Gaussian 09 GINC-KIMIK2030 CBGUSER 000251694 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 322.20699999999977 0 1 AuxInfo=1/0/N:25,24,22,20,21,16,18,19,12,15,9,23,14,7,10,11,8,13,17,6,5,4,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.1,22.1/rA:40OOOO1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s7;s6s9;s3s8;s7;s1s6;s13;s11;s12s15;s1s4s10;s14;s14;s18;s19;s20s21;s2s5;s3;s23;s9;s12;s15;s16;s18;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19311.inp" -scrdir="/scratch/" chk=000251694.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000251694 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 6 6 7 7 7 8 9 9 10 11 12 12 13 14 14 15 15 16 18 18 19 19 20 20 21 21 22 23 24 24 24 25 25 25 13 17 8 23 11 24 17 23 10 13 8 9 12 11 10 26 17 15 16 27 14 18 19 16 28 29 20 30 21 31 22 32 22 33 34 25 35 36 37 38 39 40 1.4176 1.4476 1.4018 1.3994 1.3696 1.4494 1.1883 1.2015 1.4384 1.3147 1.4098 1.4706 1.3987 1.4095 1.3399 1.1061 1.5043 1.4126 1.402 1.0892 1.4588 1.4062 1.4064 1.3892 1.09 1.0914 1.3965 1.0933 1.3955 1.0937 1.3991 1.0895 1.3998 1.0895 1.0902 1.4863 1.0927 1.0957 1.0974 1.1016 1.1043 1.1024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 8 11 10 8 8 9 2 2 7 7 7 10 6 6 9 3 3 8 7 7 16 1 1 6 13 13 18 11 11 16 12 12 15 1 1 4 14 14 20 14 14 21 18 18 22 19 19 22 20 20 21 2 2 5 3 3 3 35 35 36 23 23 23 38 38 39 1 2 3 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 17 23 24 13 9 12 12 7 11 11 10 26 26 9 17 17 8 15 15 16 27 27 6 14 14 18 19 19 16 28 28 15 29 29 4 10 10 20 30 30 21 31 31 22 32 32 22 33 33 21 34 34 5 25 25 35 36 37 36 37 37 38 39 40 39 40 40 106.7885 120.1216 118.882 107.8273 120.4726 119.3312 120.1684 120.6283 118.7453 120.367 124.7219 114.9893 120.2886 123.6816 107.4824 128.8332 128.495 111.9774 119.5224 120.2562 119.9267 119.8167 113.7927 115.5409 130.6664 119.6918 120.0048 120.3033 119.7149 118.6435 121.6415 120.8078 119.479 119.7126 117.9805 104.1091 137.9099 119.5462 119.8807 120.573 119.6345 119.6065 120.759 120.1661 119.7985 120.0353 120.1019 119.8611 120.0369 120.2478 119.8922 119.86 122.4296 107.198 130.3708 109.719 110.4355 101.531 111.6563 111.5048 111.5519 111.0097 110.4167 112.8768 106.9469 108.1558 107.1801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 13 13 23 23 8 8 24 24 11 11 11 13 13 10 10 9 9 12 12 8 8 12 12 8 8 9 9 2 2 7 7 7 7 26 26 6 6 9 9 3 3 8 8 7 7 27 27 1 1 6 6 13 13 19 19 13 13 18 18 11 11 28 28 14 14 30 30 14 14 31 31 18 18 32 32 19 19 33 33 2 2 2 5 5 5 1 1 1 1 2 2 2 2 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 13 13 17 17 8 8 23 23 11 11 24 24 24 10 10 13 13 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 10 10 10 10 17 17 17 17 15 15 15 15 16 16 16 16 14 14 14 14 18 18 18 18 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 25 25 6 14 4 10 7 11 5 25 8 15 35 36 37 9 17 1 14 2 11 2 11 10 26 10 26 16 27 16 27 3 15 3 15 6 17 6 17 1 4 1 4 16 28 16 28 15 29 15 29 18 19 18 19 20 30 20 30 21 31 21 31 12 29 12 29 22 32 22 32 22 33 22 33 21 34 21 34 20 34 20 34 38 39 40 38 39 40 0.101 -179.9017 179.6817 -0.0992 68.6288 -117.2006 0.2548 -179.3287 0.1341 179.2867 67.9888 -55.5091 -173.9405 179.4205 -0.0142 -0.0534 179.9498 -7.9598 177.9642 173.9558 -0.1202 113.2773 -66.9254 -68.6543 111.143 0.2685 -179.5156 -177.8219 2.394 4.8571 -174.2399 179.0435 -0.0535 -179.9091 -0.6013 0.3037 179.6115 0.0715 -179.6399 -179.3246 0.964 -179.1579 0.704 0.08 179.9418 -0.2453 -179.978 179.539 -0.1937 178.4017 -1.5372 -1.6015 178.4596 -179.9842 -0.0417 -0.0455 179.897 179.989 0.0308 0.0505 -179.9077 0.0683 179.8004 -179.7893 -0.0572 0.0163 179.9629 -179.9257 0.0209 -0.0263 -179.9887 179.9314 -0.0309 0.0076 179.9748 -179.9388 0.0283 -0.0026 -179.9697 179.9597 -0.0075 -122.5826 118.9844 -0.9588 57.8789 -60.5541 179.5027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 240 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 40 40 40 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= 16290 NPrTT= 84825 LenC2= 13152 LenP2D= 41035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.74D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00522 0.00974 0.01113 0.01260 0.01305 0.01538 0.01707 0.01800 0.01910 0.01950 0.01960 0.02021 0.02030 0.02065 0.02071 0.02080 0.02096 0.02103 0.02110 0.02118 0.02120 0.02125 0.02157 0.02268 0.02357 0.02404 0.02575 0.02788 0.02836 0.03542 0.04390 0.04730 0.07203 0.07421 0.10056 0.10711 0.15029 0.15367 0.15735 0.15980 0.16000 0.16000 0.16001 0.16002 0.16005 0.16011 0.16030 0.16068 0.16382 0.16406 0.16652 0.21693 0.22000 0.22014 0.22111 0.23007 0.23481 0.23575 0.24347 0.24620 0.24749 0.24911 0.25006 0.25105 0.25162 0.25300 0.26616 0.27238 0.29732 0.31338 0.32854 0.33225 0.33421 0.33519 0.33952 0.34034 0.34287 0.34378 0.34429 0.34575 0.34642 0.34686 0.34812 0.34836 0.34867 0.34893 0.35012 0.36261 0.36862 0.37735 0.38844 0.39464 0.40328 0.41230 0.41676 0.41765 0.42171 0.43326 0.44757 0.44950 0.45462 0.45632 0.45841 0.46193 0.46463 0.47819 0.51343 0.54459 0.59998 0.67013 0.78011 0.94628 1.07758 RFO step: Lambda=-7.36097996D-08. 1 2 0.00102524 0.00000041 0.00000032 0.00000016 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 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 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 2.70545 2.75355 2.71124 2.70650 2.64210 2.78467 2.34883 2.34598 2.69548 2.50141 2.72012 2.74716 2.69771 2.67508 2.61952 2.07254 2.82366 2.68360 2.65973 2.06367 2.75459 2.68939 2.68753 2.65937 2.06777 2.06823 2.65972 2.06856 2.66399 2.06769 2.67809 2.06976 2.67402 2.06956 2.07041 2.85175 2.08856 2.08464 2.07983 2.07715 2.08797 2.08456 1.84110 2.08324 2.11638 1.86792 2.05318 2.06264 2.16676 2.07289 2.08687 2.12005 2.33063 2.01080 1.94168 2.07682 1.89822 2.30812 2.22074 1.99147 2.06976 2.09859 2.08411 2.10048 1.99551 2.04708 2.24059 2.08287 2.10740 2.09291 2.10705 2.04887 2.12723 2.10797 2.08900 2.08620 2.10214 1.82197 2.35903 2.09201 2.07344 2.11773 2.09084 2.08239 2.10995 2.09789 2.09152 2.09377 2.09851 2.09015 2.09453 2.09421 2.09429 2.09469 2.14561 1.90551 2.23207 1.93737 1.93990 1.82228 1.92999 1.91450 1.91695 1.91726 1.91466 1.92909 1.90720 1.92599 1.86898 -0.00254 3.14135 -3.12663 0.00746 1.43335 -1.79514 0.12578 -3.01731 0.53734 -2.65829 0.80090 -1.35496 2.86249 -3.12537 0.00871 -0.00391 3.13507 -0.04830 -3.10127 3.05754 0.00457 -3.06718 0.08896 0.11249 -3.01456 -0.02079 3.12603 3.08253 -0.05383 0.04846 -3.03696 3.10074 0.01532 3.13907 0.00709 -0.01664 3.13456 -0.01003 3.12239 3.12269 -0.02808 -3.11211 0.03874 -0.01950 3.13135 0.01707 -3.13188 -3.12980 0.00443 3.13627 -0.00499 -0.00265 3.13927 -3.14104 -0.00045 0.00023 3.14082 3.14105 -0.00036 -0.00021 3.14157 0.00354 -3.13070 3.13545 0.00121 -0.00023 3.14088 -3.14080 0.00032 0.00020 -3.14143 -3.14158 -0.00003 0.00022 3.14144 -3.14089 0.00032 -0.00021 -3.14142 3.14143 0.00021 -2.99546 1.19097 -0.86606 0.14455 -1.95221 2.27395 0.00003 -0.00005 0.00002 -0.00007 -0.00001 0.00002 0.00000 0.00004 0.00002 -0.00004 0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 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-0.00001 0.00006 -0.00006 -0.00012 -0.00003 0.00014 0.00021 -0.00013 -0.00007 -0.00002 0.00007 -0.00005 -0.00003 -0.00007 0.00011 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00002 0.00004 -0.00005 0.00001 0.00006 0.00002 -0.00007 0.00000 0.00005 -0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00008 0.00018 -0.00026 -0.00020 0.00008 -0.00009 0.00012 0.00007 0.00002 -0.00013 0.00001 0.00038 -0.00027 0.00002 0.00000 0.00001 0.00010 -0.00037 -0.00026 0.00047 0.00084 -0.00045 -0.00016 -0.00071 -0.00043 0.00018 0.00012 0.00011 -0.00025 -0.00042 0.00025 0.00015 0.00026 -0.00012 0.00049 0.00011 -0.00086 -0.00037 -0.00110 -0.00062 0.00000 0.00003 0.00024 0.00028 -0.00028 -0.00057 0.00010 -0.00019 0.00001 0.00023 -0.00046 -0.00024 0.00042 0.00055 0.00022 0.00035 -0.00011 -0.00013 0.00016 0.00013 -0.00003 -0.00018 -0.00007 -0.00021 -0.00026 -0.00024 -0.00016 -0.00013 0.00003 0.00000 0.00001 -0.00002 -0.00005 0.00002 -0.00002 0.00004 -0.00005 0.00009 -0.00002 0.00012 0.00000 -0.00003 0.00003 0.00000 0.00003 0.00001 -0.00003 -0.00005 0.00001 0.00002 0.00004 0.00005 -0.00003 -0.00004 -0.00001 -0.00002 0.00007 0.00047 0.00025 0.00038 0.00079 0.00056 2.70555 2.75341 2.71134 2.70626 2.64204 2.78469 2.34881 2.34604 2.69553 2.50133 2.72020 2.74708 2.69771 2.67505 2.61953 2.07251 2.82369 2.68369 2.65974 2.06365 2.75460 2.68938 2.68753 2.65934 2.06776 2.06823 2.65976 2.06856 2.66399 2.06769 2.67809 2.06976 2.67403 2.06956 2.07041 2.85171 2.08857 2.08462 2.07982 2.07717 2.08803 2.08451 1.84113 2.08315 2.11657 1.86794 2.05311 2.06262 2.16686 2.07283 2.08689 2.12011 2.33062 2.01086 1.94162 2.07670 1.89819 2.30826 2.22095 1.99134 2.06970 2.09857 2.08417 2.10043 1.99548 2.04701 2.24069 2.08287 2.10740 2.09291 2.10707 2.04883 2.12725 2.10801 2.08895 2.08621 2.10220 1.82199 2.35896 2.09202 2.07349 2.11768 2.09084 2.08240 2.10994 2.09788 2.09150 2.09380 2.09851 2.09014 2.09453 2.09420 2.09431 2.09468 2.14568 1.90569 2.23182 1.93717 1.93998 1.82219 1.93011 1.91457 1.91697 1.91713 1.91467 1.92946 1.90693 1.92601 1.86897 -0.00252 3.14145 -3.12700 0.00720 1.43382 -1.79430 0.12533 -3.01746 0.53663 -2.65872 0.80108 -1.35484 2.86260 -3.12562 0.00829 -0.00366 3.13523 -0.04804 -3.10139 3.05803 0.00468 -3.06804 0.08858 0.11139 -3.01518 -0.02079 3.12607 3.08277 -0.05355 0.04818 -3.03753 3.10084 0.01513 3.13909 0.00732 -0.01709 3.13433 -0.00961 3.12293 3.12290 -0.02773 -3.11221 0.03861 -0.01934 3.13148 0.01704 -3.13206 -3.12987 0.00422 3.13601 -0.00523 -0.00281 3.13914 -3.14100 -0.00044 0.00024 3.14080 3.14100 -0.00034 -0.00024 -3.14158 0.00349 -3.13061 3.13543 0.00133 -0.00023 3.14085 -3.14077 0.00032 0.00024 -3.14142 3.14157 -0.00008 0.00023 3.14146 -3.14086 0.00037 -0.00023 -3.14146 3.14142 0.00019 -2.99539 1.19144 -0.86581 0.14493 -1.95142 2.27451 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000014 0.004387 0.001025 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.094769e-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 1 1 2 2 3 3 4 5 6 6 7 7 7 8 9 9 10 11 12 12 13 14 14 15 15 16 18 18 19 19 20 20 21 21 22 23 24 24 24 25 25 25 13 17 8 23 11 24 17 23 10 13 8 9 12 11 10 26 17 15 16 27 14 18 19 16 28 29 20 30 21 31 22 32 22 33 34 25 35 36 37 38 39 40 1.4317 1.4571 1.4347 1.4322 1.3981 1.4736 1.2429 1.2414 1.4264 1.3237 1.4394 1.4537 1.4276 1.4156 1.3862 1.0967 1.4942 1.4201 1.4075 1.092 1.4577 1.4232 1.4222 1.4073 1.0942 1.0945 1.4075 1.0946 1.4097 1.0942 1.4172 1.0953 1.415 1.0952 1.0956 1.5091 1.1052 1.1031 1.1006 1.0992 1.1049 1.1031 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 8 11 10 8 8 9 2 2 7 7 7 10 6 6 9 3 3 8 7 7 16 1 1 6 13 13 18 11 11 16 12 12 15 1 1 4 14 14 20 14 14 21 18 18 22 19 19 22 20 20 21 2 2 5 3 3 3 35 35 36 23 23 23 38 38 39 1 2 3 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 17 23 24 13 9 12 12 7 11 11 10 26 26 9 17 17 8 15 15 16 27 27 6 14 14 18 19 19 16 28 28 15 29 29 4 10 10 20 30 30 21 31 31 22 32 32 22 33 33 21 34 34 5 25 25 35 36 37 36 37 37 38 39 40 39 40 40 105.4873 119.361 121.2594 107.0238 117.6387 118.1807 124.146 118.7676 119.5688 121.4702 133.5353 115.2103 111.2502 118.9929 108.7597 132.2456 127.2392 114.1029 118.5887 120.2402 119.4104 120.3487 114.3345 117.2893 128.3761 119.3399 120.7451 119.9149 120.7253 117.3913 121.8812 120.7777 119.6906 119.5303 120.444 104.3914 135.1627 119.8636 118.7993 121.3371 119.7965 119.3122 120.8913 120.2002 119.8354 119.9644 120.2357 119.7566 120.0078 119.9892 119.9938 120.017 122.9342 109.1774 127.8883 111.0032 111.1481 104.4089 110.5805 109.693 109.8332 109.8509 109.7021 110.5284 109.2743 110.3511 107.0844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 13 13 23 23 8 8 24 24 11 11 11 13 13 10 10 9 9 12 12 8 8 12 12 8 8 9 9 2 2 7 7 7 7 26 26 6 6 9 9 3 3 8 8 7 7 27 27 1 1 6 6 13 13 19 19 13 13 18 18 11 11 28 28 14 14 30 30 14 14 31 31 18 18 32 32 19 19 33 33 2 2 2 5 5 1 1 1 1 2 2 2 2 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 13 13 17 17 8 8 23 23 11 11 24 24 24 10 10 13 13 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 10 10 10 10 17 17 17 17 15 15 15 15 16 16 16 16 14 14 14 14 18 18 18 18 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 25 6 14 4 10 7 11 5 25 8 15 35 36 37 9 17 1 14 2 11 2 11 10 26 10 26 16 27 16 27 3 15 3 15 6 17 6 17 1 4 1 4 16 28 16 28 15 29 15 29 18 19 18 19 20 30 20 30 21 31 21 31 12 29 12 29 22 32 22 32 22 33 22 33 21 34 21 34 20 34 20 34 38 39 40 38 39 -0.1455 179.9861 -179.1428 0.4273 82.125 -102.8538 7.2066 -172.8788 30.7873 -152.3088 45.8881 -77.6333 164.0084 -179.0706 0.4991 -0.2243 179.6265 -2.7674 -177.6899 175.1843 0.2617 -175.7364 5.0968 6.4453 -172.7215 -1.1914 179.1084 176.616 -3.0842 2.7765 -174.0048 177.6592 0.8779 179.8557 0.4061 -0.9531 179.5973 -0.5748 178.8996 178.9168 -1.6088 -178.3105 2.2198 -1.1174 179.413 0.9781 -179.4436 -179.3245 0.2537 179.6952 -0.2859 -0.1518 179.8671 -179.9681 -0.0255 0.0132 179.9558 179.9688 -0.0205 -0.0122 -180.0015 0.2029 -179.3761 179.6483 0.0694 -0.0134 179.9593 -179.9545 0.0183 0.0115 -179.9908 180.0006 -0.0017 0.0127 179.9912 -179.96 0.0185 -0.0118 -179.9903 179.9906 0.0121 -171.627 68.2374 -49.6215 8.2821 -111.8535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 322.20699999999977 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4.885912 3.275021 2.474818 3.283401 4.465777 3.434818 4.588510 6.150320 7.241476 4.699690 5.159340 5.779372 7.218116 8.545504 8.492807 9.643294 9.624230 0.000000 9.067455 2.895563 1.473583 8.020673 3.559212 7.614584 4.505771 3.087836 5.417616 6.790446 2.502888 5.244325 8.839735 10.100383 3.698839 4.914557 7.836007 10.244089 11.330441 11.571574 12.541266 12.655076 3.251800 0.000000 7.393285 2.397614 4.833180 7.458917 2.473772 5.295778 4.511193 3.749207 4.211171 5.242976 4.698141 5.901258 6.585638 7.465671 6.037671 6.534245 6.680836 7.153438 8.849164 8.306410 9.800178 9.564188 1.509081 4.035554 0.000000 4.325932 2.328253 5.013620 4.338302 3.169633 2.485380 2.162037 2.605957 1.096741 2.055818 4.018563 3.480884 3.770333 4.970986 4.829468 4.615709 3.507711 5.168196 6.245120 6.542788 7.420957 7.552002 2.641316 5.172228 3.278130 0.000000 4.082706 4.649512 5.335400 2.046136 5.274577 4.376452 2.182112 3.452132 2.791793 2.961937 3.945063 1.092045 4.817703 6.253138 3.436218 2.174101 2.644877 7.216701 6.914493 8.571817 8.321989 9.062806 5.376229 6.319186 6.635721 3.861672 0.000000 8.270636 4.612876 2.513388 6.393027 5.498131 7.774129 3.940634 3.415951 5.390968 6.467208 2.154943 3.448464 8.659105 10.107636 1.094217 2.191878 6.818912 10.752665 11.016279 12.160067 12.394784 12.921764 5.530224 3.902561 6.833553 5.893461 4.354067 0.000000 6.570860 5.342373 4.532011 4.386762 6.080055 6.737913 3.448355 3.911221 4.708643 5.315954 3.444276 2.169054 7.301137 8.745151 2.167155 1.094461 5.143223 9.656249 9.408382 11.030425 10.817022 11.560544 6.234180 5.835780 7.623049 5.592052 2.501357 2.524746 0.000000 4.103731 6.586162 9.448387 6.060644 6.685610 2.652897 6.308395 7.056235 4.855571 4.077075 8.466814 7.238866 2.682878 2.173611 9.145409 8.605566 4.825293 1.094633 3.446578 2.186707 3.926891 3.449460 6.355566 9.417233 6.163814 4.456810 7.027676 10.235200 9.375118 0.000000 2.464450 8.731630 10.956686 4.565263 8.759084 4.042944 7.158881 8.462441 6.029053 4.645947 9.647827 7.279998 2.719492 2.177946 9.699587 8.617758 3.908794 3.449906 1.094174 3.927368 2.183663 3.446164 8.797784 11.409549 9.270043 6.451963 6.480481 10.727461 8.929970 4.341176 0.000000 5.892895 9.050843 11.948213 8.128416 9.019833 5.057767 8.813802 9.575186 7.360161 6.473370 10.987039 9.680082 4.655767 3.442697 11.656219 11.065730 6.952623 2.171281 3.928546 1.095272 3.444596 2.181412 8.726429 11.850382 8.352646 6.973795 9.367599 12.747743 11.783804 2.521708 5.022639 0.000000 4.887588 10.711646 13.170083 7.076072 10.646203 5.903760 9.436932 10.650568 8.178355 6.841534 11.917086 9.705175 4.672604 3.442288 12.090906 11.069335 6.344283 3.927628 2.172371 3.445133 1.095163 2.179848 10.636295 13.485699 10.849500 8.388148 8.957799 13.141094 11.426143 5.022049 2.515057 4.349443 0.000000 6.181276 10.842311 13.593232 8.524812 10.753609 6.282015 10.111993 11.110677 8.705223 7.546805 12.482262 10.701487 5.382198 3.924618 12.924946 12.107720 7.534516 3.439897 3.440800 2.182012 2.180321 1.095615 10.605929 13.673371 10.469470 8.593523 10.153849 14.013202 12.652548 4.356106 4.351969 2.511935 2.510827 0.000000 8.761968 2.894709 2.135515 7.781994 2.773292 7.330509 4.396007 3.091845 5.220552 6.537825 2.740714 5.175214 8.527681 9.764987 3.898102 4.968756 7.570400 9.911762 10.979268 11.225289 12.176036 12.291840 2.805677 1.105220 3.744795 4.985319 6.199667 4.208834 5.898960 9.104775 11.062629 11.511261 13.112373 13.303009 0.000000 8.972935 2.516871 2.135725 8.155829 3.594806 7.318668 4.580793 3.157046 5.272972 6.647780 2.950445 5.525914 8.597034 9.786558 4.289222 5.399431 7.828371 9.806388 11.076413 11.098191 12.231917 12.246125 2.931949 1.103144 3.365454 4.836765 6.573814 4.632592 6.390669 8.917710 11.244619 11.302662 13.214572 13.238233 1.815380 0.000000 10.142294 3.980338 2.046927 9.013298 4.515881 8.715025 5.534805 4.130302 6.504157 7.876357 3.336128 6.154645 9.937833 11.200822 4.323249 5.646765 8.887407 11.334207 12.428804 12.654435 13.641244 13.748819 4.277643 1.100598 4.926079 6.270170 7.239622 4.261374 6.469033 10.494716 12.497428 12.912277 14.584524 14.762992 1.803506 1.803358 0.000000 7.910746 3.346909 5.551502 8.092646 2.649278 5.826254 5.315226 4.596654 4.965413 5.885065 5.485466 6.673176 7.052591 7.825825 6.805126 7.305835 7.288596 7.424307 9.193175 8.491201 10.069496 9.760906 2.147572 4.584816 1.099181 4.064997 7.373407 7.568117 8.377941 6.436030 9.661236 8.465813 11.117643 10.618381 4.101245 4.022179 5.373534 0.000000 6.802204 2.720421 5.499434 7.144204 3.129111 4.582901 4.517024 4.031912 3.902803 4.756663 5.174157 5.944300 5.862362 6.640285 6.441883 6.757969 6.241805 6.231811 8.049089 7.356523 8.943309 8.644418 2.149975 4.899732 1.104904 2.842659 6.554269 7.326512 7.836132 5.208634 8.542107 7.372710 10.010330 9.533389 4.695052 4.171715 5.840761 1.797441 0.000000 8.211319 2.585777 4.594564 8.155931 3.225315 6.111425 4.978750 3.997487 4.863853 5.993841 4.727782 6.330765 7.425188 8.322570 6.130675 6.803408 7.432970 7.987524 9.717881 9.127611 10.669994 10.410658 2.159087 3.681877 1.103099 3.951012 7.155821 6.820217 7.895118 6.972390 10.135829 9.131852 11.726870 11.306036 3.648705 2.800876 4.448278 1.807866 1.775886 0.000000 0.4613261 0.0978051 0.0826977 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= 263 263 263 263 263 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 16290 NPrTT= 84825 LenC2= 12970 LenP2D= 40303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.40D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 262 263 263 263 264 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1161.91992892960 -1162.04864185965 -0.128712930048 -1162.16049850843 -0.111856648780 -1161.50192668638 0.658571822049 -1162.32670087039 -0.824774184015 -1162.37445375053 -0.047752880136 -1162.37837983379 -0.003926083265 -1162.37880030646 -0.000420472668 -1162.37886764474 -0.000067338281 -1162.37887833540 -0.000010690654 -1162.37894983983 -0.000071504429 -1162.37894895091 0.000000888912 -1162.37895029458 -0.000001343671 -1162.37895037955 -0.000000084969 -1162.37895041382 -0.000000034268 -1162.37895041525 -0.000000001425 -1162.37895041552 -0.000000000273 -1162.37895041556 -0.000000000038 -1162.37895041553 0.000000000023 -1162.37895042 19 1.158196958398e+03 -6.788804062871e+03 2.430988649379e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188540. IVT= 257190 IEndB= 257190 NGot= 939524096 MDV= 165429437 LenX= 165429437 LenY= 165350596 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.47614093e-01 -1.22148921e+00 5.36296618e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013535402 0.002499600 0.004090402 -0.006663210 0.002268674 0.014317253 0.006698550 -0.000114962 0.004011105 0.048812420 0.058327081 0.027612314 0.003226512 -0.013726218 -0.067528914 0.006032193 -0.010875579 -0.009017088 -0.002052629 -0.000179106 -0.000090893 0.006591522 0.010688612 -0.006088344 0.022968418 -0.014456742 -0.010779767 -0.038210306 0.002355247 0.005303729 0.000753481 0.014578996 -0.007617706 -0.003787189 0.007952249 -0.004886449 0.001763052 0.004594837 0.002402025 0.014857710 -0.000989755 -0.002851671 0.000157091 0.000182795 -0.001110670 -0.000292814 0.010472934 -0.006928758 -0.032141859 -0.047194221 -0.022783371 0.003858854 -0.008823954 -0.006265844 0.003009260 0.010729987 0.006325373 -0.000577632 -0.008986666 -0.005741157 -0.005422232 0.006430913 0.005133059 -0.012388105 -0.001366809 0.001294376 -0.003178644 0.006393855 0.055968088 0.012194935 0.003032582 0.010879390 -0.005747217 -0.017626378 0.013006140 -0.005922628 0.002990864 0.004722185 -0.002801520 0.000146554 -0.001853871 0.002305883 -0.000293151 0.001469591 0.000355488 0.002197678 -0.001012519 0.001924316 0.000448572 -0.000070636 0.000459657 -0.000243202 -0.000238141 -0.001445106 -0.003096258 -0.001790130 -0.002276079 0.002301746 0.001911946 -0.003751513 -0.000757848 0.000144732 0.000887686 -0.008791589 -0.000752912 0.000286314 -0.003690170 0.003817256 0.001039763 -0.007328769 0.003636032 0.000962737 -0.001663302 -0.002622724 0.000075006 -0.000719996 -0.002463852 0.000973241 0.002330899 -0.003549579 0.067528914 0.014191359 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1162.40758327295 -1162.40761300566 -0.000029732711 -1162.40761288436 0.000000121307 -1162.40761309464 -0.000000210280 -1162.40761313950 -0.000000044865 -1162.40761314826 -0.000000008762 -1162.40761314880 -0.000000000534 -1162.40761314887 -0.000000000075 -1162.40761314890 -0.000000000028 -1162.40761315 9 1.156966971957e+03 -6.700614426823e+03 2.387546756037e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188540. IVT= 257190 IEndB= 257190 NGot= 939524096 MDV= 165429437 LenX= 165429437 LenY= 165350596 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= 39340 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.830582 -18.828752 -18.802144 -18.788303 -18.782582 -14.016577 -10.056620 -10.044786 -10.008947 -9.986612 -9.985619 -9.967939 -9.955917 -9.945921 -9.945474 -9.939454 -9.928490 -9.924337 -9.923875 -9.922345 -9.922313 -9.921254 -9.920768 -9.920678 -9.914336 -1.037548 -1.033051 -0.978162 -0.971385 -0.960945 -0.864954 -0.800500 -0.795823 -0.745922 -0.723705 -0.717993 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3.192631 2.610847 2.494392 2.502376 2.160056 2.154240 2.168422 2.258826 2.365436 2.673222 2.529723 2.241196 2.705417 2.529155 2.329192 2.580174 2.351140 2.575967 2.723618 2.607603 2.481568 2.684455 2.717624 2.767466 2.677594 2.761655 2.748033 2.804264 2.771912 2.934790 2.842319 2.789625 2.867689 2.902682 2.830130 2.842581 2.911039 2.836720 2.709209 2.826640 3.021822 2.713615 2.691097 2.773715 2.822951 2.867394 2.839082 2.700258 2.891621 2.857770 2.816508 2.686371 3.029598 3.036012 2.817601 2.734059 2.888037 2.789187 2.963897 3.027252 3.027929 3.876457 3.096111 5.216190 5.361367 5.432237 5.175626 5.251661 57.409833 57.409392 57.404969 57.409779 57.408629 57.390865 57.392469 57.405352 57.405368 57.400438 57.398672 57.396293 57.397040 57.396826 57.394537 57.401364 57.397521 57.381609 57.381840 80.068371 105.842728 105.842357 105.844714 105.841370 105.841081 1.156966971957D+03 PT14587.700S Thu Feb 8 20:14:21 2018 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 O O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.282615 -0.299784 -0.249501 -0.110976 -0.177364 -0.074067 0.288046 0.077790 -0.366272 0.085735 0.200273 -0.388267 0.099153 0.299256 -0.357235 -0.203437 0.098143 -0.380445 -0.333924 -0.223908 -0.230661 -0.228962 0.260922 -0.511897 -0.777981 0.304941 0.251361 0.261915 0.234286 0.272249 0.278541 0.237638 0.238103 0.237660 0.218791 0.244295 0.234107 0.249271 0.259377 0.265442 0.00000 -14.01658 -10.05662 -10.04479 -10.00895 -9.98661 -9.98562 -9.96794 -9.95592 -9.94592 -9.94547 -9.93945 -9.92849 -9.92434 -9.92387 -9.92234 -9.92231 -9.92125 -9.92077 -9.92068 -9.91434 -1.03755 -1.03305 -0.97816 -0.97139 -0.96094 -0.86495 -0.80050 -0.79582 -0.74592 -0.72371 -0.71799 -0.69286 -0.69025 -0.67977 -0.64620 -0.63004 -0.59253 -0.58465 -0.57256 -0.55913 -0.53894 -0.52822 -0.51252 -0.48951 -0.47622 -0.46225 -0.45969 -0.44398 -0.43909 -0.43370 -0.42692 -0.42542 -0.41952 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 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 1.13248 0.85912 0.96034 0.91212 1.08072 1.10089 1.21284 0.27204 0.29500 0.44545 1.13237 0.85931 0.94414 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0.21624 0.51529 0.25189 0.51520 0.25068 0.51523 0.25059 0.51205 0.24733 0.51363 0.25636 0.51311 0.24846 0.50450 0.24185 0.50067 0.23922 0.50279 0.24716 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 O O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.270996 -0.304396 -0.274733 -0.197582 -0.183566 -0.104523 0.394378 0.090298 -0.279138 0.038567 0.194283 -0.393659 0.099419 0.296902 -0.340918 -0.247015 0.126663 -0.368658 -0.335954 -0.220945 -0.225410 -0.228085 0.224896 -0.516675 -0.741263 0.245262 0.307957 0.261239 0.239333 0.268188 0.272134 0.232820 0.234115 0.234185 0.240622 0.230005 0.238438 0.253657 0.260106 0.250051 0.00000 -4.76026714e-03 -1.60534153e+00 8.60935869e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0121 -4.0804 2.1883 4.6301 -110.6076 -134.6369 -152.2251 -0.1182 2.8612 -7.1099 21.8823 -2.1470 -19.7352 -0.1182 2.8612 -7.1099 -114.8884 -129.8979 -25.1820 53.6054 -71.6919 -21.1162 1.2381 -28.8502 22.8525 -14.6904 -11233.4878 -2589.4966 -491.3741 -63.0115 -326.2222 102.6446 199.8159 -429.3302 231.8703 -2310.9955 -2451.3429 -551.6969 -123.5133 -139.2499 -16.4470 0 -1162.4076131 8.331E-9 2.427E-5 16.2689462,-1.5962708,-14.6726753,-0.0879147,2.1271954,-5.2860009 C01 [X(C19H15N1O5)] -0.0047603 -1.6053415 0.8609359 @ 0.000058562 0.000035649 0.000006888 -0.000038312 -0.000072196 -0.000045968 -0.000012618 0.000022949 -0.000034780 -0.000003840 -0.000002041 -0.000000834 -0.000006445 -0.000018011 -0.000041887 -0.000030139 0.000003622 -0.000029524 -0.000051674 0.000025285 0.000015155 0.000023781 0.000021842 0.000002532 0.000026182 -0.000043541 -0.000018624 0.000016613 0.000052340 0.000035121 0.000004516 -0.000048434 0.000035387 0.000001251 0.000003585 -0.000022169 0.000026948 -0.000065367 0.000032555 -0.000007627 0.000004920 0.000001604 0.000002804 0.000029898 -0.000022421 0.000006317 -0.000005250 0.000012715 -0.000072427 -0.000011545 -0.000029555 0.000017832 0.000009122 -0.000000113 0.000001951 0.000004566 0.000005193 -0.000014495 -0.000005985 0.000003590 -0.000001453 0.000003472 -0.000002140 -0.000000875 -0.000008524 0.000004844 0.000027731 0.000066159 0.000089812 0.000012300 -0.000037189 0.000032494 0.000032870 0.000039077 -0.000002727 -0.000002606 0.000013641 0.000000414 0.000014758 0.000002238 0.000005944 -0.000001492 -0.000003168 -0.000000849 -0.000004748 -0.000000513 -0.000009449 -0.000002912 -0.000003671 0.000001508 -0.000002027 -0.000000871 0.000001459 0.000003169 -0.000001247 0.000001631 -0.000001253 -0.000000411 0.000003226 -0.000001200 0.000001936 0.000003376 -0.000006771 0.000014156 -0.000012875 0.000010868 0.000001912 -0.000007196 -0.000000984 0.000006747 -0.000002205 -0.000005779 -0.000002762 -0.000007273 -0.000009590 -0.000012358 0.000000997 -0.000009186 -0.000020032 -0.000005857 322.20699999999977 AuxInfo=1/0/N:25,24,22,20,21,16,18,19,12,15,9,23,14,7,10,11,8,13,17,6,5,4,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.1,22.1/rA:40OOOO1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s7;s6s9;s3s8;s7;s1s6;s13;s11;s12s15;s1s4s10;s14;s14;s18;s19;s20s21;s2s5;s3;s23;s9;s12;s15;s16;s18;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000251694 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C19H15NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.20699999999977 0 1 AuxInfo=1/0/N:25,24,22,20,21,16,18,19,12,15,9,23,14,7,10,11,8,13,17,6,5,4,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.1,22.1/rA:40OOOO1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s7;s6s9;s3s8;s7;s1s6;s13;s11;s12s15;s1s4s10;s14;s14;s18;s19;s20s21;s2s5;s3;s23;s9;s12;s15;s16;s18;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20783.inp" -scrdir="/scratch/" chk=000251694-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 000251694 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000116 0.000039 0.156655 0.027346 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.166968e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1993.6930493474 280 660 280 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 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 0 322.20699999999977 AuxInfo=1/0/N:25,24,22,20,21,16,18,19,12,15,9,23,14,7,10,11,8,13,17,6,5,4,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.1,22.1/rA:40OOOO1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s7;s6s9;s3s8;s7;s1s6;s13;s11;s12s15;s1s4s10;s14;s14;s18;s19;s20s21;s2s5;s3;s23;s9;s12;s15;s16;s18;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.488365 0.000000 8.533931 2.973266 0.000000 2.345952 5.909019 7.204481 0.000000 6.665397 2.350693 4.064139 6.235498 0.000000 2.315943 4.810369 7.361638 3.604521 5.104755 0.000000 4.722327 2.473491 3.815221 3.578252 3.423901 3.844027 0.000000 6.066999 1.434729 2.520732 5.011102 2.821995 4.853167 1.439423 0.000000 3.703496 2.805114 4.994809 3.311051 3.536468 2.423392 1.453735 2.475222 0.000000 2.331989 4.157736 6.339057 2.532112 4.588580 1.426384 2.609778 3.828216 1.386188 0.000000 7.205023 2.463088 1.398140 5.807987 3.623074 6.205612 2.490654 1.415592 3.789750 5.077798 0.000000 4.826268 3.765887 4.244147 3.041058 4.545587 4.622697 1.427568 2.459824 2.545790 3.217027 2.853077 0.000000 1.431662 6.081800 8.504189 3.479266 6.252272 1.323691 4.820610 5.983692 3.510002 2.211850 7.276026 5.319664 0.000000 2.467395 7.292937 9.856407 4.768435 7.362133 2.504533 6.241030 7.340661 4.881022 3.644953 8.668486 6.777152 1.457664 0.000000 7.236869 3.750292 2.364981 5.461162 4.699436 6.680606 2.846723 2.438133 4.297871 5.380887 1.420099 2.447135 7.578784 9.024093 0.000000 6.182742 4.248254 3.677395 4.212198 5.076115 6.011237 2.458198 2.816794 3.816202 4.616820 2.457486 1.407467 6.726115 8.183431 1.407277 0.000000 1.457118 5.418826 7.198449 1.242949 5.728952 2.374476 3.392511 4.795314 2.634250 1.494219 5.840159 3.372612 2.299333 3.671987 5.793801 4.726240 0.000000 3.770774 7.403468 10.178481 5.963790 7.451954 2.983684 6.815823 7.719356 5.374816 4.365391 9.109862 7.581469 2.486594 1.423166 9.658713 8.979831 4.781630 0.000000 2.841549 8.566213 10.997989 5.147111 8.580541 3.761189 7.271728 8.478547 6.006206 4.671375 9.748288 7.598337 2.503388 1.422177 9.955455 8.981056 4.274620 2.463083 0.000000 4.917101 8.739762 11.554750 7.204783 8.720775 4.389490 8.223227 9.111025 6.781401 5.759738 10.506807 8.973846 3.776500 2.449724 11.066135 10.375260 6.068795 1.407465 2.833280 0.000000 4.251267 9.741944 12.281627 6.549596 9.700504 4.950133 8.605132 9.761712 7.291625 5.995684 11.064488 8.989961 3.788935 2.449985 11.326928 10.378284 5.681390 2.832468 1.409721 2.452634 0.000000 5.112855 9.822858 12.538570 7.458695 9.766863 5.205664 9.026730 10.046375 7.627428 6.454789 11.410081 9.605927 4.286592 2.829002 11.834407 11.012172 6.448661 2.448686 2.449206 1.417183 1.415028 0.000000 6.698411 1.432220 3.792351 6.386184 1.241441 4.885913 3.275022 2.474818 3.283401 4.465777 3.434818 4.588510 6.150320 7.241477 4.699690 5.159340 5.779372 7.218117 8.545504 8.492807 9.643294 9.624230 0.000000 9.067455 2.895563 1.473583 8.020673 3.559213 7.614584 4.505771 3.087837 5.417616 6.790447 2.502888 5.244325 8.839736 10.100384 3.698839 4.914558 7.836007 10.244089 11.330441 11.571575 12.541267 12.655076 3.251800 0.000000 7.393285 2.397614 4.833180 7.458917 2.473772 5.295778 4.511193 3.749207 4.211171 5.242977 4.698141 5.901258 6.585639 7.465671 6.037672 6.534246 6.680836 7.153439 8.849164 8.306410 9.800179 9.564188 1.509081 4.035554 0.000000 4.325932 2.328252 5.013620 4.338302 3.169633 2.485381 2.162037 2.605957 1.096741 2.055819 4.018562 3.480884 3.770333 4.970987 4.829467 4.615709 3.507711 5.168197 6.245120 6.542789 7.420958 7.552002 2.641316 5.172228 3.278130 0.000000 4.082706 4.649512 5.335400 2.046136 5.274577 4.376452 2.182113 3.452132 2.791793 2.961937 3.945063 1.092045 4.817704 6.253139 3.436218 2.174101 2.644877 7.216702 6.914493 8.571817 8.321990 9.062806 5.376230 6.319186 6.635721 3.861672 0.000000 8.270635 4.612876 2.513389 6.393027 5.498131 7.774129 3.940633 3.415950 5.390968 6.467207 2.154943 3.448464 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8.128416 9.019833 5.057767 8.813803 9.575186 7.360161 6.473370 10.987039 9.680082 4.655767 3.442697 11.656219 11.065730 6.952623 2.171281 3.928547 1.095272 3.444597 2.181413 8.726429 11.850382 8.352646 6.973795 9.367599 12.747743 11.783804 2.521708 5.022639 0.000000 4.887588 10.711645 13.170082 7.076072 10.646203 5.903759 9.436932 10.650567 8.178355 6.841533 11.917085 9.705175 4.672604 3.442286 12.090906 11.069335 6.344282 3.927627 2.172370 3.445132 1.095162 2.179848 10.636295 13.485699 10.849500 8.388147 8.957799 13.141093 11.426143 5.022048 2.515057 4.349443 0.000000 6.181276 10.842311 13.593232 8.524812 10.753609 6.282015 10.111993 11.110678 8.705223 7.546805 12.482262 10.701487 5.382198 3.924618 12.924946 12.107721 7.534516 3.439897 3.440800 2.182013 2.180321 1.095615 10.605929 13.673371 10.469470 8.593523 10.153850 14.013202 12.652548 4.356106 4.351969 2.511935 2.510827 0.000000 8.761967 2.894709 2.135515 7.781993 2.773293 7.330510 4.396007 3.091845 5.220552 6.537825 2.740714 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6.673176 7.052591 7.825825 6.805127 7.305835 7.288596 7.424308 9.193174 8.491201 10.069496 9.760906 2.147572 4.584816 1.099181 4.064997 7.373407 7.568117 8.377941 6.436030 9.661235 8.465812 11.117643 10.618381 4.101245 4.022180 5.373535 0.000000 6.802204 2.720421 5.499434 7.144203 3.129111 4.582901 4.517024 4.031912 3.902803 4.756663 5.174157 5.944300 5.862362 6.640285 6.441883 6.757970 6.241805 6.231811 8.049089 7.356523 8.943309 8.644418 2.149976 4.899732 1.104905 2.842658 6.554270 7.326512 7.836132 5.208634 8.542107 7.372710 10.010330 9.533389 4.695053 4.171715 5.840762 1.797442 0.000000 8.211320 2.585777 4.594563 8.155931 3.225315 6.111426 4.978750 3.997487 4.863853 5.993841 4.727782 6.330765 7.425189 8.322571 6.130674 6.803408 7.432971 7.987525 9.717881 9.127611 10.669995 10.410659 2.159088 3.681877 1.103100 3.951012 7.155821 6.820217 7.895118 6.972391 10.135830 9.131852 11.726870 11.306036 3.648705 2.800876 4.448278 1.807867 1.775887 0.000000 C19H15NO5 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 0 322.20699999999977 AuxInfo=1/0/N:25,24,22,20,21,16,18,19,12,15,9,23,14,7,10,11,8,13,17,6,5,4,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.1,22.1/rA:40OOOO1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s7;s6s9;s3s8;s7;s1s6;s13;s11;s12s15;s1s4s10;s14;s14;s18;s19;s20s21;s2s5;s3;s23;s9;s12;s15;s16;s18;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4613261 0.0978051 0.0826977 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= 16290 NPrTT= 84825 LenC2= 12970 LenP2D= 40303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 4.40D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 263 263 264 264 264 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1161.95815306959 -1162.06561429608 -0.107461226493 -1162.13964525523 -0.074030959151 -1161.47281323761 0.666832017621 -1162.36177998403 -0.888966746415 -1162.39295624966 -0.031176265639 -1162.40546527083 -0.012509021164 -1162.40735314562 -0.001887874795 -1162.40744257428 -0.000089428660 -1162.40745925531 -0.000016681031 -1162.40761172602 -0.000152470706 -1162.40760937143 0.000002354587 -1162.40761234000 -0.000002968571 -1162.40761229494 0.000000045060 -1162.40761235023 -0.000000055285 -1162.40761235504 -0.000000004814 -1162.40761235545 -0.000000000407 -1162.40761235553 -0.000000000084 -1162.40761235550 0.000000000037 -1162.40761236 19 1.156967036960e+03 -6.700614517110e+03 2.387546818447e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189000. IVT= 257650 IEndB= 257650 NGot= 939524096 MDV= 165428977 LenX= 165428977 LenY= 165350136 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= 39340 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784943447. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 2.51D+03 4.05D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 5.22D+02 3.49D+00. 120 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 2.74D+00 1.46D-01. 120 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 1.24D-03 2.28D-03. 103 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 2.42D-07 3.98D-05. 21 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 2.31D-11 7.30D-07. 3 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 4.78D-15 7.79D-09. InvSVY: IOpt=1 It= 1 EMax= 8.97D-15 Solved reduced A of dimension 607 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 526.819 -30.246 250.827 -8.876 -13.501 110.353 1060.283 -27.822 513.266 -44.949 -51.025 205.281 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4116.399S Thu Feb 8 20:31:42 2018 -18.83058 -18.82875 -18.80215 -18.78829 -18.78259 -14.01658 -10.05661 -10.04479 -10.00894 -9.98661 -9.98562 -9.96794 -9.95592 -9.94592 -9.94548 -9.93945 -9.92849 -9.92433 -9.92387 -9.92234 -9.92231 -9.92125 -9.92077 -9.92067 -9.91433 -1.03755 -1.03305 -0.97817 -0.97139 -0.96094 -0.86495 -0.80050 -0.79582 -0.74592 -0.72370 -0.71799 -0.69286 -0.69026 -0.67977 -0.64620 -0.63004 -0.59253 -0.58465 -0.57256 -0.55913 -0.53894 -0.52822 -0.51252 -0.48951 -0.47622 -0.46225 -0.45968 -0.44398 -0.43909 -0.43370 -0.42692 -0.42541 -0.41952 -0.41634 -0.41224 -0.40294 -0.39644 -0.39066 -0.38766 -0.38459 -0.38219 -0.37077 -0.36482 -0.35882 -0.35652 -0.34477 -0.34155 -0.32946 -0.32585 -0.32356 -0.31893 -0.31445 -0.30077 -0.29007 -0.27586 -0.26561 -0.26123 -0.25569 -0.24739 -0.24155 -0.23301 -0.21330 -0.20313 -0.13129 -0.07939 -0.07349 -0.05118 -0.04605 -0.03896 -0.00024 0.01892 0.03716 0.04613 0.06531 0.07418 0.08540 0.09409 0.09587 0.09966 0.10049 0.11282 0.12101 0.12352 0.12877 0.13484 0.13976 0.14233 0.14629 0.15201 0.15394 0.16050 0.16067 0.16845 0.17280 0.18086 0.18523 0.18988 0.19563 0.20750 0.20934 0.21618 0.21729 0.22323 0.23011 0.23446 0.23861 0.24595 0.24803 0.25907 0.26199 0.26841 0.27070 0.27488 0.28184 0.28733 0.29341 0.29879 0.30583 0.31379 0.32107 0.32198 0.32977 0.33016 0.33520 0.34084 0.34813 0.34973 0.35436 0.35680 0.36141 0.36741 0.37059 0.37537 0.37869 0.38032 0.38293 0.38717 0.39112 0.39359 0.40289 0.40698 0.41249 0.41661 0.42270 0.42904 0.44057 0.44737 0.45312 0.46456 0.47148 0.47670 0.48273 0.49886 0.50689 0.51003 0.53010 0.53606 0.54845 0.55830 0.57426 0.57750 0.58464 0.61201 0.61311 0.61933 0.61978 0.62393 0.63719 0.65388 0.66885 0.67309 0.68403 0.69031 0.70375 0.71039 0.72646 0.72859 0.73894 0.74682 0.79180 0.81006 0.81315 0.81817 0.83790 0.84301 0.84872 0.85692 0.87333 0.89472 0.89508 0.90266 0.92586 0.93566 0.94174 0.95745 0.97495 0.98202 0.99121 1.00341 1.01313 1.02666 1.03686 1.04242 1.05816 1.07133 1.08149 1.10080 1.10618 1.12072 1.12860 1.14516 1.14631 1.16861 1.17742 1.19347 1.20650 1.25399 1.26203 1.27959 1.33728 1.38305 1.41873 1.43915 1.46627 1.48092 1.67052 1.73234 1.75408 1.76901 1.78459 22.25844 22.34558 22.36485 22.44983 22.48116 22.50899 22.52032 22.54176 22.54404 22.58533 22.58903 22.59429 22.64297 22.66736 22.67410 22.68526 22.74370 22.76253 22.77537 31.54539 41.51197 41.52633 41.52895 41.54108 41.55039 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 O O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.271039 -0.304339 -0.274709 -0.197585 -0.183533 -0.104480 0.394505 0.090045 -0.279010 0.038438 0.194194 -0.393574 0.099582 0.296908 -0.340923 -0.246984 0.126684 -0.368617 -0.336071 -0.220968 -0.225377 -0.228061 0.224809 -0.516693 -0.741283 0.245228 0.307948 0.261244 0.239337 0.268178 0.272171 0.232827 0.234089 0.234174 0.240637 0.229996 0.238439 0.253661 0.260109 0.250043 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O N C C C C C C C C C C C C C C C C C C C -0.271039 -0.304339 -0.274709 -0.197585 -0.183533 -0.104480 0.394505 0.090045 -0.033781 0.038438 0.194194 -0.085626 0.099582 0.296908 -0.079679 -0.007647 0.126684 -0.100439 -0.063900 0.011859 0.008712 0.006112 0.224809 0.192379 0.022529 0.00000 8.72028652e-02 1.74330856e+00 -5.21207248e-01 5.26819163e+02 -3.02460282e+01 2.50827397e+02 -8.87609141e+00 -1.35007740e+01 1.10353196e+02 -4.7175 -2.7350 -0.0003 0.0004 0.0009 2.5756 23.3060 24.5540 37.5819 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2989 24.5023 37.5706 44.9739 48.1666 63.2483 71.9325 79.0174 84.7908 99.0576 132.8672 145.1371 183.5844 199.1622 206.1874 208.2053 242.2662 268.9839 272.2674 295.9434 334.0476 352.5495 386.4953 394.9953 403.5931 410.8490 448.9161 484.2788 508.7023 516.0650 544.3087 564.0729 572.4797 599.3451 611.8086 634.8290 653.1602 672.4888 678.8584 697.2196 722.0854 739.2692 749.4902 762.3914 775.4450 785.5689 810.6570 813.3271 854.5375 861.0464 892.5618 926.8556 947.3163 953.6517 960.3392 983.4231 988.1027 993.1734 999.0243 1006.8362 1014.3152 1031.6500 1038.4468 1045.6441 1068.1186 1085.0197 1110.1943 1131.7083 1135.2239 1157.5838 1172.8473 1174.7720 1186.8526 1197.0674 1250.3142 1270.8974 1300.3611 1321.3882 1349.4536 1384.8522 1387.6588 1393.4292 1427.7377 1437.4531 1438.9756 1449.4335 1451.3657 1463.4238 1467.8962 1470.1706 1481.8722 1534.1299 1574.8344 1584.0578 1590.4430 1609.6488 1639.3150 1684.6644 1687.4325 2984.5217 3006.6411 3089.4737 3093.4694 3120.8710 3132.2817 3140.2310 3144.2253 3145.4153 3149.2687 3156.7453 3167.1901 3169.0384 3175.6023 3178.0427 5.3911 4.6941 3.8662 3.0679 2.6295 4.7680 2.9463 3.7696 2.5635 6.1288 5.2745 8.3345 5.5083 5.4063 7.0966 4.7210 1.3266 6.2260 3.0643 3.7493 6.4848 4.9308 6.8093 4.7413 2.8850 5.6981 5.3406 3.9746 4.2888 6.5029 3.6653 5.2923 5.3284 4.7833 6.5232 6.8272 7.1600 6.1586 5.9535 1.7449 4.6671 8.5763 8.8213 5.5149 4.7666 1.9311 7.0814 1.8751 7.1952 1.2469 7.4474 1.3526 1.4199 4.2261 1.7775 2.1577 6.2133 1.3845 1.3367 1.3309 4.2982 2.6046 1.6728 3.1827 2.9101 1.7198 1.2405 2.5292 4.8388 1.4813 2.7408 1.0583 1.1175 1.2886 2.8278 3.5924 2.4468 1.3594 2.5686 1.2525 8.6171 3.1286 1.7119 2.0213 2.2494 1.0638 1.0478 1.8664 1.1487 2.3612 1.0519 6.9469 5.4536 6.1763 7.3269 6.1590 8.7234 10.7531 11.0312 1.0305 1.0376 1.1049 1.0964 1.1026 1.0855 1.0854 1.0890 1.1012 1.0876 1.0935 1.0965 1.0931 1.1003 1.0997 0.0017 0.0017 0.0032 0.0037 0.0036 0.0112 0.0090 0.0139 0.0109 0.0354 0.0549 0.1034 0.1094 0.1263 0.1778 0.1206 0.0459 0.2654 0.1338 0.1935 0.4263 0.3611 0.5993 0.4358 0.2769 0.5667 0.6341 0.5492 0.6539 1.0204 0.6398 0.9921 1.0289 1.0124 1.4386 1.6211 1.7997 1.6410 1.6165 0.4998 1.4338 2.7616 2.9196 1.8886 1.6887 0.7021 2.7418 0.7308 3.0957 0.5447 3.4957 0.6846 0.7508 2.2645 0.9658 1.2295 3.5742 0.8046 0.7860 0.7949 2.6054 1.6333 1.0628 2.0503 1.9561 1.1929 0.9008 1.9086 3.6741 1.1695 2.2213 0.8605 0.9275 1.0880 2.6046 3.4186 2.4377 1.3985 2.7559 1.4153 9.7764 3.5790 2.0560 2.4608 2.7442 1.3167 1.3005 2.3550 1.4583 3.0069 1.3610 9.6331 7.9689 9.1311 10.9196 9.4020 13.8121 17.9809 18.5065 5.4081 5.5267 6.2134 6.1816 6.3276 6.2749 6.3061 6.3429 6.4193 6.3555 6.4200 6.4807 6.4682 6.5373 6.5439 1.0800 0.0616 1.6871 0.8363 3.8454 0.9539 0.1178 4.3214 4.7228 3.7147 0.2554 0.9097 2.3532 0.4293 4.9155 0.8607 1.1934 3.2374 2.6393 2.7708 4.0278 2.0967 2.8227 1.9434 0.1737 10.0895 3.6301 0.1846 2.4927 2.4657 2.1807 9.5923 2.8807 1.5028 2.6807 17.1784 1.6773 23.5833 7.6617 59.2184 5.0811 15.0875 4.2425 43.9791 57.7177 41.3988 185.2446 57.9404 77.3692 0.0132 10.1970 0.3399 5.0001 55.3435 17.4542 66.8889 0.9824 0.0072 2.6781 0.3165 15.8469 37.8743 7.8062 131.6407 44.1792 14.2041 1.8966 61.9305 200.4245 4.5213 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