Gaussian 09 GINC-KIMIK2020 CBGUSER 000023191 EM64L-G09RevD.01 28-Apr-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 341.66719999999975 0 1 AuxInfo=1/0/N:24,25,11,12,13,14,19,20,21,22,9,10,15,16,23,17,18,1,4,5,8,7,6,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(19,20)(21,22)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:41ClOONNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5;s9;s9;s10;s10;s2;s3;s4s6s8;s5s6s7;s11s15;s12s15;s13s16;s14s16;s1s7s8;s2;s3;s4;s5;s11;s12;s13;s14;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8615.inp" -scrdir="/scratch/" chk=000023191.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 000023191 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 35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 19 20 21 22 24 24 24 25 25 25 23 15 24 16 25 9 17 26 10 18 27 17 18 18 23 17 23 11 12 13 14 19 28 20 29 21 30 22 31 19 20 21 22 32 33 34 35 36 37 38 39 40 41 1.7078 1.3608 1.4268 1.361 1.4269 1.4103 1.4084 1.0156 1.4074 1.4118 1.0157 1.3444 1.3428 1.3427 1.3427 1.3443 1.3428 1.3948 1.3949 1.3962 1.3964 1.3949 1.087 1.3948 1.0849 1.3948 1.0872 1.3949 1.0849 1.3949 1.395 1.3948 1.395 1.0867 1.0848 1.0866 1.0848 1.095 1.0954 1.0952 1.0953 1.0954 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 15 16 9 9 17 10 10 18 17 18 17 4 4 11 5 5 13 9 9 19 9 9 20 10 10 21 10 10 22 2 2 19 3 3 21 4 4 6 5 5 6 11 11 15 12 12 15 13 13 16 14 14 16 1 1 7 2 2 2 36 36 37 3 3 3 39 39 40 2 3 4 4 4 5 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 24 25 17 26 26 18 27 27 18 23 23 11 12 12 13 14 14 19 28 28 20 29 29 21 30 30 22 31 31 19 20 20 21 22 22 6 8 8 6 7 7 15 32 32 15 33 33 16 34 34 16 35 35 7 8 8 36 37 38 37 38 38 39 40 41 40 41 41 117.0863 117.0766 132.6264 114.3344 112.5862 132.5968 114.4589 112.489 113.4933 113.3737 113.4964 120.0131 119.9872 119.9997 120.1196 120.0898 119.7906 119.9997 120.7188 119.2816 120.0034 122.3799 117.5492 120.1067 120.6383 119.255 120.1069 122.3078 117.5179 120.0242 119.9875 119.9883 120.0175 119.9851 119.9974 116.8556 116.7697 126.3747 116.7216 116.6476 126.6308 120.0073 119.6707 120.322 120.0017 116.18 123.8159 120.0049 119.6676 120.3274 119.9934 116.1798 123.8243 116.6762 116.6926 126.6311 107.176 111.5639 111.544 106.9643 106.972 112.2666 111.5485 111.5633 107.1707 112.2626 106.9766 106.9651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 15 15 15 25 25 16 16 16 17 17 26 26 9 9 26 26 18 18 27 27 10 10 27 27 18 18 17 17 23 23 18 18 23 23 17 17 4 4 12 12 4 4 11 11 5 5 14 14 5 5 13 13 9 9 28 28 9 9 29 29 10 10 30 30 10 10 31 31 2 2 20 20 2 2 19 19 3 3 22 22 3 3 21 21 2 2 2 2 2 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 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 15 15 24 24 24 16 16 25 25 25 9 9 9 9 17 17 17 17 10 10 10 10 18 18 18 18 17 17 18 18 18 18 23 23 17 17 23 23 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 19 20 36 37 38 21 22 39 40 41 11 12 11 12 6 8 6 8 13 14 13 14 6 7 6 7 4 8 5 7 5 6 1 8 4 6 1 7 19 28 19 28 20 29 20 29 21 30 21 30 22 31 22 31 15 32 15 32 15 33 15 33 16 34 16 34 16 35 16 35 11 32 11 32 12 33 12 33 13 34 13 34 14 35 14 35 -179.9974 0.0676 -179.8627 -63.0848 63.361 179.9974 0.0667 63.3609 -63.0826 -179.858 -150.0485 29.9895 21.4962 -158.4657 0.0485 -179.9579 -171.6082 8.3853 -150.0536 29.9771 21.4647 -158.5046 0.0641 -179.9272 -171.5808 8.4279 -179.997 0.0101 179.9989 -0.0108 -179.9955 0.0142 -179.8853 -0.0176 179.9942 -0.013 179.8847 0.0171 -179.9468 0.0956 0.0151 -179.9425 179.9486 3.0089 -0.0133 -176.953 -179.9574 0.0864 0.012 -179.9442 179.9602 3.0206 -0.0092 -176.9487 -0.0175 -179.9734 179.9408 -0.0152 0.0139 -179.4389 177.0991 -2.3538 -0.0127 -179.969 179.9441 -0.0122 0.0071 -179.4408 177.0906 -2.3573 -179.9169 0.0388 0.0181 179.9738 179.9186 -0.6724 -0.0163 179.3927 -179.9201 0.0359 0.0106 179.9666 179.9229 -0.6735 -0.0078 179.3958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 88982 LenC2= 14448 LenP2D= 44828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 4.65D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00421 0.01328 0.01337 0.01558 0.01567 0.01571 0.01589 0.01971 0.01974 0.02034 0.02044 0.02131 0.02147 0.02150 0.02151 0.02154 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02160 0.02164 0.02165 0.02173 0.02207 0.02209 0.02339 0.02379 0.02439 0.02448 0.03365 0.04297 0.09752 0.10033 0.10697 0.10698 0.13302 0.15061 0.15998 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16010 0.16023 0.16059 0.16141 0.18419 0.21974 0.22000 0.22009 0.22953 0.22972 0.23243 0.23997 0.24200 0.24525 0.24986 0.25000 0.25000 0.25000 0.25000 0.25002 0.25463 0.25644 0.27763 0.33398 0.34089 0.34197 0.34208 0.34213 0.34245 0.34482 0.34945 0.35149 0.35178 0.35204 0.35334 0.35407 0.35424 0.35778 0.37927 0.40894 0.41448 0.42184 0.42347 0.42571 0.43474 0.43894 0.44123 0.44245 0.45043 0.45106 0.45633 0.46241 0.46407 0.46421 0.46473 0.46482 0.46945 0.47610 0.50901 0.51722 0.52765 0.53776 0.55321 0.56416 0.56561 0.56778 0.58993 RFO step: Lambda=-5.29838041D-07. 1 2 3 0.00107573 0.00000244 0.00000000 0.00000137 0.00000130 0.00000130 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 3.43545 2.65261 2.76682 2.65261 2.76682 2.68965 2.59428 1.93580 2.68966 2.59432 1.93579 2.58539 2.58535 2.62958 2.53963 2.62964 2.53960 2.69043 2.67535 2.69041 2.67534 2.65066 2.07316 2.66928 2.06131 2.65067 2.07316 2.66928 2.06132 2.67955 2.67594 2.67954 2.67595 2.06701 2.06762 2.06701 2.06762 2.07837 2.09346 2.09302 2.09302 2.09346 2.07837 2.04900 2.04900 2.29373 2.03712 1.95225 2.29365 2.03720 1.95225 2.00352 1.98162 1.98163 2.04170 2.16264 2.07834 2.04175 2.16261 2.07831 2.10769 2.09297 2.08253 2.09846 2.08439 2.10029 2.10771 2.09293 2.08254 2.09850 2.08442 2.10022 2.01348 2.18228 2.08742 2.01350 2.18226 2.08742 2.12445 1.97834 2.18037 2.12441 1.97834 2.18040 2.09460 2.11497 2.07361 2.09985 2.06996 2.11331 2.09459 2.11498 2.07361 2.09983 2.06996 2.11333 2.02243 2.02246 2.23829 1.83550 1.94302 1.94305 1.91374 1.91448 1.91262 1.94305 1.94302 1.83550 1.91262 1.91448 1.91374 -3.12133 0.01712 3.13354 -1.07838 1.06137 -3.12125 0.01722 1.06150 -1.07826 3.13366 -2.93313 0.24313 0.22428 -2.88264 0.07436 -3.07549 -3.08245 0.05088 -2.93068 0.24577 0.22617 -2.88057 0.07416 -3.07584 -3.08211 0.05107 -3.13507 0.01577 -3.13587 0.01514 3.12143 -0.02889 -3.12954 0.01404 3.12168 -0.02848 -3.12729 0.01231 -3.10865 0.03498 0.00003 -3.13953 3.10864 -0.02303 0.00240 -3.12928 -3.10846 0.03525 0.00003 -3.13944 3.10851 -0.02326 0.00246 -3.12931 -0.00252 3.14032 3.13704 -0.00329 -0.00234 -3.13234 3.12925 -0.00076 -0.00257 3.14033 3.13691 -0.00337 -0.00241 -3.13239 3.12926 -0.00071 3.14123 -0.00159 0.00259 -3.14023 -3.13851 -0.00879 -0.00017 3.12954 3.14128 -0.00160 0.00262 -3.14025 -3.13849 -0.00881 -0.00014 3.12955 -0.00015 0.00008 0.00003 0.00008 0.00003 -0.00001 0.00005 -0.00002 -0.00001 0.00004 -0.00002 0.00010 0.00011 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00005 -0.00002 -0.00008 0.00000 -0.00005 -0.00002 -0.00008 0.00000 0.00001 -0.00006 0.00001 -0.00006 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00001 0.00000 0.00005 -0.00002 -0.00003 0.00004 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00005 0.00004 0.00001 -0.00004 0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00003 -0.00003 -0.00002 0.00003 -0.00001 0.00000 0.00003 -0.00003 -0.00003 -0.00003 0.00007 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00005 0.00003 -0.00006 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00006 0.00002 -0.00007 0.00002 0.00005 -0.00004 0.00008 -0.00001 -0.00003 0.00006 0.00006 -0.00007 -0.00006 0.00003 -0.00010 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00007 0.00010 0.00007 0.00010 0.00009 -0.00001 -0.00003 0.00009 -0.00001 -0.00002 -0.00001 -0.00001 0.00003 -0.00008 0.00003 -0.00007 -0.00003 -0.00004 -0.00003 -0.00004 -0.00003 0.00002 -0.00002 -0.00001 -0.00003 0.00002 -0.00002 0.00000 -0.00002 0.00006 -0.00002 0.00006 0.00001 0.00000 0.00001 0.00000 0.00003 0.00001 0.00002 0.00002 0.00001 0.00003 0.00020 0.00020 -0.00002 0.00002 -0.00001 -0.00005 0.00003 0.00001 -0.00008 0.00001 0.00001 -0.00005 0.00002 0.00000 -0.00004 0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00004 -0.00004 0.00002 0.00001 -0.00003 -0.00001 0.00005 -0.00004 -0.00008 0.00011 -0.00003 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0.00003 0.00009 0.00000 0.00006 -0.00067 0.00006 -0.00011 0.00006 -0.00011 -0.00008 0.00013 -0.00001 -0.00006 0.00011 -0.00001 0.00026 0.00028 -0.00002 0.00009 -0.00004 0.00009 0.00005 0.00005 0.00005 0.00005 -0.00004 -0.00005 -0.00014 0.00002 -0.00004 -0.00005 -0.00013 0.00001 0.00006 -0.00013 0.00006 -0.00013 -0.00004 -0.00002 -0.00004 -0.00002 -0.00012 0.00001 0.00002 0.00002 0.00001 -0.00012 -0.00019 -0.00019 0.00011 0.00000 -0.00012 0.00013 -0.00001 -0.00011 -0.00002 -0.00001 -0.00002 -0.00011 0.00013 0.00000 -0.00012 0.00012 0.00002 -0.00002 -0.00008 0.00009 0.00000 -0.00022 0.00022 -0.00003 -0.00007 0.00009 -0.00001 -0.00022 0.00023 0.00002 -0.00010 0.00008 0.00001 -0.00010 0.00009 -0.00018 0.00019 -0.00001 -0.00018 0.00020 -0.00002 -0.00007 0.00012 -0.00005 0.00000 0.00026 -0.00026 -0.00007 0.00011 -0.00005 0.00000 0.00026 -0.00026 -0.00004 -0.00005 0.00009 -0.00020 0.00006 0.00002 0.00014 0.00015 -0.00016 0.00002 0.00006 -0.00020 -0.00016 0.00015 0.00014 -0.00023 -0.00013 0.00040 0.00048 0.00033 -0.00023 -0.00014 0.00032 0.00047 0.00039 -0.00038 -0.00099 -0.00021 -0.00083 -0.00008 0.00027 -0.00024 0.00010 -0.00063 -0.00124 -0.00049 -0.00110 -0.00010 0.00001 -0.00023 -0.00012 0.00011 -0.00028 0.00034 0.00022 0.00011 0.00022 0.00099 -0.00071 -0.00046 -0.00011 -0.00104 0.00066 -0.00025 -0.00019 0.00034 0.00040 0.00038 0.00008 -0.00024 -0.00054 -0.00025 -0.00022 0.00034 0.00037 0.00038 0.00011 -0.00025 -0.00052 -0.00018 -0.00007 -0.00024 -0.00013 -0.00001 0.00021 0.00029 0.00051 -0.00018 -0.00008 -0.00021 -0.00011 0.00000 0.00022 0.00027 0.00049 0.00001 -0.00010 -0.00008 -0.00019 0.00008 -0.00015 0.00017 -0.00005 0.00001 -0.00009 -0.00007 -0.00017 0.00007 -0.00015 0.00016 -0.00006 -0.00058 0.00013 0.00000 0.00013 -0.00001 0.00002 0.00011 -0.00004 0.00003 0.00010 -0.00004 0.00025 0.00027 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00007 -0.00002 -0.00016 0.00001 -0.00007 -0.00003 -0.00015 0.00001 0.00004 -0.00006 0.00004 -0.00007 -0.00003 -0.00002 -0.00003 -0.00002 -0.00009 0.00003 0.00003 0.00003 0.00003 -0.00009 0.00001 0.00002 0.00009 0.00003 -0.00012 0.00009 0.00002 -0.00010 -0.00011 0.00000 -0.00001 -0.00016 0.00015 0.00000 -0.00016 0.00014 0.00002 0.00001 -0.00006 0.00006 0.00000 -0.00017 0.00018 -0.00001 -0.00005 0.00006 -0.00001 -0.00017 0.00019 -0.00006 0.00001 0.00005 -0.00007 0.00001 0.00006 -0.00003 0.00000 0.00004 -0.00003 0.00002 0.00003 -0.00007 0.00011 -0.00004 0.00000 0.00024 -0.00024 -0.00007 0.00011 -0.00004 0.00000 0.00024 -0.00024 -0.00004 -0.00004 0.00009 0.00002 0.00005 0.00001 0.00011 0.00013 -0.00029 0.00001 0.00005 0.00002 -0.00029 0.00013 0.00011 -0.00021 -0.00015 0.00036 0.00053 0.00020 -0.00020 -0.00015 0.00019 0.00052 0.00036 0.00114 0.00124 0.00091 0.00100 -0.00208 -0.00018 -0.00185 0.00004 0.00090 0.00101 0.00070 0.00081 -0.00227 -0.00040 -0.00207 -0.00021 0.00124 -0.00088 0.00184 -0.00024 -0.00053 0.00140 0.00128 -0.00169 -0.00128 0.00068 -0.00224 0.00074 0.00024 0.00030 0.00016 0.00021 -0.00014 -0.00079 -0.00004 -0.00069 0.00025 0.00028 0.00015 0.00018 -0.00016 -0.00078 -0.00005 -0.00067 -0.00011 -0.00005 -0.00016 -0.00010 -0.00012 0.00004 0.00053 0.00070 -0.00010 -0.00006 -0.00013 -0.00008 -0.00010 0.00005 0.00052 0.00068 0.00001 -0.00005 -0.00005 -0.00011 0.00010 -0.00006 0.00017 0.00000 0.00000 -0.00004 -0.00005 -0.00010 0.00010 -0.00006 0.00015 0.00000 3.43487 2.65274 2.76682 2.65274 2.76682 2.68967 2.59439 1.93576 2.68969 2.59442 1.93575 2.58563 2.58561 2.62959 2.53964 2.62963 2.53961 2.69044 2.67536 2.69042 2.67535 2.65059 2.07314 2.66913 2.06132 2.65060 2.07313 2.66913 2.06133 2.67958 2.67588 2.67958 2.67588 2.06698 2.06760 2.06698 2.06760 2.07828 2.09349 2.09305 2.09305 2.09349 2.07828 2.04902 2.04902 2.29383 2.03714 1.95213 2.29374 2.03722 1.95215 2.00342 1.98162 1.98162 2.04154 2.16279 2.07834 2.04159 2.16274 2.07834 2.10770 2.09290 2.08259 2.09846 2.08422 2.10047 2.10770 2.09288 2.08260 2.09848 2.08425 2.10041 2.01342 2.18229 2.08748 2.01343 2.18227 2.08748 2.12442 1.97834 2.18040 2.12437 1.97836 2.18043 2.09453 2.11508 2.07357 2.09986 2.07020 2.11307 2.09453 2.11508 2.07357 2.09984 2.07020 2.11309 2.02239 2.02242 2.23838 1.83551 1.94307 1.94306 1.91385 1.91461 1.91233 1.94306 1.94308 1.83551 1.91234 1.91460 1.91385 -3.12154 0.01698 3.13390 -1.07786 1.06157 -3.12145 0.01708 1.06170 -1.07773 3.13402 -2.93199 0.24437 0.22519 -2.88164 0.07228 -3.07567 -3.08431 0.05092 -2.92978 0.24677 0.22687 -2.87976 0.07190 -3.07624 -3.08419 0.05086 -3.13383 0.01489 -3.13403 0.01490 3.12090 -0.02749 -3.12826 0.01234 3.12040 -0.02779 -3.12953 0.01305 -3.10840 0.03528 0.00018 -3.13932 3.10850 -0.02383 0.00236 -3.12997 -3.10821 0.03553 0.00019 -3.13926 3.10835 -0.02404 0.00241 -3.12998 -0.00264 3.14027 3.13688 -0.00339 -0.00246 -3.13230 3.12978 -0.00006 -0.00268 3.14027 3.13678 -0.00346 -0.00252 -3.13234 3.12979 -0.00004 3.14124 -0.00164 0.00254 -3.14034 -3.13840 -0.00885 0.00000 3.12955 3.14128 -0.00164 0.00257 -3.14035 -3.13839 -0.00886 0.00002 3.12955 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000031 0.003902 0.001077 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.974022e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 19 20 21 22 24 24 24 25 25 25 23 15 24 16 25 9 17 26 10 18 27 17 18 18 23 17 23 11 12 13 14 19 28 20 29 21 30 22 31 19 20 21 22 32 33 34 35 36 37 38 39 40 41 1.818 1.4037 1.4641 1.4037 1.4641 1.4233 1.3728 1.0244 1.4233 1.3729 1.0244 1.3681 1.3681 1.3915 1.3439 1.3915 1.3439 1.4237 1.4157 1.4237 1.4157 1.4027 1.0971 1.4125 1.0908 1.4027 1.0971 1.4125 1.0908 1.418 1.416 1.418 1.4161 1.0938 1.0941 1.0938 1.0941 1.0998 1.1078 1.1076 1.1076 1.1078 1.0998 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 15 16 9 9 17 10 10 18 17 18 17 4 4 11 5 5 13 9 9 19 9 9 20 10 10 21 10 10 22 2 2 19 3 3 21 4 4 6 5 5 6 11 11 15 12 12 15 13 13 16 14 14 16 1 1 7 2 2 2 36 36 37 3 3 3 39 39 40 2 3 4 4 4 5 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 24 25 17 26 26 18 27 27 18 23 23 11 12 12 13 14 14 19 28 28 20 29 29 21 30 30 22 31 31 19 20 20 21 22 22 6 8 8 6 7 7 15 32 32 15 33 33 16 34 34 16 35 35 7 8 8 36 37 38 37 38 38 39 40 41 40 41 41 117.3992 117.3992 131.4213 116.7181 111.8555 131.4164 116.723 111.8558 114.7934 113.5384 113.5391 116.9808 123.9099 119.0801 116.9836 123.9083 119.0786 120.7617 119.9181 119.3201 120.2332 119.4268 120.3376 120.7626 119.9163 119.321 120.2351 119.4285 120.334 115.364 125.0353 119.6004 115.3649 125.0344 119.6005 121.722 113.3503 124.9259 121.7196 113.3505 124.9279 120.0115 121.1791 118.8093 120.3127 118.6001 121.0838 120.0114 121.1793 118.8093 120.3115 118.6001 121.085 115.8767 115.8786 128.2446 105.1662 111.3268 111.3287 109.6493 109.6918 109.5852 111.3285 111.3271 105.1662 109.5853 109.6916 109.6493 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 24 24 15 15 15 25 25 16 16 16 17 17 26 26 9 9 26 26 18 18 27 27 10 10 27 27 18 18 17 17 23 23 18 18 23 23 17 17 4 4 12 12 4 4 11 11 5 5 14 14 5 5 13 13 9 9 28 28 9 9 29 29 10 10 30 30 10 10 31 31 2 2 20 20 2 2 19 19 3 3 22 22 3 3 21 2 2 2 2 2 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 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 15 15 24 24 24 16 16 25 25 25 9 9 9 9 17 17 17 17 10 10 10 10 18 18 18 18 17 17 18 18 18 18 23 23 17 17 23 23 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 19 20 36 37 38 21 22 39 40 41 11 12 11 12 6 8 6 8 13 14 13 14 6 7 6 7 4 8 5 7 5 6 1 8 4 6 1 7 19 28 19 28 20 29 20 29 21 30 21 30 22 31 22 31 15 32 15 32 15 33 15 33 16 34 16 34 16 35 16 35 11 32 11 32 12 33 12 33 13 34 13 34 14 35 14 -178.8392 0.9812 179.5385 -61.7868 60.812 -178.8345 0.9868 60.8196 -61.7795 179.5456 -168.0558 13.9305 12.8504 -165.1632 4.2606 -176.2125 -176.6116 2.9153 -167.9157 14.0815 12.9585 -165.0444 4.2491 -176.2329 -176.5921 2.9259 -179.6262 0.9036 -179.6722 0.8675 178.8448 -1.6553 -179.3095 0.8042 178.8592 -1.6316 -179.1808 0.7055 -178.1123 2.0044 0.0015 -179.8818 178.1121 -1.3198 0.1376 -179.2943 -178.1018 2.0199 0.0017 -179.8766 178.1046 -1.3325 0.1411 -179.2961 -0.1446 179.9272 179.7394 -0.1888 -0.1338 -179.47 179.2928 -0.0434 -0.1475 179.9277 179.7315 -0.1932 -0.1384 -179.4728 179.2936 -0.0408 179.9792 -0.0909 0.1484 -179.9218 -179.8231 -0.5037 -0.0098 179.3097 179.982 -0.0915 0.1502 -179.9232 -179.8222 -0.5046 -0.0079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.66719999999975 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8.487747 7.067533 9.448095 8.638606 5.186062 7.842115 5.113511 4.224740 8.679694 6.676644 2.770989 7.447527 7.334424 8.238476 4.085143 2.879608 8.510241 6.447251 9.512948 1.107578 7.006969 7.188912 9.472738 6.113144 4.753188 9.632204 6.185240 4.513821 2.390914 9.344647 5.720757 1.804795 1.810130 0.000000 11.220831 7.745176 2.133089 8.489756 6.542089 7.068509 8.638842 9.449218 7.844846 5.186156 8.684317 6.677747 5.113552 4.224845 7.451644 2.771043 8.239823 7.334880 8.515469 6.449153 4.085155 2.879731 9.513397 7.010168 1.107577 9.474894 7.188657 9.637560 6.184157 6.113191 4.753276 9.350933 5.720970 4.513801 2.391114 7.685721 5.985473 7.098113 0.000000 11.261775 7.057480 2.133252 8.254707 6.568408 6.934120 8.664557 9.365566 7.490851 5.199861 8.340450 6.161242 5.130823 4.232030 6.848008 2.777943 8.090029 7.307191 8.066753 5.776861 4.101193 2.880375 9.502907 6.131951 1.107812 9.262516 7.274501 9.378369 5.647190 6.132190 4.761281 8.925200 4.855479 4.531679 2.385481 6.813600 5.233149 5.981063 1.810129 0.000000 12.418021 8.729131 2.048390 9.805497 7.542617 8.291428 9.762877 10.728845 9.130866 6.122579 10.001891 7.848986 5.715070 5.373036 8.564567 3.327958 9.520516 8.468706 9.755004 7.524366 4.432646 3.966393 10.723340 7.769449 1.099827 10.816345 8.094320 11.011045 7.286222 6.595275 6.062133 10.592738 6.634136 4.493875 3.688140 8.354733 6.814879 7.681720 1.804791 1.804515 0.000000 0.1666316 0.1413905 0.0773085 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= 274 274 274 274 274 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 88982 LenC2= 14059 LenP2D= 43118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.15D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 272 272 272 272 272 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1539.77382247185 -1539.84046363311 -0.066641161261 -1540.13265758457 -0.292193951455 -1540.14041638176 -0.007758797194 -1540.16245043009 -0.022034048327 -1540.16498123596 -0.002530805875 -1540.16518649777 -0.000205261813 -1540.16519661249 -0.000010114713 -1540.16520279381 -0.000006181321 -1540.16508641833 0.000116375473 -1540.16508681077 -0.000000392434 -1540.16508664061 0.000000170164 -1540.16508697633 -0.000000335722 -1540.16508699529 -0.000000018958 -1540.16508699610 -0.000000000820 -1540.16508699619 -0.000000000084 -1540.16508699621 -0.000000000022 -1540.16508700 17 1.535403431491e+03 -7.998504716800e+03 2.729333015003e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825462. IVT= 274412 IEndB= 274412 NGot= 939524096 MDV= 49019575 LenX= 49019575 LenY= 48935034 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.88322401e+00 1.59749130e-02 -1.18400801e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.046259851 0.000096729 -0.000001979 0.020983615 0.027561865 0.012868892 0.021016129 -0.027528324 -0.012808785 -0.031039647 -0.003900151 0.004560295 -0.033417298 0.005677053 -0.004533419 0.008886118 0.001084561 -0.000018576 -0.023349833 -0.010669325 -0.001080398 -0.022462935 0.010959356 0.000962379 -0.012912108 -0.023562445 -0.003667024 -0.009471522 0.022763072 0.003668009 0.000338535 0.010273353 0.004948365 0.009645965 -0.006893131 -0.010403442 -0.000482541 -0.009585968 -0.004686552 0.008813575 0.006520115 0.010093489 -0.003315158 -0.012411017 -0.005255860 -0.003169885 0.012415707 0.005255797 0.050221950 0.039466389 -0.001657793 0.052090193 -0.042587607 0.001649021 -0.000862490 0.014044434 0.006261861 -0.012237800 -0.013978468 -0.005311867 -0.000987636 -0.013856653 -0.006153957 -0.012489795 0.013895825 0.005208712 0.026047704 0.000300395 0.000154729 0.019405558 0.000223639 -0.003048283 0.019316309 -0.000345048 0.003043601 -0.008601858 0.003994181 -0.000536540 -0.008492829 -0.003950277 0.000498098 -0.004327826 0.003375667 0.003144016 -0.005946890 -0.003255004 0.002338824 -0.004278678 -0.003344238 -0.003119598 -0.005918818 0.003267859 -0.002318157 0.003837862 0.003763699 0.001401733 0.005689199 -0.000567138 -0.001525872 0.003833281 -0.003815476 -0.001419172 0.005670409 0.000555491 0.001534433 0.003098147 0.005151519 0.002473653 -0.002630523 -0.009373334 0.000025617 -0.003378030 -0.005237121 -0.006915033 -0.003366704 0.005232392 0.006877636 -0.002614197 0.009403710 -0.000039993 0.003120299 -0.005166283 -0.002466859 0.052090193 0.013697297 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1540.19799309025 -1540.19805183404 -0.000058743792 -1540.19805077280 0.000001061240 -1540.19805235485 -0.000001582053 -1540.19805240359 -0.000000048740 -1540.19805243037 -0.000000026776 -1540.19805243130 -0.000000000931 -1540.19805243136 -0.000000000058 -1540.19805243138 -0.000000000027 -1540.19805243 9 1.533883230907e+03 -7.864565730582e+03 2.663287344564e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825462. IVT= 274412 IEndB= 274412 NGot= 939524096 MDV= 49019575 LenX= 49019575 LenY= 48935034 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.700765 -18.800192 -18.800175 -14.056466 -14.056454 -14.016219 -14.015937 -14.015931 -10.029914 -10.029910 -10.026891 -9.971873 -9.971852 -9.961966 -9.961959 -9.958809 -9.958795 -9.921964 -9.921954 -9.917491 -9.917468 -9.915412 -9.915398 -9.913633 -9.913591 -9.179818 -7.005740 -6.992346 -6.990862 -0.975705 -0.975689 -0.972414 -0.914674 -0.888492 -0.841609 -0.824969 -0.783018 -0.779395 -0.761223 -0.700570 -0.699499 -0.693213 -0.692734 -0.650944 -0.650722 -0.624080 -0.603731 -0.577334 -0.570236 -0.558298 -0.545918 -0.524595 -0.518317 -0.494771 -0.490854 -0.477697 -0.469526 -0.462002 -0.435627 -0.431796 -0.423379 -0.420581 -0.420467 -0.414838 -0.410593 -0.400077 -0.394167 -0.385944 -0.384251 -0.376996 -0.376943 -0.367256 -0.364527 -0.362465 -0.341263 -0.339415 -0.330335 -0.325450 -0.321672 -0.303781 -0.293672 -0.289266 -0.287577 -0.268308 -0.258988 -0.249217 -0.242825 -0.238345 -0.238260 -0.231459 -0.228266 -0.186808 -0.185677 -0.073145 -0.073133 -0.049307 -0.049181 -0.022458 -0.013227 -0.011365 0.034378 0.035673 0.054271 0.060296 0.065942 0.074626 0.082889 0.084339 0.089341 0.098219 0.099875 0.121287 0.131372 0.132364 0.138803 0.141440 0.149719 0.150907 0.157026 0.160086 0.160364 0.165653 0.168862 0.176549 0.179645 0.181189 0.189559 0.193915 0.207599 0.222061 0.223295 0.223513 0.228787 0.236257 0.237533 0.246366 0.250743 0.252707 0.263202 0.266604 0.278130 0.281265 0.284362 0.287624 0.287656 0.290893 0.307367 0.310534 0.313604 0.315678 0.326083 0.328109 0.329838 0.335979 0.340321 0.346884 0.357409 0.359623 0.360539 0.366207 0.373301 0.376094 0.381768 0.385044 0.385200 0.400288 0.403264 0.409218 0.410944 0.413690 0.416211 0.421870 0.425841 0.428454 0.429269 0.430034 0.437133 0.449524 0.457403 0.469043 0.480320 0.481985 0.496918 0.523374 0.532444 0.541993 0.542247 0.569454 0.572861 0.579571 0.592760 0.595814 0.605739 0.610029 0.618603 0.620304 0.629548 0.634070 0.644334 0.645624 0.662678 0.665914 0.692378 0.708685 0.708762 0.720793 0.740794 0.754757 0.765157 0.775041 0.775957 0.776621 0.780685 0.790891 0.805879 0.826819 0.832817 0.846966 0.850479 0.860717 0.879998 0.887841 0.909595 0.922393 0.941352 0.954822 0.967748 0.974775 1.001152 1.003099 1.025562 1.025940 1.039882 1.041486 1.046444 1.054847 1.063766 1.071315 1.081296 1.085267 1.121634 1.129294 1.166034 1.172720 1.172976 1.196456 1.208013 1.210193 1.287219 1.294456 1.304208 1.356889 1.384389 1.384975 1.426585 1.467118 1.473643 1.491377 1.519350 1.783648 1.787464 5.879434 5.901396 5.910424 8.841845 22.263707 22.290271 22.418937 22.429468 22.437477 22.504358 22.504721 22.533667 22.538230 22.565919 22.574243 22.615308 22.630908 22.702292 22.702366 22.772642 22.778290 31.456287 31.470818 31.507494 31.536296 31.537773 41.551417 41.552142 217.747487 137.016777 29.116495 29.116495 22.044398 22.044408 22.044863 22.045012 22.045329 15.956845 15.957152 15.956859 15.956994 15.957053 15.956666 15.956912 15.958337 15.958337 15.954787 15.954832 15.954460 15.954559 15.954658 15.954663 15.953877 15.953875 21.398034 20.478564 20.496891 20.498509 2.538670 2.538846 1.814424 1.928850 1.960040 2.095872 2.030280 1.615813 1.673587 2.804345 1.763620 1.786728 1.600394 1.613603 1.723110 1.699088 1.714211 1.940065 1.517209 1.587969 1.609516 1.809657 1.568322 1.556727 1.319057 1.433773 1.796755 1.834197 1.613070 1.203121 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74385 1.22399 0.97503 1.00959 1.09723 0.90637 1.78156 1.80404 1.80157 0.22890 0.22697 0.22780 0.65329 0.94266 0.90368 0.56012 0.96131 0.96268 1.13233 0.85936 0.94550 0.90154 0.96728 1.17544 1.28622 0.16310 0.37618 0.45588 1.13233 0.85936 0.94550 0.90155 0.96731 1.17576 1.28587 0.16302 0.37657 0.45557 1.15908 0.83117 0.82277 0.73817 0.98693 0.98086 1.16720 0.11909 0.15249 0.45599 1.15908 0.83117 0.82276 0.73817 0.98699 0.98076 1.16723 0.11932 0.15232 0.45605 1.15962 0.83042 0.87643 0.72453 1.13256 0.89825 0.94061 0.32691 -0.08247 0.33634 1.15970 0.83037 0.88235 0.73152 0.94063 1.07749 0.92926 -0.01602 0.18275 0.31572 1.15970 0.83037 0.88235 0.73153 0.94020 1.07792 0.92925 -0.01686 0.18356 0.31573 1.17434 0.81412 0.76040 0.32253 0.81514 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0.22805 1.17431 0.81409 0.74544 0.53969 0.92881 0.89533 0.81241 0.10025 0.07843 0.26832 1.17441 0.81426 0.76955 0.50999 0.82766 0.89953 0.79875 -0.00107 0.29448 0.21895 1.17435 0.81432 0.74827 0.68702 0.80345 0.89372 0.93803 0.13265 0.17047 0.17454 1.17435 0.81432 0.74827 0.68702 0.80301 0.89449 0.93770 0.13236 0.17090 0.17440 0.48797 0.17214 0.48797 0.17215 0.51486 0.25163 0.50849 0.19898 0.51486 0.25158 0.50852 0.19912 0.51113 0.23444 0.51533 0.24335 0.51113 0.23443 0.51533 0.24333 0.51280 0.24012 0.51197 0.27042 0.51151 0.26562 0.51151 0.26561 0.51197 0.27043 0.51280 0.24012 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl O O N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.010630 -0.262834 -0.262834 -0.413752 -0.413864 -0.143203 -0.033785 -0.033758 0.456159 0.456261 -0.430596 -0.316001 -0.430548 -0.316083 0.316736 0.316754 0.092077 0.092090 -0.333118 -0.357080 -0.333108 -0.357095 -0.306503 -0.536827 -0.536826 0.339884 0.339882 0.233512 0.292533 0.233560 0.292361 0.254429 0.241325 0.254435 0.241348 0.247075 0.217604 0.222866 0.222874 0.217598 0.247080 0.00000 2.52294512e+00 -3.80450023e-03 1.21454377e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4127 -0.0097 0.0031 6.4127 -152.0332 -146.1326 -155.6837 -0.0036 0.0234 1.3755 -0.7500 5.1506 -4.4006 -0.0036 0.0234 1.3755 394.0619 0.1064 0.0523 -28.9968 -0.5594 0.0176 31.8053 -0.1234 0.0147 -27.1858 -8744.2530 -7653.6961 -271.4401 0.8223 -0.0932 0.3745 193.1502 -0.0264 9.6320 -2725.0923 -1501.1919 -1407.0198 -103.3138 0.7150 0.1027 0 -1540.1980524 6.835E-9 5.915E-5 -0.5576164,3.8293282,-3.2717118,-0.002693,0.017378,1.0226703 C01 [X(C17H16Cl1N5O2)] 2.5229451 -0.0038045 0.0012145 @ 0.000145744 -0.000003518 0.000051452 0.000047028 0.000057307 -0.000010219 0.000045981 -0.000056877 0.000009713 0.000044380 0.000066407 -0.000068683 0.000036086 -0.000055467 0.000067671 0.000139588 0.000010081 -0.000011406 -0.000060405 -0.000022624 0.000119095 -0.000046431 0.000021527 -0.000001616 0.000008089 -0.000036620 0.000001644 0.000020670 0.000029474 -0.000005033 0.000033862 0.000033675 0.000012004 0.000097560 0.000059164 -0.000055305 0.000026819 -0.000033375 -0.000011647 0.000090044 -0.000053021 0.000050097 -0.000098895 -0.000118973 -0.000010736 -0.000099105 0.000120451 0.000010907 -0.000113813 0.000015057 0.000278860 -0.000107393 -0.000034804 -0.000243715 -0.000057809 0.000025264 0.000014368 -0.000069230 -0.000005537 0.000026423 -0.000056406 -0.000025805 -0.000014921 -0.000066727 0.000003313 -0.000024515 -0.000048909 0.000008361 -0.000189642 0.000076284 0.000021530 0.000003275 0.000076068 -0.000021862 -0.000003536 0.000009817 -0.000014395 -0.000035957 0.000011477 0.000011595 0.000039489 0.000002125 -0.000023367 0.000000147 -0.000018382 -0.000004539 0.000039701 0.000003089 0.000022663 0.000001469 -0.000018527 0.000005483 -0.000038651 0.000013850 -0.000016664 -0.000007727 0.000009541 0.000035004 -0.000001338 0.000013787 0.000016723 0.000008215 0.000009542 -0.000035175 0.000000774 -0.000030644 -0.000018647 0.000003077 -0.000010566 -0.000007116 -0.000021183 -0.000008601 -0.000015218 0.000010262 -0.000008222 0.000015000 -0.000010527 -0.000010679 0.000006801 0.000020904 -0.000030685 0.000018725 -0.000003190 341.66719999999975 AuxInfo=1/0/N:24,25,11,12,13,14,19,20,21,22,9,10,15,16,23,17,18,1,4,5,8,7,6,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(19,20)(21,22)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:41ClOONNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5;s9;s9;s10;s10;s2;s3;s4s6s8;s5s6s7;s11s15;s12s15;s13s16;s14s16;s1s7s8;s2;s3;s4;s5;s11;s12;s13;s14;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000023191 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H16ClN5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 341.66719999999975 0 1 AuxInfo=1/0/N:24,25,11,12,13,14,19,20,21,22,9,10,15,16,23,17,18,1,4,5,8,7,6,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(19,20)(21,22)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:41ClOONNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5;s9;s9;s10;s10;s2;s3;s4s6s8;s5s6s7;s11s15;s12s15;s13s16;s14s16;s1s7s8;s2;s3;s4;s5;s11;s12;s13;s14;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25121.inp" -scrdir="/scratch/" chk=000023191-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 000023191 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 35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000279 0.000059 0.009993 0.003341 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.088306e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2127.1970643040 290 676 290 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.66719999999975 AuxInfo=1/0/N:24,25,11,12,13,14,19,20,21,22,9,10,15,16,23,17,18,1,4,5,8,7,6,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(19,20)(21,22)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:41ClOONNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5;s9;s9;s10;s10;s2;s3;s4s6s8;s5s6s7;s11s15;s12s15;s13s16;s14s16;s1s7s8;s2;s3;s4;s5;s11;s12;s13;s14;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.621712 0.000000 10.621858 8.662605 0.000000 4.997967 5.658970 8.560812 0.000000 4.997975 8.561009 5.658990 4.779633 0.000000 4.531951 6.742061 6.741867 2.394066 2.394039 0.000000 2.691410 9.156884 7.937437 4.110001 2.309845 2.447034 0.000000 2.691424 7.937429 9.156821 2.309849 4.110019 2.447056 2.418297 0.000000 6.391924 4.240570 8.127646 1.423304 5.345534 3.036497 5.208608 3.702224 0.000000 6.391971 8.127808 4.240586 5.345447 1.423308 3.036364 3.702210 5.208576 5.557185 0.000000 7.341990 3.683502 9.205762 2.427231 6.741906 4.416492 6.481897 4.688784 1.423712 6.923399 0.000000 7.079156 3.771488 6.912241 2.505676 4.948198 3.000719 5.406906 4.479378 1.415733 4.829596 2.447560 0.000000 7.341974 9.204839 3.683514 6.741232 2.427262 4.415988 4.688803 6.481593 6.922618 1.423701 8.285866 6.093399 0.000000 7.079332 6.913843 3.771472 4.948886 2.505657 3.001117 4.479350 5.407208 4.830673 1.415729 6.095393 3.926494 2.447528 0.000000 9.218253 1.403700 8.180030 4.261054 7.340755 5.402134 7.793986 6.534185 2.840082 7.048886 2.442885 2.453467 8.221790 5.920411 0.000000 9.218384 8.180168 1.403699 7.340621 4.261072 5.401972 6.534190 7.793949 7.048816 2.840097 8.222754 5.918942 2.442887 2.453454 7.497128 0.000000 3.965954 6.707863 8.055419 1.372832 3.591939 1.368127 2.740456 1.391542 2.548705 4.392914 3.753737 3.136131 5.759074 4.314290 5.308052 6.738060 0.000000 3.965931 8.055579 6.707833 3.591928 1.372853 1.368106 1.391513 2.740448 4.392993 2.548680 5.759569 4.313830 3.753581 3.136271 6.738176 5.308032 2.305060 0.000000 8.701950 2.384577 9.232334 3.726153 7.615972 5.422383 7.658786 6.027431 2.457078 7.567942 1.402667 2.829406 8.856205 6.556801 1.417956 8.420047 4.982819 6.790208 0.000000 8.488568 2.501555 6.942550 3.781339 6.088592 4.350883 6.778777 5.872004 2.452214 5.716137 2.819039 1.412523 6.849272 4.608653 1.416049 6.186496 4.540398 5.620484 2.449364 0.000000 8.701990 9.231425 2.384587 7.615355 3.726185 5.421940 6.027455 7.658528 7.567212 2.457085 8.856362 6.554702 1.402673 2.829382 8.419098 1.417954 6.789766 4.982702 9.231766 7.052251 0.000000 8.488763 6.944089 2.501547 6.089084 3.781343 4.351088 5.871988 6.778994 5.716972 2.452235 6.851194 4.608238 2.819039 1.412522 6.187820 1.416052 5.620779 4.540486 7.054336 4.900868 2.449366 0.000000 1.817964 8.992465 8.992423 3.510619 3.510629 2.713987 1.343914 1.343896 4.819978 4.819948 5.930535 5.356356 5.930464 5.356378 7.593538 7.593505 2.288270 2.288252 7.225513 6.768470 7.225452 6.768472 0.000000 11.372495 1.464138 7.932506 6.551222 8.715661 7.205792 9.640266 8.734088 5.142103 8.069002 4.891999 4.305815 8.973197 6.808748 2.450639 7.653026 7.421796 8.426669 3.724289 2.893889 8.795192 6.565013 9.661723 0.000000 11.372710 7.933816 1.464140 8.715933 6.551223 7.205837 8.734076 9.640395 8.069520 5.142115 8.974951 6.807912 4.892004 4.305799 7.654016 2.450642 8.426802 7.421833 8.797152 6.564447 3.724297 2.893875 9.661702 7.085538 0.000000 4.856032 6.126214 9.578399 1.024379 5.577708 3.253548 4.542990 2.329435 2.094323 6.268995 2.565764 3.383015 7.660295 5.941117 4.771571 8.349551 1.995258 4.298771 3.960161 4.537004 8.587923 7.100774 3.665226 7.162597 9.726602 0.000000 4.856028 9.578510 6.126307 5.577686 1.024375 3.253520 2.329456 4.543010 6.269034 2.094376 7.660888 5.940442 2.566089 3.382867 8.349607 4.771650 4.298777 1.995278 8.588452 7.100251 3.960402 4.536935 3.665264 9.726252 7.162577 6.290602 0.000000 7.157846 4.547025 10.163685 2.636103 7.286003 4.906905 6.697994 4.634751 2.188278 7.630947 1.097070 3.443564 9.027037 6.905501 3.433552 9.130827 3.987134 6.176921 2.162897 3.916091 9.693556 7.758079 5.950267 5.852133 9.971824 2.337444 8.142114 0.000000 6.666464 4.671030 6.141717 2.755523 3.980609 2.325348 4.704882 4.245138 2.170619 3.813705 3.435632 1.090799 5.051988 3.018415 3.443093 5.056227 2.881405 3.503240 3.920149 2.177508 5.568890 3.819256 4.883752 4.965625 6.227405 3.747402 4.973310 4.344818 0.000000 7.157717 10.162065 4.547047 7.284937 2.636126 4.906171 4.634769 6.697471 7.629675 2.188247 9.026426 6.903114 1.097066 3.443523 9.129223 3.433556 6.176140 3.986868 9.692721 7.755669 2.162909 3.916087 5.950146 9.969433 5.852147 8.141122 2.337993 9.703705 5.840244 0.000000 6.666755 6.144722 4.670987 3.982279 2.755522 2.326500 4.245131 4.705569 3.816168 2.170637 5.055230 3.020159 3.435620 1.090803 5.059205 3.443064 3.504394 2.881740 5.572316 3.821408 3.920129 2.177472 4.883868 6.229703 4.965566 4.974811 3.747158 5.843646 2.232621 4.344801 0.000000 9.495852 2.565157 10.191310 4.606131 8.678826 6.454368 8.630004 6.861445 3.454960 8.643175 2.180028 3.923084 9.933907 7.610991 2.168376 9.431888 5.918762 7.818532 1.093814 3.433385 10.285577 8.063145 8.110242 4.025746 9.669734 4.663200 9.644536 2.506260 5.013831 10.777412 6.619819 0.000000 9.113995 2.794871 6.179236 4.662031 6.152950 4.776891 7.175551 6.588375 3.433191 5.552359 3.912988 2.161482 6.520461 4.382553 2.191386 5.570139 5.221804 5.918736 3.449354 1.094140 6.532188 4.393001 7.346132 2.594286 5.726399 5.494667 7.155291 5.010057 2.487311 7.474247 3.810850 4.346736 0.000000 9.495854 10.189762 2.565173 8.677932 4.606168 6.453784 6.861481 8.629618 8.642066 3.454964 9.933642 7.608491 2.180036 3.923060 9.430369 2.168374 7.817908 5.918599 10.285075 8.060533 1.093815 3.433386 8.110161 9.667046 4.025762 9.643731 4.663519 10.777878 6.616132 2.506283 5.013811 11.336196 7.479262 0.000000 9.114237 6.182200 2.794875 6.153910 4.662012 4.777321 6.588333 7.175931 5.553936 3.433200 6.523276 4.383034 3.912984 2.161478 5.572756 2.191398 5.919304 5.221938 6.535416 4.394185 3.449358 1.094136 7.346141 5.728401 2.594285 7.156257 5.494510 7.477441 3.809526 5.010050 2.487250 7.483056 3.809834 4.346745 0.000000 12.417805 2.048389 8.728283 7.542608 9.805393 8.291470 10.728780 9.762879 6.122565 9.130600 5.715059 5.373051 10.000398 7.850112 3.327956 8.563992 8.468692 9.520490 4.432635 3.966406 9.753369 7.525332 10.723368 1.099828 7.770030 8.094297 10.816152 6.595251 6.062190 11.008853 7.288712 4.493854 3.688142 10.590341 6.636567 0.000000 11.262152 2.133247 7.058284 6.568478 8.255679 6.934751 9.366229 8.664839 5.199937 7.491834 5.130862 4.232161 8.340751 6.163160 2.777987 6.848971 7.307504 8.090802 4.101195 2.880522 8.067038 5.778803 9.503372 1.107813 6.133670 7.274398 9.263496 6.132222 4.761489 9.378235 5.649895 4.531635 2.385681 8.925054 4.858509 1.804516 0.000000 11.219975 2.133091 7.740408 6.542035 8.487747 7.067533 9.448095 8.638605 5.186062 7.842114 5.113511 4.224741 8.679694 6.676643 2.770989 7.447527 7.334424 8.238475 4.085144 2.879608 8.510241 6.447250 9.512947 1.107578 7.006969 7.188913 9.472738 6.113144 4.753188 9.632204 6.185240 4.513821 2.390914 9.344647 5.720757 1.804795 1.810130 0.000000 11.220831 7.745176 2.133089 8.489756 6.542089 7.068509 8.638842 9.449217 7.844846 5.186156 8.684318 6.677747 5.113553 4.224846 7.451644 2.771042 8.239824 7.334881 8.515470 6.449154 4.085156 2.879731 9.513397 7.010168 1.107576 9.474894 7.188657 9.637561 6.184157 6.113191 4.753276 9.350934 5.720971 4.513801 2.391114 7.685721 5.985473 7.098113 0.000000 11.261775 7.057480 2.133252 8.254707 6.568408 6.934120 8.664557 9.365565 7.490850 5.199861 8.340450 6.161241 5.130823 4.232030 6.848008 2.777943 8.090029 7.307191 8.066753 5.776860 4.101194 2.880375 9.502907 6.131951 1.107812 9.262516 7.274500 9.378369 5.647190 6.132190 4.761281 8.925200 4.855478 4.531679 2.385481 6.813600 5.233149 5.981063 1.810130 0.000000 12.418021 8.729131 2.048389 9.805497 7.542616 8.291427 9.762877 10.728845 9.130865 6.122579 10.001891 7.848986 5.715070 5.373036 8.564567 3.327958 9.520516 8.468706 9.755005 7.524365 4.432646 3.966393 10.723340 7.769449 1.099828 10.816345 8.094319 11.011045 7.286222 6.595274 6.062132 10.592738 6.634136 4.493875 3.688140 8.354733 6.814878 7.681720 1.804791 1.804515 0.000000 C17H16ClN5O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.66719999999975 AuxInfo=1/0/N:24,25,11,12,13,14,19,20,21,22,9,10,15,16,23,17,18,1,4,5,8,7,6,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(19,20)(21,22)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:41ClOONNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5;s9;s9;s10;s10;s2;s3;s4s6s8;s5s6s7;s11s15;s12s15;s13s16;s14s16;s1s7s8;s2;s3;s4;s5;s11;s12;s13;s14;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1666316 0.1413904 0.0773085 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= 17391 NPrTT= 88982 LenC2= 14059 LenP2D= 43118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.15D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 272 272 272 272 272 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1539.84090850326 -1539.89344090934 -0.052532406073 -1540.17000607140 -0.276565162065 -1540.17878696893 -0.008780897523 -1540.19588977790 -0.017102808975 -1540.19771112942 -0.001821351522 -1540.19789456701 -0.000183437590 -1540.19789998002 -0.000005413004 -1540.19805084093 -0.000150860919 -1540.19805077462 0.000000066316 -1540.19805118253 -0.000000407914 -1540.19805135069 -0.000000168156 -1540.19805136549 -0.000000014805 -1540.19805136628 -0.000000000783 -1540.19805136639 -0.000000000111 -1540.19805136640 -0.000000000012 -1540.19805137 16 1.533883231678e+03 -7.864565631622e+03 2.663287284273e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825938. IVT= 274888 IEndB= 274888 NGot= 939524096 MDV= 49019099 LenX= 49019099 LenY= 48934558 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902563381. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.83D-14 1.00D-09 XBig12= 1.03D+03 1.89D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.83D-14 1.00D-09 XBig12= 2.45D+02 3.14D+00. 123 vectors produced by pass 2 Test12= 1.83D-14 1.00D-09 XBig12= 1.30D+00 1.90D-01. 123 vectors produced by pass 3 Test12= 1.83D-14 1.00D-09 XBig12= 1.38D-03 6.63D-03. 96 vectors produced by pass 4 Test12= 1.83D-14 1.00D-09 XBig12= 4.47D-07 8.50D-05. 23 vectors produced by pass 5 Test12= 1.83D-14 1.00D-09 XBig12= 9.00D-11 1.35D-06. 2 vectors produced by pass 6 Test12= 1.83D-14 1.00D-09 XBig12= 4.47D-14 3.05D-08. 1 vectors produced by pass 7 Test12= 1.83D-14 1.00D-09 XBig12= 1.49D-16 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 614 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 402.361 0.018 318.570 0.016 21.329 108.910 745.747 0.028 607.240 0.013 67.885 177.376 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4600.400S 2017-04-28T03:44:07.000+02:00 -100.70077 -18.80019 -18.80017 -14.05647 -14.05645 -14.01622 -14.01594 -14.01593 -10.02991 -10.02991 -10.02689 -9.97187 -9.97185 -9.96197 -9.96196 -9.95881 -9.95879 -9.92196 -9.92195 -9.91749 -9.91747 -9.91541 -9.91540 -9.91363 -9.91359 -9.17982 -7.00574 -6.99235 -6.99086 -0.97571 -0.97569 -0.97241 -0.91467 -0.88849 -0.84161 -0.82497 -0.78302 -0.77940 -0.76122 -0.70057 -0.69950 -0.69321 -0.69273 -0.65094 -0.65072 -0.62408 -0.60373 -0.57733 -0.57024 -0.55830 -0.54592 -0.52460 -0.51832 -0.49477 -0.49085 -0.47770 -0.46953 -0.46200 -0.43563 -0.43180 -0.42338 -0.42058 -0.42047 -0.41484 -0.41059 -0.40008 -0.39417 -0.38594 -0.38425 -0.37700 -0.37694 -0.36726 -0.36453 -0.36246 -0.34126 -0.33942 -0.33033 -0.32545 -0.32167 -0.30378 -0.29367 -0.28927 -0.28758 -0.26831 -0.25899 -0.24922 -0.24282 -0.23834 -0.23826 -0.23146 -0.22827 -0.18681 -0.18568 -0.07315 -0.07313 -0.04931 -0.04918 -0.02246 -0.01323 -0.01136 0.03438 0.03567 0.05427 0.06029 0.06594 0.07463 0.08289 0.08434 0.08934 0.09822 0.09987 0.12129 0.13137 0.13236 0.13880 0.14144 0.14972 0.15091 0.15703 0.16009 0.16036 0.16565 0.16886 0.17655 0.17964 0.18119 0.18956 0.19391 0.20760 0.22206 0.22329 0.22351 0.22878 0.23626 0.23753 0.24637 0.25074 0.25271 0.26320 0.26660 0.27813 0.28126 0.28436 0.28762 0.28765 0.29089 0.30737 0.31054 0.31360 0.31568 0.32608 0.32811 0.32984 0.33598 0.34032 0.34688 0.35741 0.35962 0.36054 0.36621 0.37330 0.37609 0.38177 0.38504 0.38520 0.40029 0.40327 0.40922 0.41094 0.41369 0.41621 0.42187 0.42584 0.42845 0.42927 0.43004 0.43713 0.44952 0.45740 0.46904 0.48032 0.48198 0.49692 0.52337 0.53244 0.54199 0.54225 0.56945 0.57286 0.57957 0.59276 0.59581 0.60574 0.61003 0.61860 0.62030 0.62955 0.63407 0.64433 0.64562 0.66268 0.66591 0.69238 0.70868 0.70876 0.72079 0.74079 0.75476 0.76516 0.77504 0.77596 0.77662 0.78068 0.79089 0.80588 0.82682 0.83282 0.84696 0.85048 0.86072 0.88000 0.88784 0.90959 0.92239 0.94135 0.95482 0.96775 0.97478 1.00115 1.00310 1.02556 1.02594 1.03988 1.04148 1.04644 1.05485 1.06376 1.07132 1.08130 1.08527 1.12163 1.12929 1.16603 1.17272 1.17298 1.19646 1.20801 1.21019 1.28722 1.29445 1.30421 1.35689 1.38439 1.38497 1.42659 1.46711 1.47364 1.49138 1.51935 1.78365 1.78746 5.87943 5.90140 5.91042 8.84185 22.26371 22.29027 22.41894 22.42947 22.43748 22.50436 22.50472 22.53367 22.53823 22.56592 22.57424 22.61531 22.63091 22.70229 22.70237 22.77264 22.77829 31.45629 31.47082 31.50749 31.53630 31.53777 41.55142 41.55214 217.74749 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl O O N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.010631 -0.262832 -0.262832 -0.413757 -0.413868 -0.143209 -0.033787 -0.033760 0.456159 0.456260 -0.430591 -0.316003 -0.430545 -0.316086 0.316741 0.316760 0.092085 0.092103 -0.333121 -0.357089 -0.333109 -0.357107 -0.306499 -0.536829 -0.536827 0.339884 0.339882 0.233512 0.292533 0.233560 0.292360 0.254429 0.241328 0.254435 0.241352 0.247075 0.217605 0.222866 0.222874 0.217599 0.247081 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O O N N N N N C C C C C C C C C C C C C C C C C -0.010631 -0.262832 -0.262832 -0.073873 -0.073986 -0.143209 -0.033787 -0.033760 0.456159 0.456260 -0.197079 -0.023470 -0.196985 -0.023726 0.316741 0.316760 0.092085 0.092103 -0.078692 -0.115761 -0.078674 -0.115755 -0.306499 0.150717 0.150727 0.00000 2.52293989e+00 -2.14886562e-04 1.15211167e-03 4.02360869e+02 1.76758485e-02 3.18570126e+02 1.55597118e-02 2.13293648e+01 1.08909743e+02 -5.3390 -4.1124 -0.0018 -0.0018 -0.0012 3.9648 24.6978 26.4902 27.5484 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.6968 26.3456 27.5010 38.9227 66.2860 75.0224 96.6380 96.7696 137.1216 141.8793 155.4867 167.1506 176.7993 206.0867 209.3972 232.5639 241.5952 247.7733 249.0207 280.0385 300.9426 375.8927 376.9196 404.8611 407.1496 414.2721 419.6299 459.4599 460.9499 519.9740 524.9572 540.6024 546.5582 620.1272 623.0723 625.9385 649.5442 657.9196 692.9070 705.2607 717.2983 720.9743 722.0071 734.4704 753.7791 786.2189 802.9208 810.1230 818.4284 829.5109 833.9523 853.4663 877.2228 932.1552 942.4393 946.9596 953.5782 975.0290 987.3981 990.0051 999.1362 1003.4580 1039.5132 1113.5254 1113.6405 1116.6804 1117.1823 1158.1815 1158.2826 1174.5568 1180.9138 1187.1508 1193.0232 1222.2709 1223.7734 1249.0993 1254.4704 1303.9945 1309.0917 1348.4379 1354.8531 1393.6345 1404.7116 1425.0376 1429.1721 1437.5851 1437.6694 1467.2485 1467.2587 1471.4487 1472.5803 1496.1733 1496.7163 1508.8891 1514.3568 1537.1182 1574.2880 1594.6461 1605.2346 1629.0361 1630.5826 2957.2189 2957.6212 3044.5208 3044.5727 3123.6216 3123.6980 3125.4882 3125.5897 3156.9794 3157.3569 3171.6355 3171.6630 3196.4210 3197.1167 3519.6813 3520.5096 4.9598 3.4973 4.8014 8.3010 4.3270 5.2200 3.5873 4.1815 5.6655 5.2456 10.3294 5.0345 9.5244 2.9177 2.5734 3.4004 3.9758 1.8445 1.6301 3.8791 5.6423 5.3878 5.3228 13.4605 7.6432 3.0635 3.1650 4.5652 4.6634 2.3932 2.5473 5.6597 5.8862 4.6374 7.0650 7.2687 2.1860 8.1325 1.5540 4.1626 3.0958 3.6091 3.0314 5.2587 5.5085 6.8663 6.9705 1.2587 1.2869 1.7418 1.6265 5.0467 10.8283 6.9238 1.3688 1.3688 1.3410 1.4020 8.6618 6.4719 2.7552 2.3987 6.8773 1.2598 1.2598 1.3549 1.3536 1.3299 1.3283 1.2378 1.2916 3.6775 5.1251 2.5749 2.3067 3.7241 3.6431 1.3833 1.4212 5.1036 3.6864 7.0921 3.7027 3.8564 3.5821 1.1923 1.1971 1.0504 1.0506 1.1000 1.0800 2.6174 2.4299 2.1169 6.8305 2.9684 7.4079 4.9181 4.3989 6.5037 6.3890 1.0331 1.0332 1.1039 1.1038 1.0902 1.0902 1.0991 1.0991 1.0895 1.0894 1.0949 1.0949 1.0943 1.0940 1.0752 1.0753 0.0018 0.0014 0.0021 0.0074 0.0112 0.0173 0.0197 0.0231 0.0628 0.0622 0.1471 0.0829 0.1754 0.0730 0.0665 0.1084 0.1367 0.0667 0.0596 0.1792 0.3011 0.4485 0.4455 1.2999 0.7465 0.3098 0.3284 0.5678 0.5838 0.3812 0.4136 0.9745 1.0360 1.0507 1.6160 1.6779 0.5434 2.0740 0.4396 1.2199 0.9385 1.1053 0.9311 1.6714 1.8441 2.5007 2.6476 0.4867 0.5079 0.7061 0.6665 2.1659 4.9094 3.5447 0.7163 0.7232 0.7184 0.7853 4.9756 3.7373 1.6205 1.4231 4.3785 0.9204 0.9205 0.9955 0.9954 1.0511 1.0500 1.0061 1.0612 3.0536 4.2979 2.2664 2.0354 3.4234 3.3779 1.3859 1.4349 5.4675 3.9869 8.1157 4.3047 4.6141 4.3108 1.4517 1.4578 1.3324 1.3326 1.4033 1.3799 3.4522 3.2072 2.8397 9.2291 4.1323 10.8172 7.3684 6.6784 10.1689 10.0086 5.3231 5.3248 6.0284 6.0285 6.2671 6.2674 6.3262 6.3265 6.3975 6.3988 6.4894 6.4895 6.5875 6.5885 7.8476 7.8520 0.0091 1.6271 0.0745 0.0311 0.1361 1.3786 0.3517 5.6986 8.3731 0.4714 0.9490 6.9848 3.5157 0.0977 0.6803 1.9984 2.9964 0.7545 0.1272 0.0141 0.0368 0.0022 5.0309 18.3197 2.7301 0.0665 0.0516 1.2246 0.8966 56.5809 1.3293 48.8231 41.4965 15.7701 1.1310 1.1378 2.9947 1.0562 92.2727 7.4814 3.4218 1.2264 0.2396 3.0081 12.6547 31.3817 50.2755 0.7524 0.0028 218.3372 0.3570 11.7430 0.8116 116.0480 2.9415 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