13920 0.02720 0.00604 -3.11075 3.13138 -0.04127 -0.01374 3.09680 3.11925 -0.03673 0.00921 3.13641 -0.00397 -3.14156 3.13466 -0.00293 -0.00005 -3.13364 3.11834 -0.01526 0.00652 -3.13126 3.12342 -0.01436 -0.00574 3.13625 3.13360 -0.00760 0.00315 3.13418 -3.12093 0.01010 0.00890 -3.14132 -3.10146 0.03150 0.00410 -3.13747 -3.14152 0.00009 -0.00497 -3.13607 3.12859 -0.00251 -0.01132 -3.14122 3.12645 -0.00346 0.00078 -3.14083 -3.14121 0.00037 0.00341 3.13450 -3.12756 0.00353 0.00358 3.13348 -3.12935 0.00056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.005099 0.001073 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.416176e-08 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 1 1 1 1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 22 3 4 5 6 19 7 10 8 11 9 12 19 23 13 24 14 25 15 26 16 27 17 28 18 29 20 30 21 31 22 32 20 33 21 34 22 35 36 37 38 39 1.8642 1.8786 1.8892 1.7719 1.28 1.4145 1.418 1.415 1.4163 1.4161 1.4139 1.4322 1.0939 1.4136 1.0953 1.4134 1.0949 1.4136 1.0966 1.4123 1.0958 1.4127 1.0962 1.4134 1.0963 1.4137 1.0953 1.4144 1.0954 1.4147 1.0956 1.4148 1.0953 1.4146 1.0952 1.4146 1.0953 1.1288 1.0955 1.0957 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 1 1 7 1 1 8 1 1 9 1 1 19 3 3 13 4 4 14 5 5 15 3 3 16 4 4 17 5 5 18 7 7 20 8 8 21 9 9 22 10 10 20 11 11 21 12 12 22 2 2 6 13 13 16 14 14 17 15 15 18 1 1 1 1 1 1 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 4 5 6 5 6 6 7 10 10 8 11 11 9 12 12 19 23 23 13 24 24 14 25 25 15 26 26 16 27 27 17 28 28 18 29 29 20 30 30 21 31 31 22 32 32 20 33 33 21 34 34 22 35 35 6 36 36 16 37 37 17 38 38 18 39 39 108.1408 105.2741 108.9781 105.2723 112.5572 116.1241 121.1241 118.5624 120.2754 122.0238 117.6072 120.3641 121.4941 118.1364 120.3692 121.8263 116.4909 121.6595 119.6931 120.2993 120.0074 119.6386 120.5218 119.8261 119.7158 120.3646 119.9043 119.7147 120.2794 120.0058 119.7145 119.3424 120.9357 119.699 119.8673 120.4095 120.2302 119.6161 120.1534 120.1958 119.6859 120.1167 120.0677 119.8124 120.1195 120.1607 119.6607 120.1785 120.1226 119.657 120.2176 120.1504 119.6987 120.1491 125.7437 119.4696 114.7818 119.9246 120.0516 120.0238 119.9626 119.9966 120.0381 119.9918 119.9923 120.0125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 6 6 3 3 5 5 6 6 3 3 4 4 6 6 3 3 4 4 5 5 1 1 10 10 1 1 7 7 1 1 11 11 1 1 8 8 1 1 12 12 1 1 9 9 1 1 23 23 3 3 24 24 4 4 25 25 5 5 26 26 3 3 27 27 4 4 28 28 5 5 29 29 7 7 30 30 8 8 31 31 9 9 32 32 10 10 33 33 11 11 34 34 12 12 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 19 19 19 19 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 21 21 21 21 22 22 22 7 10 7 10 7 10 8 11 8 11 8 11 9 12 9 12 9 12 19 23 19 23 19 23 13 24 13 24 16 27 16 27 14 25 14 25 17 28 17 28 15 26 15 26 18 29 18 29 2 36 2 36 20 30 20 30 21 31 21 31 22 32 22 32 20 33 20 33 21 34 21 34 22 35 22 35 16 37 16 37 17 38 17 38 18 39 18 39 13 37 13 37 14 38 14 38 15 39 15 10.2478 -171.9894 122.3838 -59.8534 -112.4052 65.3576 89.0983 -90.102 -23.0389 157.7608 -150.4599 30.3398 -34.2257 145.5735 79.9248 -100.276 -154.8493 24.9499 167.2647 -14.4642 47.3059 -134.423 -74.1197 104.1513 177.6652 -2.1661 -0.0596 -179.8908 -177.4426 2.6879 0.3397 -179.5297 -178.7965 2.5434 0.3822 -178.2779 178.7458 -2.237 -0.4684 178.5488 -179.8584 1.5664 0.3469 -178.2283 179.4098 -2.3697 -0.7887 177.4318 178.7236 -2.0983 0.5415 179.7197 -0.2301 -180.0016 179.6017 -0.1699 -0.0051 -179.5455 178.6644 -0.8759 0.3743 -179.4087 178.9562 -0.8268 -0.3315 179.6912 179.5383 -0.439 0.1772 179.5746 -178.8239 0.5735 0.5108 -179.9839 -177.6999 1.8054 0.2384 -179.7609 -179.9912 0.0095 -0.2838 -179.6831 179.2546 -0.1447 -0.6504 -179.9798 179.1319 -0.1975 0.0441 -179.9566 -179.9787 0.0206 0.1971 179.5961 -179.1969 0.2021 0.2061 179.5353 -179.297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 287.18716099999983 AuxInfo=1/0/N:20,21,22,13,16,14,17,15,18,7,10,8,11,9,12,19,6,3,4,5,2,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.4/rA:39P4O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s3;s4;s5;s3;s4;s5;s7;s8;s9;s10;s11;s12;s2s6;s13s16;s14s17;s15s18;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.909257 0.000000 1.766236 5.087747 0.000000 1.763012 4.674313 2.908012 0.000000 1.761924 4.235956 2.959266 2.966891 0.000000 1.765815 2.337518 2.788434 2.839782 2.794514 0.000000 2.744232 6.357575 1.394975 3.210039 3.863783 4.022863 0.000000 2.744243 5.846843 3.710189 1.396532 3.366468 4.118542 3.624216 0.000000 2.744248 5.259367 3.208759 4.089088 1.397144 3.808482 3.982599 4.310752 0.000000 2.743742 5.106687 1.394910 4.145932 3.661713 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0.86522 0.02807 0.19661 0.13286 1.17438 0.81408 0.75671 0.51664 0.76739 0.93403 0.92414 0.23126 0.07563 0.03209 1.17438 0.81409 0.75675 0.51489 0.94241 0.89103 0.79253 0.14913 0.03167 0.17515 1.17454 0.81407 0.78636 0.41996 0.84202 0.85188 0.83198 0.16745 0.15356 0.08087 1.17439 0.81410 0.75819 0.52450 0.91045 0.85546 0.85453 0.15528 0.11661 0.06401 1.17440 0.81410 0.75936 0.52457 0.75459 0.94627 0.91650 0.20932 0.13366 -0.00516 1.17439 0.81412 0.75741 0.52189 0.93596 0.89210 0.79466 0.08424 0.06270 0.19954 0.50085 0.24723 0.52080 0.21712 0.52073 0.21165 0.51992 0.21769 0.51569 0.19132 0.51182 0.17579 0.51918 0.22860 0.51949 0.24052 0.51957 0.23941 0.51979 0.24251 0.51905 0.23624 0.51888 0.23633 0.51934 0.23879 0.52596 0.34247 0.51952 0.23910 0.51950 0.23881 0.51968 0.24080 3.4612 -0.5188 7.7968 8.5463 -125.1500 -114.3599 -156.2074 3.4190 -14.5593 -0.0152 6.7558 17.5459 -24.3017 3.4190 -14.5593 -0.0152 2.3130 -37.5867 120.1727 18.4979 44.3913 49.6188 61.9637 -9.6841 10.9273 -15.6725 -3290.1154 -3177.0728 -2149.3426 81.3244 -33.5162 -52.4425 -19.1709 -209.9104 -43.0011 -1136.0311 -1000.7979 -803.5401 44.8539 -87.0328 -7.0588 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.18716099999983 AuxInfo=1/0/N:20,21,22,13,16,14,17,15,18,7,10,8,11,9,12,19,6,3,4,5,2,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.4/rA:39P4O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s3;s4;s5;s3;s4;s5;s7;s8;s9;s10;s11;s12;s2s6;s13s16;s14s17;s15s18;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.021490 0.000000 1.864168 5.363168 0.000000 1.878638 4.708964 3.030707 0.000000 1.889177 4.978316 2.983224 2.994658 0.000000 1.771922 2.414817 2.960279 3.036920 3.107506 0.000000 2.863905 6.277705 1.414513 3.242345 4.088773 3.984900 0.000000 2.889797 5.904149 3.848503 1.415042 3.242273 4.298900 3.906083 0.000000 2.893001 6.377375 3.291785 3.706068 1.416091 4.369118 4.172375 3.528582 0.000000 2.830837 5.823476 1.418021 4.349749 3.439937 3.513242 2.456444 5.118153 3.601225 0.000000 2.828635 4.518235 3.798273 1.416299 4.281043 3.322968 3.745793 2.456499 5.098959 5.139486 0.000000 2.843846 4.655007 4.215681 3.866850 1.413925 3.408595 5.405789 4.116261 2.455412 4.506099 5.001689 0.000000 4.176912 7.428913 2.445414 4.643657 5.239707 5.152891 1.413591 5.204105 5.108589 2.829649 5.060690 6.572358 0.000000 4.199070 6.767867 5.063910 2.445070 4.629525 5.436531 4.843176 1.413445 4.841761 6.398520 2.829978 5.389115 6.047137 0.000000 4.206069 7.309925 4.656367 4.946904 2.447093 5.522073 5.536498 4.559303 1.413629 4.756974 6.352420 2.831683 6.368520 5.746081 0.000000 4.153784 7.047070 2.447584 5.471824 4.753658 4.796041 2.831213 6.164190 4.658376 1.412282 6.159291 5.857869 2.448650 7.349067 5.709687 0.000000 4.157349 5.604432 5.025227 2.446433 5.406219 4.705378 4.714190 2.831849 6.078788 6.414735 1.412676 6.090907 5.923223 2.449557 7.247644 7.343878 0.000000 4.171718 5.871456 5.349345 5.064223 2.444783 4.800470 6.514829 5.021260 2.830158 5.476086 6.270874 1.413364 7.591863 6.206667 2.450173 6.726142 7.252666 0.000000 2.804859 1.280036 4.311740 3.489405 3.809341 1.432155 5.235461 4.667285 5.195907 4.928703 3.508931 3.663615 6.474167 5.615991 6.195407 6.226782 4.701355 4.982889 0.000000 4.689170 7.766985 2.826046 5.593389 5.515834 5.488762 2.451329 6.202033 5.317689 2.450344 6.128775 6.766028 1.413688 7.200746 6.448031 1.414845 7.136630 7.686578 6.899960 0.000000 4.702231 6.642483 5.555798 2.824634 5.549790 5.604547 5.189876 2.451433 5.974377 6.958504 2.450002 6.256139 6.368452 1.414441 6.991909 7.872260 1.414598 7.227332 5.633188 7.620538 0.000000 4.713104 7.096093 5.530775 5.514374 2.824419 5.699896 6.571128 5.209067 2.450278 5.583388 6.855122 2.450933 7.506482 6.364376 1.414744 6.664600 7.766083 1.414589 6.108094 7.551025 7.556560 0.000000 2.462808 2.756171 2.989692 3.902516 3.769092 1.093877 4.029090 5.190082 4.901776 3.188170 4.102686 4.121582 4.972374 6.343639 6.054832 4.317956 5.492209 5.446159 2.211823 5.093260 6.471573 6.285676 0.000000 3.002298 6.304028 2.182639 2.703939 4.333134 4.174573 1.095321 3.284291 4.482057 3.450153 3.014190 5.620581 2.178680 3.995361 5.852668 3.926525 3.776138 6.761130 5.226707 3.442997 4.206472 6.860138 4.426803 0.000000 3.038040 6.356867 3.898566 2.185121 2.751839 4.622939 4.127045 1.094873 2.703331 4.986558 3.450663 3.658486 5.341107 2.176230 3.579945 6.029760 3.926515 4.339194 5.089261 6.181479 3.441547 4.306387 5.480083 3.727153 0.000000 3.031316 6.883759 2.867099 3.677236 2.185812 4.674560 3.465379 3.456170 1.096589 3.253416 5.026312 3.449840 4.259194 4.701110 2.178655 4.093018 5.947846 3.926576 5.671586 4.532290 5.814613 3.443028 5.108412 3.809118 2.695287 0.000000 2.944660 5.480252 2.186024 4.712457 3.173569 3.342663 3.449947 5.490453 3.486143 1.095847 5.572647 3.966224 3.925478 6.850452 4.465169 2.177920 6.915700 4.853296 4.670202 3.442935 7.468487 5.067612 2.977424 4.356936 5.265629 3.453267 0.000000 2.912143 3.835015 3.788268 2.174655 4.610823 2.837911 3.837046 3.443645 5.580087 5.002554 1.096196 5.246247 5.074722 3.925934 6.876406 5.999464 2.188484 6.606254 3.002471 6.031869 3.449184 7.316165 3.457710 3.284486 4.348798 5.539892 5.393156 0.000000 2.939561 3.691711 4.520268 3.958915 2.178244 2.921140 5.733279 4.465143 3.446293 4.845210 4.848527 1.096251 6.952837 5.664333 3.927403 6.242800 5.971063 2.183553 2.836601 7.171269 6.322142 3.446299 3.675361 5.902689 4.250886 4.352464 4.260549 4.923615 0.000000 5.037992 8.228170 3.436378 5.182856 6.146805 6.028018 2.174452 5.630041 5.955125 3.924952 5.438093 7.505688 1.095306 6.256222 7.195887 3.442459 6.083140 8.521516 7.281106 2.180321 6.463486 8.388726 5.886483 2.502662 5.849563 5.035079 5.020779 5.505526 7.889522 0.000000 5.064728 7.737349 5.857705 3.436832 5.187191 6.402851 5.608746 2.175152 5.171163 7.134000 3.925337 5.902808 6.722345 1.095397 5.869491 8.036620 3.442956 6.514607 6.574972 7.859038 2.180682 6.498995 7.320336 4.793417 2.500535 5.018702 7.575193 5.021220 6.295646 6.873430 0.000000 5.069763 8.367359 5.240427 5.700407 3.439654 6.486504 5.956918 5.161234 2.176826 5.268970 7.115814 3.927203 6.617678 6.241135 1.095573 6.012412 7.929583 3.443614 7.234537 6.646359 7.553989 2.181131 6.965999 6.291939 4.117528 2.505052 5.078480 7.698043 5.022772 7.367729 6.222095 0.000000 5.003877 7.607933 3.439083 6.460867 5.399660 5.479843 3.926459 7.147474 5.258806 2.173712 7.174062 6.368708 3.442394 8.373917 6.135891 1.095250 8.395459 7.113383 6.887012 2.181587 8.934063 7.012983 4.883501 5.021769 6.937520 4.784252 2.502313 6.964165 6.752898 4.349608 9.038942 6.380332 0.000000 5.001976 5.855272 5.797285 3.437666 6.382276 5.273669 5.409521 3.926969 7.121568 7.158740 2.173953 7.009332 6.523102 3.443390 8.311603 8.027295 1.095163 8.210919 5.143435 7.753890 2.181711 8.797170 5.972698 4.466401 5.021564 6.982349 7.678492 2.518140 6.778793 6.591691 4.350094 9.010490 9.073383 0.000000 5.018551 6.028579 6.306461 5.879093 3.436280 5.370941 7.510816 5.871628 3.925458 6.390140 6.984780 2.175148 8.608929 6.978405 3.443611 7.655197 7.935973 1.095315 5.316752 8.675366 7.935632 2.181095 6.008201 7.740938 5.254708 5.021833 5.676482 7.264717 2.511107 9.553569 7.271025 4.350089 7.982430 8.843330 0.000000 2.880470 2.081897 4.634551 3.065776 3.627164 2.163435 5.468093 4.034083 4.987949 5.435462 3.154182 3.393040 6.810178 4.869522 5.909874 6.782058 4.173198 4.643452 1.128783 7.378464 4.931044 5.767379 3.158045 5.290091 4.476661 5.526208 5.230745 2.960043 2.611828 7.560911 5.768925 6.950567 7.515772 4.699292 4.956827 0.000000 5.784541 8.766172 3.921567 6.644424 6.562916 6.534400 3.443477 7.206555 6.272752 3.442358 7.128783 7.806412 2.179409 8.143022 7.321422 2.180153 8.073055 8.672015 7.946499 1.095523 8.538850 8.460336 6.068043 4.347002 7.171838 5.442958 4.346861 7.014993 8.230565 2.512494 8.758337 7.414171 2.513579 8.642057 9.660734 8.456377 0.000000 5.797805 7.543779 6.602387 3.920298 6.599570 6.656401 6.134370 3.443389 6.964369 8.011304 3.442432 7.265851 7.229413 2.179621 7.914602 8.872911 2.180209 8.173801 6.602745 8.532611 1.095674 8.469078 7.517703 5.103483 4.344822 6.781007 8.550365 4.356178 7.325352 7.204885 2.511852 8.419092 9.945841 2.514249 8.845730 5.862834 9.403328 0.000000 5.808730 8.035019 6.579822 6.560010 3.920109 6.755348 7.598727 6.156122 3.442671 6.554267 7.900832 3.443154 8.476277 7.226959 2.179866 7.560332 8.757314 2.179943 7.102427 8.462674 8.463553 1.095695 7.321724 7.895381 5.207212 4.347167 6.001096 8.387376 4.351509 9.343879 7.246670 2.512231 7.824357 9.794485 2.512768 6.735083 9.322806 9.326735 0.000000 0.2465605 0.2400736 0.1930072 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= 250 251 251 251 252 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 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= 73665 LenC2= 13007 LenP2D= 40921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 8.71D-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= 251 251 251 252 252 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1186.98054609724 -1187.01698555481 -0.036439457572 -1186.74558760680 0.271397948015 -1187.12413613770 -0.378548530902 -1187.31014043906 -0.186004301364 -1187.36007630988 -0.049935870812 -1187.44055342546 -0.080477115588 -1187.44382798204 -0.003274556575 -1187.44647387056 -0.002645888525 -1187.44692992183 -0.000456051268 -1187.44698901299 -0.000059091160 -1187.44700756726 -0.000018554266 -1187.44692535556 0.000082211701 -1187.44692234694 0.000003008618 -1187.44692661639 -0.000004269445 -1187.44692661506 0.000000001326 -1187.44692676987 -0.000000154807 -1187.44692678139 -0.000000011520 -1187.44692678159 -0.000000000202 -1187.44692678164 -0.000000000051 -1187.44692678164 0.000000000001 -1187.44692678 21 1.183663290700e+03 -6.436157063019e+03 2.235904091764e+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. 1.36173843e+00 -2.04102626e-01 3.06748249e+00 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 15 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001921628 -0.000003071 -0.077032686 -0.037693218 0.013151310 -0.079228577 0.011987945 0.006623006 0.011979812 -0.001372070 -0.022736383 0.023986712 -0.013041769 0.007333795 0.029870906 -0.014133657 -0.019008873 -0.025973259 0.004497652 -0.004661426 0.010928529 -0.001867147 0.000456172 0.010415324 0.006566628 0.008674344 0.004643879 -0.002108171 0.014239366 -0.009368413 0.005393090 -0.003240841 -0.011264615 -0.008163650 -0.009543069 -0.000832800 0.007119497 -0.003431984 0.007420111 -0.002801639 -0.002418895 0.012520491 0.000286685 0.009357418 0.002361091 0.001635130 0.006253556 -0.006166571 0.003120210 -0.005585924 -0.004851185 -0.006812829 -0.006157556 -0.003074865 0.063387176 0.014434126 0.073511371 0.012361680 0.005545571 0.002309820 0.000584292 -0.012333293 0.003884578 -0.010002534 0.008329790 0.005711849 -0.003594257 0.007120200 0.009298903 -0.002915855 -0.006826744 0.003300216 -0.003241115 0.005475618 0.004484266 0.008049055 0.001151491 0.000117274 -0.005949055 -0.001178603 -0.004257045 -0.001470076 0.007546877 -0.006079706 -0.000233883 -0.006416785 -0.004242153 0.003754752 -0.002104281 0.004615464 -0.001411426 -0.001594994 0.006121350 0.001224005 0.005638387 0.002721621 0.000857930 0.004353043 -0.004170358 0.001589884 -0.003803625 -0.004568040 -0.005319732 -0.002923198 -0.000967093 -0.012978424 -0.011641819 0.006294909 0.005783870 0.003159031 0.000956896 0.000149953 -0.006416740 0.002076779 -0.005160554 0.003185002 0.002545219 0.079228577 0.016196460 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1187.50152842837 -1187.50155939912 -0.000030970750 -1187.50155938551 0.000000013616 -1187.50155949158 -0.000000106070 -1187.50155953978 -0.000000048204 -1187.50155955029 -0.000000010504 -1187.50155955048 -0.000000000196 -1187.50155955052 -0.000000000037 -1187.50155955051 0.000000000008 -1187.50155955 9 1.182000408653e+03 -6.352355231142e+03 2.194825305725e+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 -76.426651 -18.687052 -9.945717 -9.941404 -9.936488 -9.932737 -9.932709 -9.931148 -9.930660 -9.929794 -9.929382 -9.929200 -9.929117 -9.928732 -9.928073 -9.927448 -9.927158 -9.926997 -9.926248 -9.925877 -9.924914 -9.868474 -6.403621 -4.619959 -4.619049 -4.618216 -0.873129 -0.807027 -0.797385 -0.795049 -0.736918 -0.699896 -0.697568 -0.696774 -0.694674 -0.692662 -0.660168 -0.599927 -0.571741 -0.566381 -0.565857 -0.560305 -0.556033 -0.528809 -0.491975 -0.484864 -0.479933 -0.459486 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0.75731 0.54876 0.76747 0.89503 0.94047 0.21019 -0.04260 0.22284 1.17441 0.81400 0.75627 0.55649 0.89419 0.79350 0.91581 -0.01758 0.20208 0.22214 1.17442 0.81413 0.75625 0.52735 0.91116 0.90516 0.78667 0.12281 0.00146 0.22361 1.17442 0.81412 0.75571 0.53141 0.78245 0.89934 0.92135 0.21143 -0.01781 0.16184 1.17442 0.81413 0.75571 0.52945 0.90248 0.80406 0.89599 -0.03078 0.20662 0.18301 1.17442 0.81413 0.75670 0.52882 0.89238 0.92832 0.78145 -0.01649 0.16628 0.20093 1.17442 0.81413 0.75646 0.53191 0.78097 0.91935 0.90246 0.22126 0.10601 0.02199 1.17442 0.81413 0.75691 0.52948 0.92891 0.79341 0.87877 0.14546 0.15910 0.04021 1.17460 0.81415 0.78364 0.41571 0.81639 0.81957 0.86735 0.18364 0.17949 0.04070 1.17444 0.81415 0.75785 0.53824 0.91665 0.90650 0.77425 0.11793 0.03468 0.19016 1.17444 0.81414 0.75835 0.53867 0.76875 0.92725 0.89972 0.19429 0.12469 0.02121 1.17444 0.81415 0.75797 0.53686 0.91793 0.79954 0.87902 0.07649 0.19989 0.06766 0.50275 0.22696 0.51306 0.22406 0.51456 0.22288 0.51497 0.21667 0.51357 0.22105 0.50874 0.19907 0.51069 0.20622 0.51485 0.24892 0.51500 0.24966 0.51517 0.24904 0.51465 0.24758 0.51445 0.24493 0.51448 0.24643 0.51250 0.36349 0.51488 0.24876 0.51489 0.24922 0.51499 0.24953 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 P O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.722269 -0.284860 -0.060729 -0.074464 -0.020057 -0.574509 -0.292178 -0.271104 -0.306502 -0.265375 -0.287902 -0.311317 -0.223019 -0.234247 -0.235078 -0.226945 -0.228954 -0.220798 -0.095231 -0.224849 -0.221508 -0.223961 0.270282 0.262878 0.262557 0.268365 0.265386 0.292187 0.283094 0.236229 0.235342 0.235790 0.237762 0.240618 0.239090 0.124010 0.236363 0.235891 0.235478 0.00000 1.10776766e+00 8.07412758e-01 3.50637579e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8157 2.0522 8.9123 9.5692 -121.7835 -118.1993 -165.6181 -5.1379 -12.1936 -10.4810 13.4168 17.0010 -30.4178 -5.1379 -12.1936 -10.4810 3.9685 -21.2512 216.5170 33.2799 58.8559 38.7606 38.0707 46.9075 34.9609 5.4132 -3127.4569 -3309.3156 -2827.4132 -26.5464 95.1410 -18.3614 -147.7824 -230.3999 -262.4003 -1119.1885 -1045.4069 -941.5514 13.7861 -72.2537 -104.5207 0 -1187.5015596 4.688E-9 5.339E-6 9.9750922,12.639806,-22.6148982,-3.8199112,-9.0656509,-7.7923659 C01 [X(C20H17O1P1)] 1.1077677 0.8074128 3.5063758 @ -0.000011865 0.000016020 0.000001277 0.000003849 0.000005264 0.000008489 0.000020113 0.000006380 -0.000005676 -0.000002137 0.000000585 0.000010015 -0.000005809 0.000000560 0.000008477 0.000000430 -0.000009226 -0.000001926 0.000001289 -0.000000716 -0.000005202 -0.000013381 -0.000005580 -0.000005567 -0.000001843 0.000008201 -0.000011352 -0.000006125 -0.000015810 0.000002120 0.000004958 0.000005722 0.000004782 0.000005532 -0.000005973 0.000002761 -0.000005862 -0.000004085 0.000004347 -0.000002549 -0.000007438 -0.000002312 0.000002283 -0.000000198 -0.000000572 0.000006051 0.000001821 0.000002098 0.000000902 0.000004307 -0.000010029 -0.000002440 0.000005651 -0.000003774 -0.000009175 -0.000005108 -0.000003229 0.000002587 0.000000149 0.000000554 -0.000006795 0.000003580 0.000008785 0.000000803 0.000002256 -0.000002414 0.000004220 0.000003405 0.000000084 -0.000003558 0.000003090 0.000004962 0.000001111 -0.000000835 -0.000000556 0.000004491 -0.000005445 0.000000902 0.000002089 -0.000000968 -0.000000017 -0.000000850 -0.000004578 -0.000001174 0.000003837 -0.000001587 -0.000004716 0.000001143 -0.000004823 0.000000533 -0.000003362 -0.000001268 0.000001528 0.000002586 0.000001520 -0.000002115 0.000000226 -0.000001656 0.000002018 -0.000002780 0.000000382 0.000000915 0.000001879 0.000001289 -0.000001630 0.000010562 0.000005781 -0.000004452 0.000002682 -0.000002684 0.000001721 -0.000004670 -0.000000752 0.000001991 -0.000000420 0.000002767 -0.000001649 287.18716099999983 AuxInfo=1/0/N:20,21,22,13,16,14,17,15,18,7,10,8,11,9,12,19,6,3,4,5,2,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.4/rA:39P4O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s3;s4;s5;s3;s4;s5;s7;s8;s9;s10;s11;s12;s2s6;s13s16;s14s17;s15s18;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000075051 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C20H17OP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.18716099999983 0 1 AuxInfo=1/0/N:20,21,22,13,16,14,17,15,18,7,10,8,11,9,12,19,6,3,4,5,2,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.4/rA:39P4O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s3;s4;s5;s3;s4;s5;s7;s8;s9;s10;s11;s12;s2s6;s13s16;s14s17;s15s18;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17869.inp" -scrdir="/scratch/" chk=000075051-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000075051 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 31 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000163 0.000042 0.039114 0.013449 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.397861e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1788.0279925239 262 608 262 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 0 287.18716099999983 AuxInfo=1/0/N:20,21,22,13,16,14,17,15,18,7,10,8,11,9,12,19,6,3,4,5,2,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.4/rA:39P4O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s3;s4;s5;s3;s4;s5;s7;s8;s9;s10;s11;s12;s2s6;s13s16;s14s17;s15s18;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.021490 0.000000 1.864168 5.363168 0.000000 1.878638 4.708965 3.030708 0.000000 1.889177 4.978315 2.983224 2.994657 0.000000 1.771923 2.414817 2.960279 3.036921 3.107506 0.000000 2.863904 6.277705 1.414512 3.242344 4.088773 3.984899 0.000000 2.889796 5.904149 3.848504 1.415042 3.242272 4.298900 3.906083 0.000000 2.893001 6.377374 3.291785 3.706067 1.416090 4.369118 4.172375 3.528581 0.000000 2.830837 5.823476 1.418021 4.349749 3.439937 3.513242 2.456444 5.118154 3.601225 0.000000 2.828634 4.518235 3.798273 1.416299 4.281042 3.322968 3.745792 2.456499 5.098958 5.139486 0.000000 2.843846 4.655007 4.215681 3.866850 1.413925 3.408595 5.405789 4.116261 2.455411 4.506098 5.001689 0.000000 4.176912 7.428913 2.445414 4.643656 5.239707 5.152891 1.413591 5.204105 5.108589 2.829650 5.060690 6.572358 0.000000 4.199069 6.767866 5.063911 2.445069 4.629526 5.436531 4.843175 1.413446 4.841761 6.398520 2.829978 5.389115 6.047136 0.000000 4.206070 7.309925 4.656368 4.946904 2.447094 5.522074 5.536498 4.559303 1.413630 4.756975 6.352420 2.831683 6.368521 5.746081 0.000000 4.153783 7.047070 2.447583 5.471824 4.753657 4.796041 2.831213 6.164190 4.658375 1.412281 6.159290 5.857868 2.448650 7.349066 5.709687 0.000000 4.157348 5.604431 5.025227 2.446433 5.406218 4.705377 4.714189 2.831849 6.078787 6.414735 1.412676 6.090907 5.923223 2.449557 7.247644 7.343877 0.000000 4.171718 5.871457 5.349345 5.064223 2.444783 4.800470 6.514829 5.021259 2.830158 5.476086 6.270874 1.413364 7.591863 6.206668 2.450172 6.726141 7.252665 0.000000 2.804859 1.280036 4.311740 3.489405 3.809340 1.432155 5.235461 4.667285 5.195906 4.928703 3.508931 3.663615 6.474166 5.615991 6.195407 6.226781 4.701354 4.982890 0.000000 4.689170 7.766984 2.826045 5.593388 5.515833 5.488762 2.451329 6.202032 5.317689 2.450344 6.128774 6.766027 1.413688 7.200746 6.448032 1.414845 7.136629 7.686578 6.899959 0.000000 4.702230 6.642482 5.555799 2.824634 5.549790 5.604547 5.189876 2.451434 5.974377 6.958504 2.450002 6.256139 6.368452 1.414441 6.991909 7.872260 1.414598 7.227332 5.633189 7.620537 0.000000 4.713104 7.096093 5.530775 5.514373 2.824419 5.699896 6.571128 5.209067 2.450278 5.583388 6.855122 2.450933 7.506482 6.364377 1.414743 6.664600 7.766083 1.414589 6.108094 7.551025 7.556560 0.000000 2.462809 2.756171 2.989692 3.902517 3.769092 1.093877 4.029090 5.190083 4.901776 3.188170 4.102686 4.121582 4.972375 6.343639 6.054832 4.317956 5.492209 5.446159 2.211822 5.093259 6.471573 6.285676 0.000000 3.002297 6.304028 2.182639 2.703938 4.333133 4.174573 1.095320 3.284291 4.482056 3.450153 3.014190 5.620581 2.178680 3.995360 5.852668 3.926524 3.776138 6.761130 5.226706 3.442996 4.206473 6.860137 4.426804 0.000000 3.038040 6.356867 3.898567 2.185121 2.751839 4.622940 4.127045 1.094872 2.703331 4.986559 3.450663 3.658486 5.341108 2.176230 3.579945 6.029760 3.926514 4.339194 5.089261 6.181479 3.441546 4.306387 5.480084 3.727153 0.000000 3.031316 6.883759 2.867100 3.677236 2.185812 4.674561 3.465379 3.456170 1.096589 3.253417 5.026312 3.449840 4.259194 4.701110 2.178655 4.093018 5.947846 3.926576 5.671586 4.532291 5.814614 3.443027 5.108413 3.809118 2.695287 0.000000 2.944660 5.480252 2.186024 4.712457 3.173569 3.342663 3.449947 5.490453 3.486142 1.095846 5.572647 3.966223 3.925478 6.850452 4.465169 2.177920 6.915699 4.853296 4.670201 3.442935 7.468487 5.067612 2.977424 4.356935 5.265630 3.453267 0.000000 2.912143 3.835015 3.788269 2.174656 4.610823 2.837912 3.837045 3.443645 5.580087 5.002555 1.096195 5.246247 5.074722 3.925934 6.876407 5.999464 2.188483 6.606254 3.002472 6.031868 3.449184 7.316165 3.457710 3.284486 4.348798 5.539893 5.393156 0.000000 2.939561 3.691711 4.520268 3.958915 2.178243 2.921140 5.733279 4.465142 3.446293 4.845210 4.848527 1.096251 6.952837 5.664333 3.927403 6.242799 5.971063 2.183554 2.836601 7.171268 6.322142 3.446299 3.675361 5.902689 4.250886 4.352464 4.260549 4.923616 0.000000 5.037992 8.228170 3.436378 5.182856 6.146805 6.028018 2.174452 5.630042 5.955125 3.924952 5.438093 7.505687 1.095305 6.256222 7.195887 3.442459 6.083140 8.521516 7.281105 2.180321 6.463486 8.388726 5.886483 2.502662 5.849564 5.035080 5.020779 5.505526 7.889522 0.000000 5.064727 7.737349 5.857705 3.436831 5.187192 6.402850 5.608745 2.175151 5.171163 7.134000 3.925336 5.902808 6.722344 1.095397 5.869492 8.036619 3.442955 6.514607 6.574972 7.859038 2.180682 6.498995 7.320336 4.793417 2.500535 5.018702 7.575193 5.021219 6.295646 6.873430 0.000000 5.069763 8.367359 5.240427 5.700407 3.439654 6.486504 5.956917 5.161233 2.176826 5.268970 7.115813 3.927203 6.617678 6.241135 1.095573 6.012411 7.929582 3.443614 7.234537 6.646358 7.553989 2.181131 6.965999 6.291938 4.117528 2.505051 5.078480 7.698043 5.022771 7.367729 6.222095 0.000000 5.003877 7.607933 3.439083 6.460867 5.399659 5.479843 3.926459 7.147474 5.258806 2.173712 7.174062 6.368707 3.442395 8.373917 6.135891 1.095251 8.395459 7.113383 6.887012 2.181587 8.934064 7.012983 4.883501 5.021768 6.937520 4.784252 2.502313 6.964165 6.752897 4.349608 9.038941 6.380332 0.000000 5.001975 5.855272 5.797285 3.437666 6.382276 5.273669 5.409520 3.926969 7.121568 7.158740 2.173954 7.009332 6.523101 3.443390 8.311604 8.027294 1.095163 8.210919 5.143435 7.753889 2.181712 8.797170 5.972698 4.466401 5.021564 6.982349 7.678492 2.518139 6.778793 6.591691 4.350094 9.010490 9.073383 0.000000 5.018552 6.028580 6.306462 5.879094 3.436281 5.370942 7.510816 5.871628 3.925459 6.390141 6.984780 2.175149 8.608929 6.978405 3.443611 7.655197 7.935974 1.095316 5.316753 8.675366 7.935633 2.181095 6.008202 7.740938 5.254709 5.021834 5.676482 7.264718 2.511108 9.553570 7.271025 4.350089 7.982430 8.843330 0.000000 2.880470 2.081897 4.634551 3.065777 3.627164 2.163435 5.468092 4.034083 4.987948 5.435461 3.154182 3.393039 6.810177 4.869522 5.909874 6.782057 4.173198 4.643451 1.128783 7.378463 4.931044 5.767379 3.158045 5.290091 4.476661 5.526208 5.230744 2.960043 2.611828 7.560911 5.768924 6.950567 7.515771 4.699292 4.956827 0.000000 5.784541 8.766173 3.921567 6.644424 6.562916 6.534400 3.443478 7.206555 6.272752 3.442358 7.128782 7.806412 2.179410 8.143022 7.321423 2.180153 8.073055 8.672015 7.946499 1.095523 8.538851 8.460336 6.068043 4.347002 7.171839 5.442958 4.346861 7.014993 8.230565 2.512494 8.758337 7.414171 2.513579 8.642057 9.660734 8.456377 0.000000 5.797805 7.543779 6.602388 3.920298 6.599571 6.656402 6.134370 3.443389 6.964369 8.011304 3.442432 7.265851 7.229412 2.179621 7.914603 8.872911 2.180209 8.173801 6.602745 8.532611 1.095674 8.469078 7.517704 5.103483 4.344822 6.781007 8.550365 4.356178 7.325352 7.204885 2.511852 8.419093 9.945841 2.514250 8.845731 5.862835 9.403328 0.000000 5.808731 8.035019 6.579822 6.560009 3.920110 6.755348 7.598727 6.156122 3.442672 6.554268 7.900832 3.443154 8.476277 7.226959 2.179866 7.560332 8.757314 2.179943 7.102427 8.462674 8.463553 1.095695 7.321724 7.895380 5.207212 4.347167 6.001096 8.387376 4.351509 9.343879 7.246670 2.512232 7.824357 9.794485 2.512767 6.735082 9.322807 9.326736 0.000000 C20H17OP 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 0 287.18716099999983 AuxInfo=1/0/N:20,21,22,13,16,14,17,15,18,7,10,8,11,9,12,19,6,3,4,5,2,1/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1,22.4/rA:39P4O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s3;s4;s5;s3;s4;s5;s7;s8;s9;s10;s11;s12;s2s6;s13s16;s14s17;s15s18;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2465605 0.2400736 0.1930073 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= 73665 LenC2= 13007 LenP2D= 40921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 8.71D-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= 252 252 252 252 252 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1187.04967251642 -1187.06522904036 -0.015556523943 -1186.92781997087 0.137409069496 -1186.67531249552 0.252507475347 -1187.47906668974 -0.803754194224 -1187.45751184688 0.021554842863 -1187.38053935432 0.076972492556 -1187.38062809616 -0.000088741837 -1187.34098224600 0.039645850162 -1187.45767870775 -0.116696461747 -1187.49468338217 -0.037004674426 -1187.49856189473 -0.003878512556 -1187.50106592688 -0.002504032152 -1187.50152880169 -0.000462874808 -1187.50153396105 -0.000005159359 -1187.50153501432 -0.000001053276 -1187.50153513892 -0.000000124593 -1187.50153514747 -0.000000008549 -1187.50153514915 -0.000000001684 -1187.50153514927 -0.000000000119 -1187.50153514927 -0.000000000002 -1187.50153515 21 1.182000424975e+03 -6.352355339035e+03 2.194825386387e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228136 IEndB= 228136 NGot= 402653184 MDV= 402510595 LenX= 402510595 LenY= 402441510 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. 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= 402652528 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. 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= 5.93D+02 7.82D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 1.11D+02 1.77D+00. 117 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 6.16D-01 5.53D-02. 117 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 2.43D-04 9.60D-04. 89 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 5.04D-08 1.82D-05. 15 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 9.65D-12 1.89D-07. 3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 3.33D-15 4.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 575 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.785 -4.220 246.650 13.026 11.188 234.209 468.982 -10.944 443.361 60.736 46.335 521.224 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6488.100S 2017-06-10T16:07:01.000+02:00 -76.42665 -18.68703 -9.94571 -9.94141 -9.93649 -9.93274 -9.93272 -9.93116 -9.93067 -9.92979 -9.92937 -9.92920 -9.92912 -9.92873 -9.92808 -9.92745 -9.92716 -9.92700 -9.92625 -9.92588 -9.92491 -9.86845 -6.40362 -4.61996 -4.61905 -4.61822 -0.87311 -0.80703 -0.79739 -0.79505 -0.73692 -0.69990 -0.69757 -0.69677 -0.69468 -0.69266 -0.66016 -0.59992 -0.57174 -0.56638 -0.56586 -0.56031 -0.55603 -0.52881 -0.49197 -0.48486 -0.47993 -0.45948 -0.43041 -0.42955 -0.42694 -0.41974 -0.41936 -0.41491 -0.39797 -0.39627 -0.39420 -0.39159 -0.38600 -0.38306 -0.35005 -0.34705 -0.34433 -0.34371 -0.33538 -0.32648 -0.32268 -0.32124 -0.31271 -0.31125 -0.29278 -0.28178 -0.25662 -0.25179 -0.25102 -0.24718 -0.24526 -0.24483 -0.15602 -0.14627 -0.07563 -0.07193 -0.06642 -0.06565 -0.05581 -0.05471 0.00034 0.02270 0.03166 0.05445 0.05993 0.07489 0.07932 0.08479 0.09916 0.10478 0.10720 0.11543 0.11652 0.11814 0.12435 0.12486 0.12617 0.12845 0.13180 0.13670 0.14341 0.14774 0.15166 0.16218 0.17566 0.19015 0.20429 0.20953 0.21352 0.21850 0.22400 0.23570 0.23768 0.24381 0.24622 0.24744 0.25018 0.25406 0.26126 0.26994 0.27463 0.28197 0.28517 0.29229 0.29731 0.30918 0.30963 0.31709 0.32710 0.32965 0.33664 0.33973 0.34338 0.34717 0.34806 0.35111 0.35364 0.35639 0.36608 0.37310 0.37689 0.37873 0.38671 0.39039 0.39579 0.39832 0.40391 0.40616 0.40882 0.41044 0.42025 0.42732 0.43031 0.43601 0.44774 0.45069 0.45270 0.46198 0.46862 0.47387 0.48379 0.49438 0.50200 0.50881 0.51515 0.53779 0.54947 0.55771 0.56910 0.57497 0.58785 0.59216 0.59883 0.60528 0.60814 0.61169 0.61791 0.62476 0.63500 0.65684 0.66194 0.68442 0.68833 0.70851 0.70964 0.71889 0.74230 0.77339 0.78051 0.80130 0.81709 0.82892 0.86335 0.86491 0.88876 0.89145 0.89661 0.89940 0.91567 0.92476 0.93761 0.94140 0.95644 0.97175 0.97783 0.98870 1.00531 1.02260 1.02896 1.03785 1.05082 1.08829 1.11213 1.12058 1.12659 1.16677 1.18057 1.18797 1.21520 1.24862 1.27620 1.28465 1.29695 1.34865 1.37251 1.37975 1.48080 1.49495 1.49901 1.72557 4.87921 4.88828 4.91308 6.58116 22.29299 22.30536 22.31030 22.44054 22.52638 22.53215 22.53463 22.53833 22.53946 22.55684 22.62260 22.62765 22.63103 22.65688 22.65908 22.66261 22.67298 22.75556 22.75991 22.76380 41.60290 167.01648 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 P O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.722480 -0.284883 -0.060754 -0.074705 -0.020157 -0.574374 -0.292273 -0.271110 -0.306533 -0.265363 -0.287728 -0.311299 -0.222933 -0.234124 -0.235063 -0.226912 -0.228943 -0.220730 -0.095270 -0.224880 -0.221608 -0.223995 0.270170 0.262910 0.262572 0.268418 0.265353 0.292133 0.283060 0.236190 0.235305 0.235768 0.237750 0.240615 0.239074 0.124020 0.236385 0.235940 0.235493 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 P O C C C C C C C C C C C C C C C C C C C C 0.722480 -0.284883 -0.060754 -0.074705 -0.020157 -0.304204 -0.029363 -0.008538 -0.038115 -0.000010 0.004405 -0.028239 0.013257 0.001181 0.000705 0.010838 0.011672 0.018344 0.028750 0.011505 0.014332 0.011498 0.00000 -1.17643675e+00 -7.70848334e-01 -3.49235476e+00 2.55784919e+02 -4.22047800e+00 2.46649947e+02 1.30262425e+01 1.11884175e+01 2.34208928e+02 -3.3017 -3.1197 -0.0016 -0.0014 -0.0003 11.7489 14.3268 33.5945 42.7097 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 14.1965 33.5590 42.6253 50.0487 53.7653 64.7247 66.8857 70.0121 155.5172 180.3206 183.5747 199.3381 228.5161 242.3761 243.1169 258.8093 275.5738 337.9741 395.1166 398.1106 402.1901 432.2164 447.3483 464.1171 502.7535 511.5693 539.6897 611.3251 612.1796 613.2013 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