Gaussian 09 GINC-KIMIK2068 CBGUSER 000027395 EM64L-G09RevD.01 30-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 292.2074999999998 0 1 AuxInfo=1/0/N:17,15,16,13,14,7,20,21,9,22,23,8,11,10,19,12,18,6,3,4,5,1,2/E:(2,3)(4,5)(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.3,11.3,14.3,15.3,16.3,17.3,18.2,22.1,23.1/rA:43O1O1NNNN2CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;;s7;s4s9;s1s3s9;s10;s10;s13;s14;s15s16;s2s5;s18;s19;s19;s6s20;s6s21;s7;s7;s8;s8;s9;s9;s3;s11;s11;s13;s14;s4;s15;s16;s5;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2000.inp" -scrdir="/scratch/" chk=000027395.chk nprocshared=4 mem=3GB #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 000027395 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 16 16 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 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 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 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 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 R44 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 9 9 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 23 12 18 8 12 30 5 11 35 18 38 22 23 8 10 24 25 26 27 11 12 28 29 13 14 31 32 15 33 16 34 17 36 17 37 39 19 20 21 22 40 23 41 42 43 1.228 1.2286 1.4434 1.3873 1.016 1.3866 1.4577 1.0196 1.3838 1.0148 1.3519 1.3519 1.5268 1.5089 1.0978 1.0973 1.0955 1.0956 1.5249 1.5186 1.0972 1.0973 1.395 1.3949 1.0979 1.0974 1.395 1.0868 1.3949 1.0868 1.3947 1.086 1.3949 1.086 1.0861 1.4862 1.3905 1.3905 1.3855 1.0846 1.3857 1.0838 1.085 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 12 5 5 11 4 4 18 22 8 8 8 10 10 24 3 3 3 7 7 26 11 11 11 12 12 28 7 7 13 4 4 4 9 9 31 1 1 3 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16 2 2 5 18 18 20 19 19 22 19 19 23 6 6 20 6 6 21 3 3 3 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 12 30 30 11 35 35 18 38 38 23 10 24 25 24 25 25 7 26 27 26 27 27 12 28 29 28 29 29 13 14 14 9 31 32 31 32 32 3 9 9 15 33 33 16 34 34 17 36 36 17 37 37 16 39 39 5 19 19 20 21 21 22 40 40 23 41 41 20 42 42 21 43 43 122.0638 118.2977 119.6381 110.1158 106.8899 109.6984 118.744 117.3594 123.7206 116.3724 112.9595 110.0707 109.3217 109.1711 109.3121 105.7498 112.562 109.1288 106.9225 109.6042 110.6716 107.8066 112.3034 110.2559 110.1656 108.0588 108.0277 107.8908 119.9929 120.01 119.9971 110.3612 110.4398 109.8805 109.3738 109.4554 107.2713 124.9742 123.3479 111.678 120.0003 120.7927 119.2069 120.0007 120.6841 119.3151 119.995 120.0021 120.0028 119.9954 120.0131 119.9915 120.0115 119.9924 119.9961 125.1921 119.1917 115.6105 120.1315 120.1309 119.7376 117.9076 122.0606 120.0313 117.9017 123.2389 118.8375 124.0405 115.1663 120.7932 124.0402 115.1558 120.8029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 12 12 12 30 30 30 8 8 30 30 11 11 35 35 5 5 5 35 35 35 4 4 38 38 23 23 22 22 10 10 10 24 24 24 25 25 25 8 8 24 24 25 25 12 12 12 28 28 28 29 29 29 11 11 28 28 29 29 7 7 14 14 7 7 13 13 10 10 33 33 10 10 34 34 13 13 36 36 14 14 37 37 2 2 5 5 18 18 21 21 18 18 20 20 19 19 40 40 19 19 41 41 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 8 8 8 8 8 8 12 12 12 12 5 5 5 5 11 11 11 11 11 11 18 18 18 18 22 22 23 23 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 7 26 27 7 26 27 1 9 1 9 18 38 18 38 9 31 32 9 31 32 2 19 2 19 20 42 21 43 3 26 27 3 26 27 3 26 27 13 14 13 14 13 14 4 31 32 4 31 32 4 31 32 1 3 1 3 1 3 15 33 15 33 16 34 16 34 17 36 17 36 17 37 17 37 16 39 16 39 15 39 15 39 20 21 20 21 22 40 22 40 23 41 23 41 6 42 6 42 6 43 6 43 90.0039 -31.9116 -148.2617 -89.7687 148.3157 31.9656 0.0003 179.9479 179.77 -0.2824 -121.4256 63.2146 119.4731 -55.8867 -177.1065 -56.0471 62.0971 -59.7344 61.325 179.4693 0.01 -179.1157 175.0545 -4.0712 -0.018 -179.9295 0.0172 -179.5975 61.1323 -177.2218 -58.4488 -61.1769 60.469 179.2421 -176.9202 -55.2743 63.4987 -89.9832 90.0045 32.8283 -147.184 148.064 -31.9483 -179.4076 58.9 -58.3576 60.0268 -61.6656 -178.9232 -58.9441 179.3635 62.1059 -0.0491 -179.9977 121.7771 -58.1714 -121.7408 58.3107 179.9891 -0.1493 0.0014 179.863 -179.987 -0.1171 0.0007 179.8706 -0.0012 179.978 -179.8649 0.1142 -0.003 179.9646 -179.8747 0.093 -0.0011 -179.9892 -179.9803 0.0316 0.0033 179.9913 -179.9644 0.0236 -26.1559 153.8217 153.0256 -26.9968 179.9827 -0.2714 0.005 179.7509 -179.9835 -1.7099 -0.0058 178.2678 0.0074 179.9142 -179.7439 0.1629 -0.0057 179.5881 -178.3574 1.2365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 258 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 43 43 43 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= 15931 NPrTT= 81546 LenC2= 11834 LenP2D= 36571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 9.90D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00198 0.00357 0.00438 0.00555 0.00635 0.00821 0.00985 0.01099 0.01490 0.01541 0.01808 0.01859 0.01918 0.02135 0.02156 0.02156 0.02157 0.02158 0.02159 0.02160 0.02163 0.02192 0.02234 0.02253 0.02267 0.02283 0.02309 0.02348 0.02748 0.03852 0.04194 0.04251 0.04368 0.04620 0.04989 0.05389 0.05525 0.05548 0.05652 0.08804 0.08944 0.09164 0.09566 0.12526 0.12741 0.12807 0.12905 0.12960 0.15296 0.15811 0.15972 0.15996 0.16000 0.16000 0.16001 0.16003 0.16011 0.16039 0.16062 0.21214 0.21895 0.21981 0.21998 0.22021 0.22036 0.22085 0.22184 0.22353 0.22660 0.22918 0.23470 0.23856 0.24005 0.24979 0.25046 0.25135 0.26042 0.28774 0.29513 0.30184 0.30844 0.31500 0.33936 0.33954 0.33979 0.34039 0.34075 0.34078 0.34198 0.34339 0.35030 0.35183 0.35226 0.35270 0.35277 0.35317 0.35394 0.35419 0.35465 0.36015 0.36829 0.39314 0.42165 0.42468 0.43501 0.44246 0.44907 0.45041 0.45420 0.46213 0.46429 0.46490 0.46624 0.46916 0.47376 0.47935 0.48459 0.51315 0.53739 0.54299 0.83427 0.92715 RFO step: Lambda=-3.61972472D-08. 1 2 0.00122110 0.00000083 0.00000040 0.00000020 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 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.40199 2.38362 2.77802 2.61539 1.93224 2.66123 2.79834 1.94546 2.64051 1.94487 2.58689 2.58078 2.94193 2.87732 2.08889 2.09165 2.08542 2.09298 2.91457 2.89870 2.09724 2.08777 2.68346 2.68377 2.10439 2.08722 2.67323 2.07328 2.66975 2.07412 2.67156 2.07089 2.67394 2.07102 2.07041 2.86558 2.67683 2.68072 2.66683 2.06733 2.67234 2.07075 2.07020 2.07092 2.14517 2.05656 2.07983 2.00115 1.95450 1.99561 2.12172 2.08666 2.07479 2.03926 1.96393 1.89196 1.87465 1.93051 1.92507 1.87461 1.96385 1.85835 1.91189 1.92570 1.91041 1.89186 1.93666 1.90557 1.91327 1.87210 1.96110 1.87294 2.11030 2.10601 2.06612 1.90123 1.98681 1.87886 1.89404 1.92122 1.88135 2.14397 2.12892 2.01020 2.11015 2.08336 2.08952 2.11027 2.08375 2.08912 2.09626 2.09162 2.09529 2.09706 2.09243 2.09368 2.08649 2.09833 2.09834 2.17003 2.12201 1.99087 2.05796 2.16659 2.05778 2.07907 2.08344 2.12060 2.07588 2.12825 2.07825 2.15636 2.01865 2.10817 2.15777 2.02026 2.10513 2.04158 -0.07013 -2.11238 -1.03830 3.13317 1.09092 0.01088 3.13691 3.08998 -0.06717 -2.08942 1.05731 1.88284 -1.25362 3.05373 -1.11338 0.97084 -0.93817 1.17791 -3.02105 -0.10113 3.06550 3.03536 -0.08119 -0.00639 3.13203 0.01406 -3.12048 1.05863 3.13131 -1.07143 -1.08211 0.99058 3.07102 -3.10265 -1.02997 1.05047 -1.66160 1.43775 0.45731 -2.72653 2.52863 -0.65521 3.03116 0.85936 -1.19571 0.97136 -1.20044 3.02767 -1.07575 3.03563 0.98056 -0.77516 2.38185 1.30486 -1.82132 -2.92412 0.23289 3.09703 -0.06367 -0.00326 3.11922 -3.09819 0.05293 0.00221 -3.12986 0.00062 3.13604 -3.12179 0.01362 0.00149 -3.13416 3.13353 -0.00213 0.00313 3.13742 -3.13228 0.00202 -0.00417 -3.13847 3.13148 -0.00281 -0.44843 2.64766 2.66889 -0.51820 3.12246 -0.00666 0.02348 -3.10563 -3.11254 -0.01470 -0.01645 3.08139 -0.01250 3.13242 3.11635 -0.02192 -0.00260 3.13161 -3.10172 0.03250 0.00006 -0.00002 0.00001 -0.00001 0.00000 -0.00009 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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-0.00008 -0.00008 -0.00012 -0.00011 -0.00011 -0.00015 -0.00006 -0.00006 -0.00010 -0.00075 -0.00093 -0.00072 -0.00090 -0.00073 -0.00092 0.00009 0.00015 0.00002 0.00008 -0.00010 -0.00010 -0.00003 -0.00003 0.00001 0.00004 -0.00006 -0.00003 0.00002 -0.00002 0.00002 -0.00002 -0.00002 -0.00004 -0.00005 -0.00007 0.00000 0.00002 0.00005 0.00007 -0.00013 -0.00007 0.00010 0.00015 -0.00008 -0.00005 -0.00014 -0.00010 -0.00010 -0.00007 -0.00004 -0.00001 0.00027 -0.00021 0.00024 -0.00024 0.00011 -0.00007 0.00008 -0.00011 0.00009 0.00000 0.00002 -0.00003 0.00000 -0.00028 -0.00006 -0.00006 0.00006 0.00002 -0.00004 0.00005 -0.00002 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00005 -0.00004 0.00001 0.00000 -0.00002 0.00001 -0.00006 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 0.00001 0.00000 -0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00006 0.00001 0.00031 0.00033 0.00017 0.00002 0.00014 -0.00017 0.00001 0.00000 -0.00012 0.00006 -0.00005 0.00009 0.00002 -0.00012 0.00006 0.00001 0.00004 0.00000 0.00002 0.00012 -0.00003 -0.00008 0.00002 -0.00001 -0.00003 -0.00004 0.00002 0.00002 -0.00006 0.00003 -0.00002 0.00008 -0.00001 -0.00003 -0.00008 0.00005 0.00004 0.00000 -0.00006 0.00006 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00004 0.00003 -0.00006 0.00001 -0.00003 0.00003 -0.00002 -0.00001 0.00004 -0.00001 -0.00006 0.00007 0.00001 0.00002 -0.00002 -0.00001 -0.00003 0.00004 0.00106 0.00105 0.00099 -0.00037 -0.00038 -0.00044 -0.00079 -0.00054 0.00066 0.00091 0.00051 0.00175 -0.00037 0.00088 -0.00133 -0.00125 -0.00128 -0.00036 -0.00028 -0.00031 0.00050 0.00008 -0.00074 -0.00115 -0.00019 0.00010 0.00007 0.00006 0.00044 0.00045 0.00050 0.00059 0.00060 0.00065 0.00060 0.00061 0.00066 -0.00084 -0.00071 -0.00103 -0.00091 -0.00098 -0.00085 -0.00044 -0.00049 -0.00050 -0.00052 -0.00057 -0.00058 -0.00041 -0.00047 -0.00048 0.00045 0.00020 0.00049 0.00025 0.00046 0.00022 0.00021 0.00032 0.00009 0.00020 -0.00021 -0.00017 -0.00009 -0.00005 -0.00002 -0.00004 -0.00012 -0.00014 0.00002 0.00000 -0.00003 -0.00004 -0.00006 -0.00006 -0.00004 -0.00004 0.00006 0.00006 0.00008 0.00007 -0.00028 -0.00013 0.00012 0.00027 0.00003 0.00004 -0.00010 -0.00010 -0.00015 -0.00018 -0.00001 -0.00004 0.00021 -0.00009 0.00020 -0.00010 0.00003 0.00004 0.00006 0.00007 2.40209 2.38362 2.77804 2.61536 1.93224 2.66096 2.79828 1.94539 2.64056 1.94489 2.58685 2.58084 2.94191 2.87728 2.08889 2.09164 2.08542 2.09299 2.91463 2.89865 2.09725 2.08777 2.68344 2.68378 2.10433 2.08721 2.67323 2.07328 2.66974 2.07413 2.67155 2.07089 2.67394 2.07103 2.07042 2.86552 2.67683 2.68073 2.66685 2.06733 2.67230 2.07074 2.07020 2.07092 2.14518 2.05662 2.07984 2.00146 1.95483 1.99578 2.12175 2.08680 2.07462 2.03927 1.96393 1.89184 1.87471 1.93046 1.92516 1.87463 1.96373 1.85840 1.91190 1.92574 1.91041 1.89188 1.93679 1.90554 1.91320 1.87212 1.96110 1.87291 2.11027 2.10604 2.06614 1.90118 1.98684 1.87883 1.89412 1.92121 1.88132 2.14388 2.12896 2.01024 2.11015 2.08330 2.08958 2.11025 2.08376 2.08914 2.09625 2.09164 2.09528 2.09706 2.09244 2.09367 2.08651 2.09833 2.09833 2.17007 2.12203 1.99081 2.05796 2.16657 2.05780 2.07905 2.08343 2.12064 2.07587 2.12819 2.07831 2.15637 2.01867 2.10815 2.15776 2.02023 2.10517 2.04265 -0.06908 -2.11139 -1.03867 3.13279 1.09048 0.01009 3.13637 3.09065 -0.06626 -2.08891 1.05907 1.88247 -1.25274 3.05239 -1.11463 0.96956 -0.93853 1.17764 -3.02136 -0.10063 3.06559 3.03462 -0.08235 -0.00658 3.13213 0.01413 -3.12043 1.05907 3.13177 -1.07093 -1.08152 0.99118 3.07167 -3.10206 -1.02936 1.05113 -1.66243 1.43704 0.45628 -2.72744 2.52765 -0.65606 3.03073 0.85887 -1.19621 0.97084 -1.20101 3.02709 -1.07617 3.03516 0.98008 -0.77471 2.38205 1.30536 -1.82107 -2.92366 0.23310 3.09725 -0.06335 -0.00317 3.11942 -3.09840 0.05276 0.00211 -3.12991 0.00060 3.13600 -3.12192 0.01348 0.00151 -3.13416 3.13350 -0.00217 0.00306 3.13737 -3.13232 0.00198 -0.00411 -3.13841 3.13156 -0.00274 -0.44871 2.64753 2.66901 -0.51794 3.12250 -0.00661 0.02338 -3.10573 -3.11270 -0.01488 -0.01646 3.08136 -0.01229 3.13233 3.11655 -0.02202 -0.00258 3.13165 -3.10166 0.03257 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000009 0.004972 0.001221 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.837192e-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 R42 R43 R44 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 9 9 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 23 12 18 8 12 30 5 11 35 18 38 22 23 8 10 24 25 26 27 11 12 28 29 13 14 31 32 15 33 16 34 17 36 17 37 39 19 20 21 22 40 23 41 42 43 1.2711 1.2614 1.4701 1.384 1.0225 1.4083 1.4808 1.0295 1.3973 1.0292 1.3689 1.3657 1.5568 1.5226 1.1054 1.1069 1.1036 1.1076 1.5423 1.5339 1.1098 1.1048 1.42 1.4202 1.1136 1.1045 1.4146 1.0971 1.4128 1.0976 1.4137 1.0959 1.415 1.0959 1.0956 1.5164 1.4165 1.4186 1.4112 1.094 1.4141 1.0958 1.0955 1.0959 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 12 5 5 11 4 4 18 22 8 8 8 10 10 24 3 3 3 7 7 26 11 11 11 12 12 28 7 7 13 4 4 4 9 9 31 1 1 3 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16 2 2 5 18 18 20 19 19 22 19 19 23 6 6 20 6 6 21 3 3 3 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 12 30 30 11 35 35 18 38 38 23 10 24 25 24 25 25 7 26 27 26 27 27 12 28 29 28 29 29 13 14 14 9 31 32 31 32 32 3 9 9 15 33 33 16 34 34 17 36 36 17 37 37 16 39 39 5 19 19 20 21 21 22 40 40 23 41 41 20 42 42 21 43 43 122.9093 117.8324 119.1655 114.6576 111.9845 114.34 121.5658 119.5567 118.8768 116.8408 112.5247 108.4013 107.4096 110.6101 110.2984 107.4074 112.5206 106.4754 109.5432 110.3345 109.4586 108.3953 110.9626 109.1812 109.6224 107.2633 112.363 107.3116 120.9113 120.6658 118.38 108.9325 113.836 107.6505 108.5203 110.0775 107.7933 122.8402 121.9779 115.1757 120.9027 119.3679 119.7204 120.9096 119.3903 119.6978 120.1071 119.8409 120.051 120.1528 119.8875 119.9588 119.5472 120.2254 120.2261 124.3337 121.582 114.0684 117.9123 124.1367 117.9019 119.1221 119.3724 121.5015 118.9389 121.9396 119.0749 123.5504 115.6601 120.7893 123.6309 115.7525 120.6153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 12 12 12 30 30 30 8 8 30 30 11 11 35 35 5 5 5 35 35 35 4 4 38 38 23 23 22 22 10 10 10 24 24 24 25 25 25 8 8 24 24 25 25 12 12 12 28 28 28 29 29 29 11 11 28 28 29 29 7 7 14 14 7 7 13 13 10 10 33 33 10 10 34 34 13 13 36 36 14 14 37 37 2 2 5 5 18 18 21 21 18 18 20 20 19 19 40 40 19 19 41 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 8 8 8 8 8 8 12 12 12 12 5 5 5 5 11 11 11 11 11 11 18 18 18 18 22 22 23 23 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 7 26 27 7 26 27 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178.9039 -0.3814 1.3456 -177.9397 -178.3356 -0.8422 -0.9425 176.5509 -0.7161 179.4744 178.5534 -1.2561 -0.1491 179.4281 -177.7153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 292.2074999999998 AuxInfo=1/0/N:17,15,16,13,14,7,20,21,9,22,23,8,11,10,19,12,18,6,3,4,5,1,2/E:(2,3)(4,5)(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.3,11.3,14.3,15.3,16.3,17.3,18.2,22.1,23.1/rA:43O1O1NNNN2CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;;s7;s4s9;s1s3s9;s10;s10;s13;s14;s15s16;s2s5;s18;s19;s19;s6s20;s6s21;s7;s7;s8;s8;s9;s9;s3;s11;s11;s13;s14;s4;s15;s16;s5;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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8.623016 10.001092 12.195357 10.252638 12.406437 11.493467 2.690886 2.173355 1.093984 3.423117 2.191292 3.859421 10.479007 12.119828 10.980947 11.535201 7.607317 7.121466 9.179137 6.754761 6.035959 9.139094 13.044276 5.424647 9.615302 13.388826 4.409056 11.850406 0.000000 6.509940 4.048021 7.703111 3.981497 2.738655 3.419476 9.089266 8.745162 5.832641 9.630740 4.293562 6.595963 8.972948 10.985164 9.790053 11.664866 11.121794 2.867780 2.204047 3.440566 1.095792 3.860946 2.169474 8.299118 9.957752 8.556167 9.698551 6.293233 6.238608 7.932657 4.161232 4.028367 7.958521 11.609794 4.641605 9.509160 12.727368 2.170601 11.829353 4.355666 0.000000 10.896713 4.976541 11.492831 7.091427 5.814881 2.091139 12.961429 12.745120 9.417575 13.051428 8.115080 10.598049 12.019858 14.294581 12.346436 14.574208 13.654655 4.696621 3.439310 2.185046 3.862363 1.095500 3.304194 12.241028 13.959742 12.837364 13.604446 9.750927 9.365979 11.357876 8.443092 7.857199 11.067999 15.132717 7.517419 11.684179 15.594706 5.855538 14.035878 2.543720 4.955098 0.000000 8.895499 5.808280 10.154595 6.392092 5.045841 2.089644 11.361176 11.131252 8.337005 11.905157 6.798475 9.064559 11.182888 13.287537 11.948930 13.941324 13.323438 4.771620 3.441033 3.861149 2.186144 3.305764 1.095884 10.486228 12.180129 10.895156 12.120017 8.775843 8.708946 10.385563 6.615235 6.478440 10.125007 13.934402 6.968249 11.569327 15.020518 4.466433 13.986091 4.954393 2.504978 4.173313 0.000000 0.4657556 0.0729880 0.0675930 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= 248 248 248 248 248 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15931 NPrTT= 81546 LenC2= 11956 LenP2D= 36640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.12D-03 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 250 250 250 250 250 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1027.45189104949 -1027.27946564847 0.172425401017 -1027.72246745396 -0.443001805489 -1027.79194911612 -0.069481662160 -1027.88083684989 -0.088887733772 -1027.88668302521 -0.005846175315 -1027.88806271329 -0.001379688079 -1027.88828881057 -0.000226097283 -1027.88830544914 -0.000016638568 -1027.88813563622 0.000169812916 -1027.88813697898 -0.000001342757 -1027.88813667662 0.000000302357 -1027.88813848505 -0.000001808429 -1027.88813862076 -0.000000135706 -1027.88813862992 -0.000000009166 -1027.88813863007 -0.000000000145 -1027.88813863011 -0.000000000045 -1027.88813863015 -0.000000000033 -1027.88813863 18 1.024420059360e+03 -5.785759607295e+03 2.038473108268e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240576 IEndB= 240576 NGot= 402653184 MDV= 402502419 LenX= 402502419 LenY= 402429078 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. -1.66589576e+00 -9.47574454e-01 -1.68937616e+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 40 41 42 43 8 8 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 1 1 1 1 0.008125604 -0.035494496 0.040464721 -0.024691290 0.044913355 0.001884708 0.011770745 -0.004225236 -0.000673890 -0.012218738 0.003935988 -0.007608486 0.011187216 0.007854344 0.001752658 0.011347685 -0.004349128 0.003282930 -0.006061641 0.003897695 0.010472522 -0.005639651 -0.006704109 -0.001870902 0.004701655 0.002106032 0.000053711 0.006880914 -0.019413390 0.007696102 -0.014491011 -0.002802195 0.008338350 -0.013106173 0.032940625 -0.039169461 0.008995163 0.006489594 0.000789263 -0.009044286 -0.002261566 -0.003842504 0.006910200 0.009534184 -0.000106674 -0.011079114 0.000453520 -0.004430622 -0.005186652 0.012582918 -0.003779867 0.020231192 -0.022119457 -0.000576687 -0.018341232 -0.008256792 -0.008173310 -0.001417741 0.012813185 -0.003249716 0.000151986 -0.010145076 0.002389543 0.017438724 0.006425139 0.002532774 0.014546491 -0.013560140 0.007358033 0.006171596 -0.002044695 0.001613726 -0.004322708 -0.005541982 0.000717874 0.003390496 -0.004801097 0.001856743 -0.007618075 -0.002527142 -0.002599846 -0.000180986 0.000660711 -0.008484130 0.001632651 0.006937987 -0.001491711 0.000847016 0.003942772 -0.001342818 -0.000113561 -0.012731716 0.002443250 0.001523290 0.001481347 0.002350240 0.005434803 -0.002451166 0.003322358 -0.002842497 -0.006523853 0.000898177 -0.006146397 0.005143258 -0.014268424 0.003772377 0.005696444 0.000573185 -0.006575511 0.000797202 -0.001927314 0.010744286 -0.007350914 0.002523917 -0.002591591 0.006080498 -0.001476384 -0.005368443 0.004412981 -0.001232386 -0.005865882 -0.004087731 0.000858820 0.005153167 0.005825442 -0.000274569 0.001945919 -0.007533339 0.002406097 0.044913355 0.010693582 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1027.91114121990 -1027.91118416042 -0.000042940512 -1027.91118420370 -0.000000043280 -1027.91118431314 -0.000000109440 -1027.91118436667 -0.000000053531 -1027.91118438096 -0.000000014296 -1027.91118438120 -0.000000000235 -1027.91118438128 -0.000000000080 -1027.91118438129 -0.000000000009 -1027.91118438 9 1.022867379897e+03 -5.739623224849e+03 2.016327098256e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240576 IEndB= 240576 NGot= 402653184 MDV= 402502419 LenX= 402502419 LenY= 402429078 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.741341 -18.734634 -14.061737 -14.033714 -14.032185 -14.009894 -10.012676 -10.006219 -9.948639 -9.946447 -9.945876 -9.940936 -9.938961 -9.934617 -9.925855 -9.924885 -9.920384 -9.915730 -9.915443 -9.914117 -9.914025 -9.913826 -9.912872 -0.961962 -0.947729 -0.909807 -0.874452 -0.849217 -0.786512 -0.782023 -0.747288 -0.723744 -0.704659 -0.696706 -0.682622 -0.662491 -0.611944 -0.595132 -0.582714 -0.572587 -0.554749 -0.545083 -0.539617 -0.527838 -0.520410 -0.485088 -0.467652 -0.461179 -0.452196 -0.444685 -0.434573 -0.428365 -0.419988 -0.416186 -0.403552 -0.398150 -0.395274 -0.390897 -0.381277 -0.380377 -0.376376 -0.361781 -0.356062 -0.354291 -0.348317 -0.340980 -0.334547 -0.332560 -0.329686 -0.324535 -0.309237 -0.304299 -0.301561 -0.267741 -0.252790 -0.236221 -0.235750 -0.231624 -0.219781 -0.214837 -0.212178 -0.207078 -0.196859 -0.092694 -0.062136 -0.048456 -0.047104 -0.026516 -0.007673 0.040764 0.049834 0.052721 0.079032 0.080084 0.089291 0.094531 0.098672 0.099451 0.106467 0.111313 0.116901 0.123021 0.130285 0.131971 0.136859 0.138985 0.142770 0.143345 0.147650 0.151047 0.153109 0.154385 0.164930 0.169918 0.172103 0.181889 0.187228 0.193126 0.194319 0.204219 0.207661 0.215024 0.223870 0.228095 0.236925 0.250087 0.251557 0.258135 0.260183 0.266669 0.271008 0.279067 0.279836 0.281402 0.285810 0.292345 0.298407 0.307868 0.314585 0.320669 0.321237 0.331885 0.337366 0.338578 0.348053 0.352052 0.356902 0.359908 0.362449 0.364257 0.368981 0.374802 0.381136 0.389660 0.391514 0.394352 0.399394 0.403827 0.406442 0.412871 0.418537 0.420710 0.428740 0.429875 0.435260 0.443368 0.444689 0.458942 0.470640 0.475300 0.483283 0.496428 0.501065 0.516593 0.520050 0.524260 0.545515 0.553387 0.575845 0.581965 0.597824 0.604438 0.609138 0.611074 0.617667 0.624311 0.625093 0.645598 0.653873 0.655846 0.662607 0.664886 0.695863 0.715554 0.728892 0.740828 0.745173 0.777850 0.786889 0.801395 0.817682 0.823625 0.842641 0.852551 0.866086 0.876839 0.883765 0.891800 0.907376 0.919075 0.921877 0.926498 0.932300 0.939519 0.954400 0.965714 0.981418 0.992770 1.015500 1.018396 1.027148 1.042947 1.045731 1.056842 1.091068 1.099477 1.114827 1.128448 1.130905 1.148283 1.156770 1.161552 1.173058 1.214230 1.223452 1.282299 1.291594 1.303589 1.327222 1.338149 1.347002 1.447378 1.475121 1.489282 1.494791 1.682434 1.687817 22.278108 22.301802 22.418395 22.498589 22.502144 22.509880 22.544744 22.550553 22.567123 22.583335 22.630356 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13251 0.85921 0.97184 0.85683 1.27761 1.03365 1.06816 0.45581 0.23787 0.38679 1.13254 0.85916 0.97737 0.85350 1.20767 1.08255 1.08129 0.39950 0.26319 0.37369 1.15918 0.83115 0.82684 0.70569 0.97431 0.99950 1.13250 0.11652 0.19809 0.42995 1.15933 0.83103 0.83592 0.76085 0.85003 1.25502 0.92561 0.09364 0.41112 0.11433 1.15918 0.83117 0.82510 0.71197 0.95254 0.98383 1.14917 0.19110 0.18107 0.41902 1.15983 0.83029 0.89707 0.74422 1.09135 0.89907 0.91350 0.26350 -0.01799 0.22226 1.17426 0.81418 0.72245 0.69096 0.92971 0.87108 0.87639 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0.81401 0.75597 0.56225 0.88643 0.90141 0.82434 0.01294 0.15594 0.20422 1.17437 0.81404 0.75125 0.55507 0.90327 0.88665 0.82873 0.12175 0.15318 0.12589 1.17444 0.81418 0.77004 0.49570 0.91477 0.87068 0.79258 0.17606 0.13975 0.17441 1.17444 0.81418 0.76918 0.49424 0.86554 0.87604 0.83690 0.15529 0.14515 0.19689 0.51176 0.26352 0.51098 0.27205 0.50678 0.23153 0.51403 0.26110 0.50734 0.26929 0.51102 0.24799 0.49315 0.18440 0.51017 0.25486 0.51404 0.25211 0.51574 0.23713 0.51602 0.24991 0.50079 0.22310 0.51552 0.25279 0.51587 0.25670 0.49419 0.20727 0.51550 0.25267 0.50804 0.22084 0.51394 0.25656 0.51554 0.23848 0.51572 0.24076 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 42 43 O O 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 H H H H -0.280286 -0.230457 -0.373736 -0.236891 -0.404153 -0.003113 -0.546861 -0.369494 -0.535131 0.468727 -0.359381 0.243876 -0.427661 -0.400279 -0.226599 -0.223480 -0.239287 0.188740 0.291230 -0.291896 -0.314194 -0.322621 -0.327857 0.224727 0.216967 0.261694 0.224866 0.223372 0.240994 0.322455 0.234975 0.233848 0.247134 0.234075 0.276103 0.231689 0.227422 0.298540 0.231828 0.271119 0.229503 0.245981 0.243511 0.00000 -1.47403195e+00 -4.53652150e-01 -5.56277388e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7466 -1.1531 -1.4139 4.1672 -134.2747 -143.0486 -134.9356 -11.1093 -4.1463 0.5019 3.1450 -5.6290 2.4840 -11.1093 -4.1463 0.5019 -305.3759 85.6152 -3.6256 23.2181 -12.3367 -93.0114 12.5720 -21.2997 22.2753 6.9071 -18764.3010 -2278.5656 -911.1757 3.1660 -433.2140 -323.6817 -212.6555 -36.9072 -174.6235 -2906.6981 -3398.4020 -525.4935 -241.6067 0.6260 -85.5377 0 -1027.9111844 6.21E-9 1.939E-5 2.3381978,-4.185015,1.8468172,-8.2594662,-3.082696,0.3731683 C01 [X(C17H20N4O2)] -1.474032 -0.4536522 -0.5562774 @ 0.000001897 -0.000049412 0.000030098 0.000001892 -0.000013039 0.000015617 0.000023452 0.000015478 0.000045240 0.000100113 -0.000011153 0.000028754 -0.000111383 -0.000004737 -0.000020419 0.000008044 0.000007821 -0.000013435 -0.000024022 0.000013219 0.000006428 -0.000004302 -0.000029470 -0.000011956 -0.000013972 -0.000010225 0.000016135 0.000011525 0.000004892 -0.000005299 -0.000005141 -0.000002225 -0.000007494 -0.000016006 0.000059090 -0.000062893 -0.000006611 -0.000000757 0.000012963 -0.000006827 0.000002383 -0.000009037 0.000001594 0.000006680 0.000000433 0.000001767 -0.000004367 0.000006061 0.000007521 -0.000003730 0.000002185 0.000030379 0.000020351 -0.000034126 -0.000016270 -0.000013846 0.000024890 0.000010848 0.000008523 -0.000006834 0.000002858 0.000004259 -0.000011715 -0.000006757 -0.000008375 0.000010657 -0.000018725 -0.000010760 0.000003838 0.000010625 0.000005607 -0.000007556 0.000009445 0.000002148 0.000010594 -0.000008578 0.000002503 0.000001077 0.000002523 0.000008622 -0.000000783 -0.000000254 0.000003704 -0.000001397 0.000001336 0.000002272 0.000002438 -0.000004276 -0.000002126 -0.000013238 0.000003758 0.000018433 0.000002251 0.000002505 -0.000008525 -0.000002186 0.000001313 -0.000007051 -0.000008300 0.000002303 0.000002181 -0.000000943 -0.000014186 -0.000005869 0.000011357 -0.000001508 0.000000471 0.000000672 0.000001758 0.000003982 -0.000000287 0.000017085 0.000001751 -0.000007597 -0.000000667 0.000001722 0.000002985 -0.000002311 -0.000005354 -0.000002825 0.000002023 -0.000000675 0.000000224 0.000002025 -0.000003379 -0.000003067 0.000003206 -0.000001017 -0.000003511 292.2074999999998 AuxInfo=1/0/N:17,15,16,13,14,7,20,21,9,22,23,8,11,10,19,12,18,6,3,4,5,1,2/E:(2,3)(4,5)(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.3,11.3,14.3,15.3,16.3,17.3,18.2,22.1,23.1/rA:43O1O1NNNN2CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;;s7;s4s9;s1s3s9;s10;s10;s13;s14;s15s16;s2s5;s18;s19;s19;s6s20;s6s21;s7;s7;s8;s8;s9;s9;s3;s11;s11;s13;s14;s4;s15;s16;s5;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000027395 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H20N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.2074999999998 0 1 AuxInfo=1/0/N:17,15,16,13,14,7,20,21,9,22,23,8,11,10,19,12,18,6,3,4,5,1,2/E:(2,3)(4,5)(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.3,11.3,14.3,15.3,16.3,17.3,18.2,22.1,23.1/rA:43O1O1NNNN2CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;;s7;s4s9;s1s3s9;s10;s10;s13;s14;s15s16;s2s5;s18;s19;s19;s6s20;s6s21;s7;s7;s8;s8;s9;s9;s3;s11;s11;s13;s14;s4;s15;s16;s5;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22069.inp" -scrdir="/scratch/" chk=000027395-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000027395 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 16 16 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 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 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 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 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| 0.000169 0.000047 0.105204 0.026399 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.623798e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1672.5175759055 270 632 270 83 83 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 43 43 43 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 0 0 292.2074999999998 AuxInfo=1/0/N:17,15,16,13,14,7,20,21,9,22,23,8,11,10,19,12,18,6,3,4,5,1,2/E:(2,3)(4,5)(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.3,11.3,14.3,15.3,16.3,17.3,18.2,22.1,23.1/rA:43O1O1NNNN2CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;;s7;s4s9;s1s3s9;s10;s10;s13;s14;s15s16;s2s5;s18;s19;s19;s6s20;s6s21;s7;s7;s8;s8;s9;s9;s3;s11;s11;s13;s14;s4;s15;s16;s5;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.866471 0.000000 2.332192 6.908436 0.000000 4.317981 2.852554 4.848911 0.000000 5.266438 2.351937 6.031280 1.408264 0.000000 9.833609 5.111845 10.759576 6.540177 5.146768 0.000000 3.972998 8.629759 2.517512 6.953676 7.932328 12.119800 0.000000 2.876846 8.280490 1.470066 6.220878 7.333493 11.896445 1.556803 0.000000 2.456360 4.865006 2.464670 2.460413 3.752971 8.765006 4.802577 3.862045 0.000000 5.027859 8.560650 3.042565 7.248969 8.268096 12.431759 1.522612 2.560879 5.185761 0.000000 2.937627 3.963529 3.662191 1.480818 2.432294 7.306200 5.653843 4.927939 1.542326 6.139774 0.000000 1.271081 6.205416 1.384005 3.822954 4.961750 9.753340 3.588414 2.507465 1.533926 4.308104 2.534655 0.000000 5.346837 7.584010 3.376330 6.688708 7.610090 11.536107 2.560521 3.461771 4.965366 1.420028 5.745749 4.455863 0.000000 6.084174 9.683867 3.989363 8.376885 9.478607 13.759056 2.557548 3.343458 6.217417 1.420189 7.332202 5.352705 2.439379 0.000000 6.582726 7.885719 4.480621 7.373218 8.289698 12.085964 3.863344 4.678068 5.832377 2.465963 6.646332 5.571101 1.414614 2.821818 0.000000 7.194671 9.925626 4.959139 8.935581 10.035294 14.226724 3.859726 4.589839 6.931169 2.464586 8.059436 6.312065 2.821121 1.412773 2.444131 0.000000 7.414689 9.094766 5.168242 8.482797 9.495454 13.446107 4.374962 5.144820 6.763722 2.853068 7.758342 6.409102 2.450735 2.450797 1.413726 1.414988 0.000000 6.430861 1.261360 6.892744 2.448635 1.397298 4.373508 8.639749 8.217128 4.731125 8.790088 3.524319 5.988141 7.935798 9.996247 8.437344 10.402253 9.687401 0.000000 7.462299 2.427744 8.155247 3.774703 2.445437 2.858839 9.746434 9.402829 6.054599 9.976115 4.692501 7.189355 9.103936 11.242669 9.638506 11.683173 10.943482 1.516398 0.000000 8.809301 2.891970 9.348468 4.922351 3.687432 2.449668 10.925439 10.632107 7.240688 11.030441 5.972284 8.453521 10.055443 12.260129 10.441753 12.582663 11.733775 2.513368 1.416514 0.000000 7.385505 3.687018 8.400292 4.325935 2.951512 2.450337 9.839222 9.521782 6.422721 10.253761 4.922632 7.342911 9.483646 11.587468 10.176294 12.163961 11.516698 2.593475 1.418577 2.428897 0.000000 9.863897 4.285224 10.549740 6.171813 4.849330 1.368921 12.020389 11.779047 8.481328 12.184729 7.129027 9.615923 11.208827 13.454140 11.625058 13.806581 12.949444 3.812182 2.437994 1.411228 2.767389 0.000000 8.672401 4.835983 9.755570 5.730113 4.342326 1.365692 11.083181 10.830108 7.825945 11.514496 6.314972 8.698555 10.718376 12.868634 11.395026 13.440608 12.759459 3.864858 2.439986 2.765830 1.414140 2.329655 0.000000 3.777041 8.145438 2.775216 6.579722 7.407308 11.313385 1.105392 2.175314 4.673989 2.173741 5.237349 3.518264 2.696062 3.438709 4.097148 4.619111 4.885878 8.075169 9.070716 10.263490 9.068361 11.287440 10.257545 0.000000 4.626895 9.706627 3.439958 7.964684 8.925964 13.042359 1.106854 2.163307 5.780142 2.170891 6.619315 4.454240 3.402932 2.735077 4.593467 4.120307 4.883366 9.673313 10.738868 11.942687 10.754632 13.003618 11.966912 1.782996 0.000000 2.378357 8.581084 2.073429 6.321728 7.354312 11.831518 2.198976 1.103555 4.056745 3.511115 4.937977 2.538294 4.396290 4.311079 5.687684 5.620614 6.207704 8.355877 9.447971 10.746919 9.418350 11.829075 10.688535 2.494290 2.494077 0.000000 3.638575 9.001188 2.115913 6.907248 8.112373 12.829775 2.190687 1.107559 4.464465 2.820869 5.711173 3.226591 3.906100 3.117834 4.919771 4.318329 5.092760 9.006927 10.261138 11.463586 10.451245 12.656112 11.786291 3.090335 2.490597 1.793304 0.000000 2.849312 5.245342 3.059847 2.665295 4.022411 9.156476 5.545288 4.388061 1.109811 5.936875 2.176058 2.143598 5.832032 6.821751 6.624343 7.511845 7.424607 5.092431 6.432371 7.579331 6.847524 8.836406 8.246686 5.553507 6.458049 4.517382 4.788874 0.000000 3.355753 4.558195 2.566970 2.718498 4.013914 8.922454 4.774651 4.032882 1.104800 4.824897 2.178027 2.205236 4.392142 5.797593 5.055499 6.317167 5.991201 4.712303 6.134125 7.191256 6.693998 8.497526 8.099948 4.714614 5.828288 4.496485 4.558936 1.783809 0.000000 3.233479 6.606112 1.022498 4.843275 6.069558 10.801668 2.834779 2.147136 2.583858 2.813096 3.869353 2.083330 2.872999 3.667718 3.753449 4.392430 4.431294 6.775691 8.117349 9.213028 8.521483 10.470394 9.893319 3.172862 3.838961 2.993445 2.531502 3.183099 2.238997 0.000000 2.565529 4.761590 3.996835 2.183054 2.804685 7.400990 5.894763 5.071687 2.170247 6.622271 1.113594 2.677465 6.407013 7.827062 7.439346 8.693971 8.524629 4.079431 5.013675 6.376297 4.961331 7.407016 6.285575 5.435719 6.749967 4.835236 5.878861 2.554052 3.085907 4.447495 0.000000 3.279221 3.815669 3.754336 2.098718 2.645799 7.008999 5.345219 4.921254 2.183649 5.776400 1.104512 2.853317 5.233604 7.066536 6.147389 7.769868 7.370906 3.431429 4.490989 5.762080 4.660804 6.869147 6.014995 4.765969 6.328335 4.990291 5.823898 3.092246 2.492598 3.908677 1.792139 0.000000 4.901449 6.784194 3.268824 5.964787 6.764156 10.514277 2.763465 3.583297 4.475623 2.179053 5.005238 4.065209 1.097132 3.434760 2.178007 3.918110 3.442418 7.060339 8.153558 9.127664 8.474026 10.237466 9.681434 2.470719 3.713183 4.353754 4.283196 5.460048 3.966097 2.893824 5.664846 4.356664 0.000000 6.243112 10.512158 4.321914 8.987380 10.125241 14.512222 2.758775 3.373135 6.699633 2.179809 7.869134 5.668390 3.435365 1.097578 3.919355 2.176476 3.442887 10.749610 11.995269 13.070294 12.275038 14.259332 13.563822 3.771798 2.549895 4.195904 2.906964 7.212031 6.415305 4.192946 8.246745 7.685892 4.343521 0.000000 4.559871 3.410675 5.141733 1.029491 2.031880 7.057466 7.437755 6.528657 2.678915 7.740588 2.123514 4.090181 7.279045 8.771928 7.929555 9.321278 8.936770 3.066395 4.346038 5.393354 4.939682 6.643294 6.299904 7.181524 8.425990 6.609490 7.092372 2.438790 3.006114 5.138001 2.594711 2.994239 6.658420 9.321447 0.000000 7.074437 7.362127 5.096846 7.246435 8.048910 11.553906 4.737354 5.506161 6.042030 3.454912 6.687483 6.020161 2.178262 3.917655 1.095867 3.439099 2.179723 8.018675 9.172939 9.861773 9.790644 11.025661 10.962255 4.791478 5.535577 6.477556 5.841263 6.867082 5.170246 4.316657 7.570077 6.110030 2.503867 5.015180 7.855826 0.000000 8.066446 10.900926 5.833326 9.891739 11.031569 15.287030 4.733440 5.374074 7.840105 3.454074 9.038873 7.205720 3.917029 2.177166 3.438339 1.095938 2.179926 11.408377 12.715920 13.599126 13.223163 14.840853 14.510232 5.573410 4.829454 6.374285 4.924988 8.336112 7.229394 5.282325 9.660747 8.803931 5.013975 2.502649 10.219293 4.346653 0.000000 5.325451 3.248657 6.458301 2.114786 1.029181 4.879900 8.313466 7.669899 4.231248 8.809554 2.801570 5.264852 8.250084 10.055090 9.039092 10.714580 10.253378 2.097766 2.560418 3.885689 2.591501 4.830910 3.915135 7.736618 9.245972 7.544157 8.481769 4.436290 4.701762 6.641615 2.761236 3.065221 7.374216 10.635881 2.544772 8.856017 11.718194 0.000000 8.410162 9.523708 6.144736 9.152987 10.144039 13.972865 5.470535 6.200994 7.572744 3.948680 8.554972 7.353456 3.444654 3.444321 2.181385 2.182529 1.095616 10.226317 11.484567 12.173645 12.147124 13.395378 13.370427 5.962287 5.959573 7.275764 6.097492 8.192883 6.715314 5.337031 9.385734 8.168892 4.348080 4.347938 9.586395 2.514043 2.513825 10.957521 0.000000 9.117885 2.594147 9.426648 5.029500 3.991347 3.435642 11.066362 10.766728 7.312659 11.035572 6.203420 8.623016 10.001092 12.195358 10.252638 12.406438 11.493467 2.690886 2.173355 1.093985 3.423118 2.191292 3.859421 10.479007 12.119828 10.980948 11.535201 7.607317 7.121466 9.179137 6.754761 6.035960 9.139093 13.044276 5.424647 9.615302 13.388827 4.409056 11.850406 0.000000 6.509939 4.048020 7.703112 3.981497 2.738655 3.419477 9.089265 8.745162 5.832640 9.630739 4.293562 6.595962 8.972948 10.985164 9.790053 11.664866 11.121794 2.867779 2.204048 3.440566 1.095792 3.860947 2.169474 8.299118 9.957751 8.556167 9.698551 6.293232 6.238607 7.932656 4.161232 4.028367 7.958521 11.609793 4.641605 9.509160 12.727368 2.170601 11.829353 4.355666 0.000000 10.896713 4.976541 11.492831 7.091427 5.814882 2.091138 12.961429 12.745120 9.417575 13.051428 8.115080 10.598049 12.019858 14.294581 12.346436 14.574208 13.654655 4.696621 3.439309 2.185046 3.862363 1.095500 3.304193 12.241028 13.959741 12.837363 13.604446 9.750927 9.365979 11.357876 8.443091 7.857199 11.067999 15.132716 7.517420 11.684178 15.594706 5.855538 14.035878 2.543720 4.955098 0.000000 8.895499 5.808280 10.154596 6.392092 5.045841 2.089645 11.361175 11.131252 8.337005 11.905157 6.798476 9.064559 11.182889 13.287538 11.948931 13.941324 13.323438 4.771620 3.441033 3.861149 2.186144 3.305764 1.095885 10.486228 12.180128 10.895157 12.120018 8.775843 8.708946 10.385563 6.615235 6.478439 10.125006 13.934402 6.968250 11.569327 15.020519 4.466433 13.986091 4.954394 2.504979 4.173313 0.000000 C17H20N4O2 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 0 0 292.2074999999998 AuxInfo=1/0/N:17,15,16,13,14,7,20,21,9,22,23,8,11,10,19,12,18,6,3,4,5,1,2/E:(2,3)(4,5)(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.3,11.3,14.3,15.3,16.3,17.3,18.2,22.1,23.1/rA:43O1O1NNNN2CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;;s7;s4s9;s1s3s9;s10;s10;s13;s14;s15s16;s2s5;s18;s19;s19;s6s20;s6s21;s7;s7;s8;s8;s9;s9;s3;s11;s11;s13;s14;s4;s15;s16;s5;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4657556 0.0729880 0.0675930 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= 15931 NPrTT= 81546 LenC2= 11956 LenP2D= 36640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.12D-03 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 250 250 250 250 250 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1027.49873194828 -1027.23723607014 0.261495878147 -1027.75195013077 -0.514714060629 -1027.84060266923 -0.088652538461 -1027.90234595170 -0.061743282470 -1027.90956299746 -0.007217045760 -1027.91090419474 -0.001341197280 -1027.91109963613 -0.000195441392 -1027.91112239336 -0.000022757234 -1027.91112241831 -0.000000024943 -1027.91111823641 0.000004181898 -1027.91112331401 -0.000005077602 -1027.91112326699 0.000000047017 -1027.91112338132 -0.000000114327 -1027.91112339095 -0.000000009625 -1027.91112339114 -0.000000000193 -1027.91112339123 -0.000000000090 -1027.91112339124 -0.000000000010 -1027.91112339 18 1.022867629917e+03 -5.739623469112e+03 2.016327139899e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679442089. IVT= 241564 IEndB= 241564 NGot= 4160749568 MDV= 3491258600 LenX= 3491258600 LenY= 3491185259 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= 36585 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 4160748864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679213363. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 4.11D+02 8.29D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 1.51D+02 2.51D+00. 129 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 6.24D-01 7.40D-02. 129 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 6.26D-04 4.44D-03. 87 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 1.17D-07 4.59D-05. 8 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 5.90D-12 2.81D-07. 2 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 1.12D-15 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 613 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.699 12.811 210.996 29.572 -34.296 154.931 439.157 24.926 420.700 76.269 -108.542 287.978 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2570.600S 2017-04-30T04:46:32.000+02:00 -18.74133 -18.73464 -14.06172 -14.03372 -14.03220 -14.00988 -10.01266 -10.00622 -9.94863 -9.94644 -9.94587 -9.94094 -9.93896 -9.93461 -9.92585 -9.92488 -9.92038 -9.91574 -9.91545 -9.91412 -9.91403 -9.91383 -9.91287 -0.96196 -0.94774 -0.90980 -0.87443 -0.84923 -0.78652 -0.78202 -0.74729 -0.72374 -0.70466 -0.69671 -0.68262 -0.66249 -0.61194 -0.59513 -0.58271 -0.57259 -0.55475 -0.54508 -0.53962 -0.52784 -0.52040 -0.48508 -0.46766 -0.46118 -0.45220 -0.44468 -0.43457 -0.42836 -0.41999 -0.41619 -0.40355 -0.39815 -0.39528 -0.39090 -0.38128 -0.38037 -0.37637 -0.36178 -0.35606 -0.35429 -0.34831 -0.34098 -0.33455 -0.33256 -0.32968 -0.32454 -0.30924 -0.30430 -0.30156 -0.26774 -0.25279 -0.23621 -0.23576 -0.23163 -0.21979 -0.21483 -0.21218 -0.20707 -0.19686 -0.09269 -0.06214 -0.04846 -0.04711 -0.02652 -0.00767 0.04077 0.04984 0.05272 0.07904 0.08009 0.08929 0.09454 0.09868 0.09946 0.10647 0.11131 0.11690 0.12301 0.13029 0.13197 0.13687 0.13898 0.14277 0.14334 0.14766 0.15105 0.15311 0.15439 0.16493 0.16992 0.17210 0.18190 0.18726 0.19312 0.19431 0.20422 0.20765 0.21501 0.22386 0.22810 0.23695 0.25008 0.25158 0.25813 0.26020 0.26669 0.27101 0.27908 0.27981 0.28140 0.28582 0.29236 0.29842 0.30787 0.31458 0.32066 0.32124 0.33188 0.33733 0.33860 0.34805 0.35208 0.35690 0.35993 0.36244 0.36424 0.36901 0.37482 0.38116 0.38965 0.39152 0.39437 0.39938 0.40380 0.40646 0.41287 0.41855 0.42072 0.42875 0.42986 0.43526 0.44339 0.44470 0.45895 0.47066 0.47531 0.48330 0.49645 0.50107 0.51658 0.52006 0.52428 0.54551 0.55339 0.57586 0.58199 0.59784 0.60444 0.60913 0.61107 0.61767 0.62433 0.62511 0.64562 0.65381 0.65580 0.66263 0.66490 0.69591 0.71557 0.72892 0.74083 0.74518 0.77786 0.78688 0.80142 0.81769 0.82363 0.84264 0.85256 0.86609 0.87684 0.88377 0.89180 0.90738 0.91908 0.92188 0.92651 0.93230 0.93953 0.95442 0.96572 0.98142 0.99278 1.01548 1.01836 1.02714 1.04295 1.04570 1.05686 1.09105 1.09947 1.11484 1.12845 1.13091 1.14828 1.15676 1.16154 1.17306 1.21423 1.22345 1.28230 1.29159 1.30358 1.32724 1.33817 1.34700 1.44738 1.47517 1.48928 1.49480 1.68242 1.68782 22.27812 22.30180 22.41839 22.49860 22.50215 22.50988 22.54474 22.55055 22.56712 22.58334 22.63036 22.63659 22.65341 22.65682 22.66476 22.70467 22.76703 31.42458 31.47359 31.49297 31.49796 41.55101 41.55561 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 42 43 O O 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 H H H H -0.280306 -0.230517 -0.373848 -0.236952 -0.404145 -0.003055 -0.546882 -0.369391 -0.535143 0.468971 -0.359309 0.243955 -0.427769 -0.400375 -0.226598 -0.223423 -0.239335 0.188872 0.291201 -0.291884 -0.314025 -0.322649 -0.327923 0.224700 0.216942 0.261660 0.224855 0.223352 0.240995 0.322475 0.234953 0.233808 0.247125 0.234102 0.276109 0.231695 0.227388 0.298507 0.231845 0.271114 0.229439 0.245958 0.243507 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N N N N C C C C C C C C C C C C C C C C C -0.280306 -0.230517 -0.051373 0.039156 -0.105638 -0.003055 -0.105239 0.117124 -0.070796 0.468971 0.109452 0.243955 -0.180644 -0.166273 0.005097 0.003965 -0.007490 0.188872 0.291201 -0.020770 -0.084586 -0.076691 -0.084415 0.00000 -1.48669795e+00 -5.41122539e-01 -4.30171607e-01 2.76698947e+02 1.28107423e+01 2.10996070e+02 2.95721708e+01 -3.42963921e+01 1.54931192e+02 -7.2809 -3.5149 -0.0010 -0.0008 -0.0006 0.3987 8.1161 15.9468 21.1065 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.2497 15.5559 20.7891 27.3646 28.1456 37.3002 51.5844 59.0689 81.4088 97.3740 127.1352 136.0116 138.5643 208.3041 214.8100 232.7287 270.3530 290.1801 344.6412 357.2613 365.2372 373.5019 399.8623 403.8684 432.3676 452.5319 491.6215 511.0220 558.7905 577.9015 594.5723 605.8925 617.6863 624.4773 659.3269 669.9255 698.2860 706.0573 707.8485 755.4507 756.5668 767.0143 804.4613 833.0566 837.6849 857.8924 864.9376 891.2210 912.5096 923.0936 958.0201 967.0346 975.4998 979.7641 985.4639 989.4772 997.6106 1005.3537 1017.6521 1028.2478 1042.3169 1059.5677 1068.5737 1083.9936 1088.9108 1092.8435 1105.0889 1167.1984 1173.2267 1183.6096 1188.1505 1204.8786 1211.4850 1220.8685 1226.2443 1245.3540 1262.6890 1278.3421 1298.9375 1307.7403 1314.6371 1324.1285 1328.8877 1354.6078 1366.2901 1381.2517 1397.9204 1431.1594 1439.8584 1447.1691 1460.6644 1460.7853 1466.4909 1483.3682 1492.7860 1495.8379 1519.2199 1546.8992 1580.5156 1591.3377 1612.3957 1616.1138 1627.4318 2931.2800 2978.0236 2988.8409 2996.4313 3041.6254 3059.3266 3063.8972 3077.7170 3114.7621 3118.5868 3126.5020 3133.7991 3139.4730 3145.8105 3149.8512 3164.0906 3173.0355 3405.1805 3426.5220 3537.6058 6.4357 5.0793 4.9331 5.9669 4.0623 6.6788 5.2548 3.2338 4.4552 2.4680 5.5044 3.8071 4.2055 5.4568 4.5380 5.5541 3.0169 4.3513 2.5638 3.4873 2.5570 5.9369 4.2764 2.8446 2.6777 2.7523 4.0370 4.3181 2.2796 2.2480 1.3375 1.4095 6.0242 2.5042 6.6908 5.1154 4.0676 2.3522 2.3328 2.8030 2.1603 2.5268 1.3738 2.2865 1.7249 1.2502 5.7297 1.2584 2.7401 1.5386 3.9074 1.6890 2.2754 1.4995 1.4530 5.9738 1.3148 2.9048 2.1874 2.0817 2.4972 2.5955 2.3786 1.8286 1.6645 2.5199 2.9790 1.5707 1.0780 1.2577 1.1180 2.3165 2.3807 1.3965 1.4209 1.4369 2.5659 1.1773 6.4043 1.4119 1.4026 1.5141 1.2687 1.3258 1.4925 7.3783 1.8452 1.2369 2.1537 1.0967 1.2811 1.5388 1.1171 2.2601 1.1214 1.8971 1.4491 7.3870 5.5768 5.9982 6.1388 6.2810 8.5532 1.0685 1.0630 1.0652 1.0606 1.0914 1.1008 1.0998 1.0994 1.0877 1.0871 1.0875 1.0905 1.0896 1.0957 1.0974 1.1015 1.0965 1.0764 1.0756 1.0776 0.0002 0.0007 0.0013 0.0026 0.0019 0.0055 0.0082 0.0066 0.0174 0.0138 0.0524 0.0415 0.0476 0.1395 0.1234 0.1772 0.1299 0.2159 0.1794 0.2622 0.2010 0.4880 0.4029 0.2734 0.2949 0.3321 0.5749 0.6644 0.4194 0.4423 0.2786 0.3049 1.3542 0.5754 1.7137 1.3526 1.1686 0.6909 0.6887 0.9425 0.7285 0.8758 0.5238 0.9349 0.7131 0.5421 2.5255 0.5889 1.3443 0.7724 2.1130 0.9306 1.2757 0.8481 0.8314 3.4460 0.7709 1.7298 1.3347 1.2968 1.5984 1.7168 1.6002 1.2660 1.1628 1.7732 2.1434 1.2608 0.8742 1.0381 0.9299 1.9814 2.0587 1.2264 1.2588 1.3130 2.4104 1.1335 6.3665 1.4226 1.4283 1.5641 1.3200 1.4334 1.6415 8.2937 2.1245 1.4927 2.6307 1.3532 1.6105 1.9346 1.4155 2.9301 1.4723 2.5010 1.9706 10.4145 8.2079 8.9494 9.4032 9.6655 13.3471 5.4091 5.5545 5.6062 5.6105 5.9490 6.0702 6.0827 6.1354 6.2172 6.2292 6.2631 6.3100 6.3275 6.3885 6.4152 6.4970 6.5045 7.3536 7.4405 7.9458 0.6643 1.1163 0.4552 1.7948 1.7032 4.2403 6.1776 1.3786 1.3087 3.0759 7.8841 10.2378 7.7604 3.2369 6.0733 2.1680 4.9352 4.2183 5.0238 15.8308 0.3181 3.6040 3.4535 0.0642 2.6812 30.8742 10.8569 6.2046 20.1346 12.8537 175.0670 84.4252 2.6073 10.1469 0.9659 27.8455 2.6878 59.7322 5.6370 8.7936 33.4102 20.3949 1.3969 6.2440 38.4078 0.3292 16.4999 3.3043 0.7196 3.6095 1.7714 2.1471 1.9634 1.0030 1.0471 0.1852 0.0927 1.6051 24.8255 2.2705 11.5687 28.8949 17.8341 2.4376 6.7538 18.5668 0.9705 53.9868 1.9352 5.4417 0.8054 21.1400 0.7310 0.9745 3.7092 98.5187 103.0962 5.6613 1.1087 67.6924 3.6490 2.8345 4.5520 7.1583 19.7530 0.5764 13.4598 44.6089 6.2760 16.9315 18.7101 16.3835 13.7031 45.9319 3.3447 297.6299 79.4780 30.0662 6.9629 1.2360 46.4534 184.0226 116.7061 33.1204 16.0445 35.9560 29.9565 6.5655 25.9774 37.6021 6.5046 8.0947 8.8868 8.6881 9.0345 25.0966 39.5984 18.6334 19.4321 5.7160 44.0827 1.8611 30.6896 8 8 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 1 1 1 1 -0.06 -0.09 -0.05 -0.10 -0.07 -0.04 -0.01 -0.06 -0.06 -0.01 -0.12 -0.02 -0.03 -0.06 0.00 -0.12 0.16 0.05 0.05 -0.01 -0.02 -0.02 -0.01 -0.04 -0.01 -0.13 -0.06 0.11 0.02 0.01 -0.02 -0.10 -0.03 -0.03 -0.09 -0.05 0.17 -0.03 0.01 0.11 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