Gaussian 09 GINC-KIMIK2075 CBGUSER 000221936 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 200.14859999999993 0 1 AuxInfo=1/0/N:9,10,8,16,14,15,12,13,6,7,4,5,11,3,1,2/E:(1,2)(5,6)(7,8)(11,12)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,13.3/rA:36OOCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4s5;s3;s3;s4;s5;s7;s11;s11;s12;s13;s14s15;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30513.inp" -scrdir="/scratch/" chk=000221936.chk nprocshared=4 mem=3GB #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 000221936 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 16 16 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 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 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 (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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 3 4 3 5 7 8 6 9 17 6 10 18 19 20 11 21 22 23 24 25 26 27 28 29 30 31 12 13 14 32 15 33 16 34 16 35 36 1.4286 1.4413 1.4336 1.4525 1.5422 1.528 1.5338 1.5257 1.1186 1.5319 1.5219 1.1124 1.1028 1.1108 1.5047 1.1127 1.109 1.0971 1.0953 1.0959 1.0968 1.0984 1.0944 1.0982 1.0984 1.094 1.4047 1.4027 1.3952 1.0927 1.3984 1.0872 1.3998 1.0879 1.3975 1.0881 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 1 1 1 2 2 7 1 1 1 6 6 9 2 2 2 6 6 10 4 4 4 5 5 19 3 3 3 11 11 21 3 3 3 23 23 24 4 4 4 26 26 27 5 5 5 29 29 30 7 7 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 5 2 7 8 7 8 8 6 9 17 9 17 17 6 10 18 10 18 18 5 19 20 19 20 20 11 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 12 13 13 14 32 32 15 33 33 16 34 34 16 35 35 15 36 36 120.1918 116.9708 111.6025 105.6518 111.0781 105.1984 110.2235 112.8901 110.5148 110.8007 99.7551 113.6747 110.8183 110.4305 108.5791 103.5986 107.6153 113.4173 111.5546 111.5669 110.5591 111.1208 108.5909 111.0309 109.1113 106.2886 114.031 107.984 108.4769 109.0213 110.6411 106.3765 111.6752 111.1034 110.9391 107.4281 106.9836 108.5303 112.4333 110.2111 111.4819 106.8215 107.8692 107.8001 111.3948 110.6686 111.694 106.3253 108.1748 108.3765 120.1501 120.2335 119.5955 120.1377 119.0274 120.8245 119.9878 120.2559 119.7532 120.2133 119.9012 119.8856 120.3118 119.7197 119.9684 119.7517 120.0971 120.151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 3 3 3 5 5 5 3 3 3 1 1 1 2 2 2 8 8 8 1 1 1 2 2 2 7 7 7 1 1 1 9 9 9 17 17 17 1 1 1 6 6 6 17 17 17 2 2 2 10 10 10 18 18 18 2 2 2 6 6 6 18 18 18 3 3 21 21 22 22 7 7 13 13 7 7 12 12 11 11 32 32 11 11 33 33 12 12 34 34 13 13 35 35 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 3 3 3 4 4 4 3 3 3 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 2 7 8 6 9 17 1 7 8 6 10 18 11 21 22 11 21 22 11 21 22 23 24 25 23 24 25 23 24 25 5 19 20 5 19 20 5 19 20 26 27 28 26 27 28 26 27 28 4 19 20 4 19 20 4 19 20 29 30 31 29 30 31 29 30 31 12 13 12 13 12 13 14 32 14 32 15 33 15 33 16 34 16 34 16 35 16 35 15 36 15 36 14 36 14 36 43.0518 156.8659 -80.3893 -45.1795 81.7454 -161.8827 -48.3107 -162.4064 75.6137 55.7133 176.5557 -65.176 -47.8002 -169.1268 75.9748 70.3844 -50.9422 -165.8405 -169.3816 69.2917 -45.6066 64.2266 -175.849 -55.024 -60.0006 59.9238 -179.2512 -177.3108 -57.3864 63.4386 49.5669 173.3303 -70.1081 -75.7475 48.0159 164.5774 159.1893 -77.0473 39.5143 -71.1539 47.899 167.5658 54.0079 173.0608 -67.2723 179.2783 -61.6688 57.998 -54.6996 -178.5148 64.6617 -169.2748 66.9101 -49.9135 63.7277 -60.0874 -176.911 -60.2663 57.7979 178.6423 57.2494 175.3136 -63.842 -175.7595 -57.6954 63.1491 -61.2565 120.41 59.4933 -118.8402 176.1441 -2.1893 -177.9467 3.2144 0.3974 -178.4415 177.9272 -2.7061 -0.4155 178.9512 -0.0132 179.9624 178.8045 -1.2198 0.0503 179.937 -179.3196 0.567 -0.3533 179.8172 179.6711 -0.1584 0.3348 -179.8358 -179.5515 0.2779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 211 216 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 36 36 36 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= 9316 NPrTT= 46756 LenC2= 8780 LenP2D= 29110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.27D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00219 0.00393 0.00427 0.00476 0.00657 0.01178 0.01571 0.01917 0.02068 0.02086 0.02101 0.02107 0.02115 0.02118 0.02130 0.02171 0.03586 0.03674 0.04492 0.04514 0.04595 0.04954 0.05433 0.05457 0.05505 0.05671 0.05713 0.05754 0.05776 0.05814 0.06253 0.07148 0.08030 0.08057 0.08578 0.09185 0.09367 0.09747 0.13017 0.14940 0.15383 0.15605 0.15903 0.15949 0.15999 0.16000 0.16000 0.16000 0.16005 0.16011 0.16027 0.16048 0.16099 0.16148 0.16334 0.16758 0.18795 0.19395 0.21895 0.22002 0.22054 0.23333 0.23806 0.25201 0.27715 0.28545 0.29453 0.30137 0.30346 0.30745 0.31724 0.32381 0.32445 0.32551 0.32743 0.32761 0.33401 0.33868 0.33882 0.33929 0.34053 0.34187 0.34202 0.34280 0.34426 0.34729 0.34896 0.35044 0.35098 0.35148 0.35339 0.35941 0.37598 0.39920 0.41475 0.41651 0.41877 0.45251 0.45856 0.45904 0.48201 RFO step: Lambda=-3.87640428D-08. 1 2 0.00086733 0.00000061 0.00000046 0.00000004 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.78302 2.81228 2.78166 2.80648 2.93343 2.92175 2.92274 2.91793 2.08881 2.91037 2.88979 2.10260 2.09249 2.08941 2.87113 2.08878 2.08881 2.08299 2.08660 2.08538 2.08562 2.08543 2.09086 2.08667 2.08553 2.08876 2.68025 2.67982 2.67073 2.07076 2.67070 2.07092 2.67293 2.07187 2.67290 2.07182 2.07165 2.07156 2.00317 1.96927 1.83785 1.94600 1.84225 1.93061 1.93296 1.92615 1.96980 1.77551 1.99077 1.90430 1.88335 1.89205 1.84488 1.90698 1.98076 1.92310 1.91340 1.94310 1.91298 1.90713 1.92418 1.88401 1.89145 2.00454 1.86005 1.86280 1.92568 1.92520 1.88019 1.95883 1.91327 1.91580 1.88506 1.88795 1.90185 1.97174 1.91709 1.91162 1.89182 1.88085 1.88866 1.92013 1.92838 1.92963 1.89016 1.89800 1.89672 2.10748 2.10754 2.06815 2.10949 2.07856 2.09505 2.10962 2.07907 2.09440 2.09697 2.09204 2.09417 2.09695 2.09213 2.09410 2.08519 2.09904 2.09895 0.73523 2.73594 -1.44990 -0.75933 1.49102 -2.77869 -0.85559 -2.85365 1.33787 1.00464 3.13394 -1.09152 -1.01661 3.12846 1.12293 1.07054 -1.06758 -3.07311 -3.12253 1.02254 -0.98300 1.23117 -2.95732 -0.86890 -0.97532 1.11939 -3.07539 -3.01162 -0.91692 1.17149 0.88757 3.02109 -1.19181 -1.35139 0.78213 2.85242 2.82454 -1.32512 0.74516 -1.35858 0.75591 2.82795 0.85796 2.97245 -1.23870 2.97685 -1.19184 0.88020 -1.01319 -3.14023 1.07993 -3.05709 1.09905 -0.96397 1.07289 -1.05416 -3.11718 -1.05586 1.03026 3.13067 1.01540 3.10152 -1.08126 -3.10928 -1.02316 1.07725 -1.55297 1.59431 0.54938 -2.58653 2.62465 -0.51126 -3.13501 0.02119 0.00102 -3.12596 3.13537 -0.02140 -0.00067 3.12576 0.00067 3.13912 3.12752 -0.01723 -0.00138 -3.13992 -3.12767 0.01697 -0.00272 3.13586 -3.14116 -0.00258 0.00307 -3.13550 -3.14158 0.00303 0.00005 0.00003 0.00003 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00003 0.00022 0.00009 -0.00009 0.00002 -0.00002 0.00006 0.00003 -0.00003 -0.00005 0.00001 -0.00003 0.00000 0.00000 -0.00005 0.00006 -0.00004 -0.00004 0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00003 0.00003 -0.00001 0.00004 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00008 -0.00011 -0.00004 -0.00011 -0.00008 0.00014 -0.00003 0.00013 0.00012 -0.00022 0.00006 0.00011 -0.00008 0.00001 -0.00022 0.00006 0.00005 0.00006 0.00003 0.00001 -0.00002 -0.00011 0.00001 0.00011 -0.00006 0.00008 -0.00004 0.00028 -0.00015 0.00006 -0.00006 -0.00009 -0.00008 0.00010 -0.00018 0.00012 -0.00001 0.00006 -0.00002 -0.00012 0.00013 0.00002 0.00000 -0.00001 0.00009 0.00000 -0.00006 0.00006 -0.00009 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0.00001 -0.00001 0.00000 0.00018 -0.00009 -0.00002 -0.00007 -0.00016 0.00015 -0.00007 0.00019 0.00022 -0.00026 0.00007 0.00009 -0.00009 -0.00003 -0.00021 0.00002 0.00000 0.00013 0.00010 -0.00005 0.00010 -0.00015 -0.00002 0.00025 -0.00015 -0.00003 -0.00001 0.00038 -0.00020 0.00001 -0.00004 -0.00014 -0.00010 0.00012 -0.00012 0.00016 -0.00008 0.00003 -0.00002 -0.00020 0.00024 0.00002 -0.00004 0.00001 0.00006 0.00006 -0.00001 0.00000 -0.00010 -0.00002 0.00010 -0.00008 -0.00001 -0.00001 0.00007 -0.00006 0.00003 -0.00007 0.00004 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00071 -0.00058 -0.00048 0.00103 0.00112 0.00102 -0.00020 -0.00020 -0.00048 0.00061 0.00066 0.00061 -0.00111 -0.00140 -0.00132 -0.00110 -0.00138 -0.00130 -0.00099 -0.00127 -0.00119 -0.00207 -0.00185 -0.00183 -0.00187 -0.00166 -0.00163 -0.00213 -0.00192 -0.00189 -0.00052 -0.00024 -0.00038 -0.00042 -0.00014 -0.00028 -0.00037 -0.00010 -0.00024 -0.00097 -0.00110 -0.00107 -0.00082 -0.00095 -0.00092 -0.00090 -0.00103 -0.00100 -0.00022 -0.00026 -0.00028 -0.00018 -0.00022 -0.00024 -0.00029 -0.00033 -0.00035 0.00022 0.00031 0.00031 0.00005 0.00014 0.00014 0.00024 0.00033 0.00033 -0.00012 -0.00017 0.00037 0.00032 0.00018 0.00013 0.00001 0.00009 0.00005 0.00013 0.00003 0.00007 -0.00002 0.00002 -0.00004 -0.00001 -0.00012 -0.00009 -0.00003 -0.00001 -0.00007 -0.00005 -0.00001 0.00005 -0.00004 0.00002 0.00005 -0.00001 0.00002 -0.00004 2.78318 2.81234 2.78180 2.80658 2.93336 2.92166 2.92273 2.91797 2.08883 2.91039 2.88971 2.10257 2.09249 2.08941 2.87118 2.08877 2.08884 2.08296 2.08656 2.08540 2.08564 2.08543 2.09084 2.08666 2.08552 2.08879 2.68023 2.67984 2.67075 2.07076 2.67071 2.07091 2.67292 2.07187 2.67291 2.07182 2.07165 2.07174 2.00308 1.96926 1.83779 1.94584 1.84239 1.93055 1.93316 1.92637 1.96953 1.77558 1.99086 1.90421 1.88332 1.89184 1.84489 1.90698 1.98089 1.92320 1.91336 1.94319 1.91283 1.90711 1.92443 1.88386 1.89142 2.00452 1.86043 1.86260 1.92569 1.92516 1.88004 1.95873 1.91339 1.91568 1.88523 1.88788 1.90187 1.97171 1.91689 1.91186 1.89184 1.88081 1.88867 1.92019 1.92844 1.92961 1.89016 1.89791 1.89670 2.10757 2.10746 2.06814 2.10948 2.07863 2.09498 2.10965 2.07900 2.09444 2.09700 2.09202 2.09416 2.09693 2.09212 2.09413 2.08517 2.09903 2.09898 0.73453 2.73537 -1.45038 -0.75830 1.49215 -2.77768 -0.85579 -2.85385 1.33739 1.00525 3.13461 -1.09090 -1.01772 3.12706 1.12160 1.06944 -1.06896 -3.07442 -3.12351 1.02127 -0.98419 1.22910 -2.95917 -0.87073 -0.97719 1.11773 -3.07701 -3.01375 -0.91884 1.16961 0.88705 3.02085 -1.19219 -1.35181 0.78199 2.85213 2.82417 -1.32522 0.74493 -1.35955 0.75481 2.82689 0.85714 2.97150 -1.23961 2.97595 -1.19287 0.87920 -1.01340 -3.14049 1.07966 -3.05727 1.09883 -0.96421 1.07260 -1.05449 -3.11753 -1.05563 1.03057 3.13099 1.01545 3.10165 -1.08112 -3.10904 -1.02283 1.07758 -1.55309 1.59414 0.54975 -2.58621 2.62483 -0.51113 -3.13501 0.02128 0.00107 -3.12583 3.13540 -0.02132 -0.00069 3.12578 0.00064 3.13911 3.12740 -0.01731 -0.00141 -3.13993 -3.12775 0.01692 -0.00274 3.13590 -3.14120 -0.00257 0.00312 -3.13552 -3.14155 0.00299 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000009 0.005009 0.000867 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.124998e-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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 3 4 3 5 7 8 6 9 17 6 10 18 19 20 11 21 22 23 24 25 26 27 28 29 30 31 12 13 14 32 15 33 16 34 16 35 36 1.4727 1.4882 1.472 1.4851 1.5523 1.5461 1.5466 1.5441 1.1053 1.5401 1.5292 1.1126 1.1073 1.1057 1.5193 1.1053 1.1053 1.1023 1.1042 1.1035 1.1037 1.1036 1.1064 1.1042 1.1036 1.1053 1.4183 1.4181 1.4133 1.0958 1.4133 1.0959 1.4145 1.0964 1.4144 1.0964 1.0963 -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 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 3 3 1 1 1 2 2 7 1 1 1 6 6 9 2 2 2 6 6 10 4 4 4 5 5 19 3 3 3 11 11 21 3 3 3 23 23 24 4 4 4 26 26 27 5 5 5 29 29 30 7 7 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 5 2 7 8 7 8 8 6 9 17 9 17 17 6 10 18 10 18 18 5 19 20 19 20 20 11 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 12 13 13 14 32 32 15 33 33 16 34 34 16 35 35 15 36 36 118.6917 114.7733 112.8311 105.3013 111.4979 105.5529 110.6159 110.7507 110.3605 112.861 101.7293 114.0629 109.1085 107.9079 108.4066 105.7037 109.2622 113.4894 110.1855 109.6298 111.3312 109.6059 109.2705 110.2476 107.9457 108.3719 114.8516 106.5729 106.7305 110.3334 110.3056 107.7267 112.2324 109.6223 109.7675 108.0062 108.1717 108.9678 112.9721 109.8412 109.5275 108.3933 107.7646 108.2124 110.0153 110.488 110.5594 108.2983 108.7477 108.6741 120.7495 120.7533 118.4964 120.8649 119.0926 120.0372 120.8723 119.122 120.0001 120.1473 119.8653 119.9872 120.1464 119.8701 119.9832 119.4725 120.2664 120.2609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 3 3 3 5 5 5 3 3 3 1 1 1 2 2 2 8 8 8 1 1 1 2 2 2 7 7 7 1 1 1 9 9 9 17 17 17 1 1 1 6 6 6 17 17 17 2 2 2 10 10 10 18 18 18 2 2 2 6 6 6 18 18 18 3 3 21 21 22 22 7 7 13 13 7 7 12 12 11 11 32 32 11 11 33 33 12 12 34 34 13 13 35 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 3 3 3 4 4 4 3 3 3 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 2 7 8 6 9 17 1 7 8 6 10 18 11 21 22 11 21 22 11 21 22 23 24 25 23 24 25 23 24 25 5 19 20 5 19 20 5 19 20 26 27 28 26 27 28 26 27 28 4 19 20 4 19 20 4 19 20 29 30 31 29 30 31 29 30 31 12 13 12 13 12 13 14 32 14 32 15 33 15 33 16 34 16 34 16 35 16 35 15 36 15 36 14 36 14 42.1257 156.7581 -83.0732 -43.5066 85.4294 -159.2075 -49.0218 -163.5023 76.6542 57.5616 179.5618 -62.5393 -58.2473 179.2475 64.3389 61.3375 -61.1676 -176.0762 -178.9078 58.5871 -56.3215 70.5407 -169.4417 -49.7844 -55.8815 64.1361 -176.2066 -172.5532 -52.5356 67.1217 50.8538 173.0958 -68.2857 -77.4289 44.813 163.4315 161.8343 -75.9237 42.6948 -77.841 43.3106 162.0297 49.1572 170.3089 -70.972 170.561 -68.2874 50.4317 -58.0513 -179.9218 61.8756 -175.1584 62.9711 -55.2315 61.4718 -60.3987 -178.6012 -60.4962 59.0298 179.3744 58.1779 177.7038 -61.9516 -178.1486 -58.6226 61.7219 -88.9784 91.3473 31.4769 -148.1974 150.3813 -29.293 -179.6229 1.2143 0.0586 -179.1042 179.6433 -1.2259 -0.0382 179.0926 0.0385 179.8582 179.1934 -0.9869 -0.0793 -179.9043 -179.2025 0.9725 -0.1559 179.6713 -179.9753 -0.1481 0.1761 -179.6512 -179.9992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.14859999999993 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0.000000 2.495649 2.481921 1.546123 3.302135 3.158212 3.834180 2.549673 0.000000 2.526745 3.857368 3.348596 1.544101 3.263998 2.593044 4.736546 3.404485 0.000000 4.302504 2.402803 3.770655 3.927515 1.529208 2.566671 4.774321 4.452480 4.667948 0.000000 2.917358 2.953144 2.588515 4.120364 4.205564 4.294634 1.519336 3.934082 5.404970 4.961614 0.000000 3.972335 3.178941 3.435195 4.927301 4.378738 4.659665 2.554131 4.783875 6.292399 4.689287 1.418327 0.000000 3.178107 4.046819 3.455679 4.304208 5.077312 4.750412 2.553984 4.783413 5.620408 5.938482 1.418099 2.437597 0.000000 4.955452 4.364354 4.692060 5.749015 5.351955 5.390581 3.856438 6.120216 7.223399 5.471203 2.462871 1.413292 2.820143 0.000000 4.343062 5.033064 4.706983 5.223256 5.938162 5.469074 3.856342 6.119758 6.644519 6.575578 2.462749 2.820175 1.413276 2.443359 0.000000 5.114650 5.170107 5.221325 5.883871 6.063372 5.764004 4.370613 6.695365 7.385071 6.374481 2.851294 2.450716 2.450679 1.414455 1.414440 0.000000 2.026161 3.790437 3.363126 1.105350 3.477187 2.175594 4.321064 4.248781 2.157700 4.707715 4.367599 5.214015 4.199002 5.816804 4.924942 5.694348 0.000000 3.237479 2.129276 2.773214 2.812905 1.112646 2.189171 4.219262 2.857687 2.967150 2.172476 4.955694 5.270353 5.836804 6.349442 6.827787 7.058850 3.865046 0.000000 3.443588 3.422818 3.940844 2.183473 2.185952 1.107301 5.247879 4.647153 2.735055 2.852573 5.389664 5.695549 5.778929 6.334519 6.409417 6.672202 2.616791 2.534048 0.000000 2.803586 2.686237 3.267499 2.177929 2.154937 1.105669 4.166781 4.484967 3.515043 2.755428 3.906656 4.085920 4.254938 4.582923 4.734233 4.890268 2.397109 3.085810 1.794543 0.000000 3.352656 2.608098 2.147144 4.624831 4.070383 4.794155 1.105334 2.729496 5.475648 4.857254 2.167314 2.704549 3.408179 4.090849 4.587677 4.864446 5.288196 4.437256 5.857733 4.839783 0.000000 2.634343 3.355264 2.149259 4.115106 4.600978 4.829991 1.105348 2.713246 4.882432 5.748882 2.166972 3.415303 2.694979 4.592823 4.084442 4.864140 4.550880 4.903565 5.887157 4.918399 1.785376 0.000000 2.872554 2.742250 2.212497 3.168434 2.874956 3.584745 3.521571 1.102269 2.892848 4.172776 4.782100 5.534002 5.600073 6.826291 6.879942 7.419583 4.213137 2.223027 4.180767 4.444431 3.710330 3.762232 0.000000 3.434585 2.767662 2.180900 4.304540 3.639864 4.609267 2.727245 1.104180 4.457321 4.673765 4.176545 4.836003 5.223555 6.237043 6.542776 6.978773 5.265484 3.337386 5.434010 5.184170 2.444124 2.964797 1.785126 0.000000 2.676827 3.431323 2.182287 3.607477 4.097367 4.496939 2.847996 1.103537 3.522323 5.476722 4.252078 5.323110 4.855929 6.620407 6.249981 7.020038 4.393722 3.786884 5.288517 5.134804 3.176868 2.559776 1.786475 1.796976 0.000000 2.973858 3.657623 3.312551 2.220933 2.969453 2.817529 4.816876 3.001490 1.103665 4.318281 5.686031 6.474082 6.143816 7.528478 7.245496 7.878174 3.099254 2.323933 2.919229 3.878414 5.361761 5.041472 2.195889 3.934300 3.292530 0.000000 2.668440 4.446119 3.587930 2.181476 4.143237 3.530016 4.792931 3.450122 1.103565 5.618710 5.559378 6.630592 5.630309 7.590719 6.732196 7.640828 2.545002 3.827340 3.793901 4.340456 5.582491 4.683896 3.107978 4.534704 3.212640 1.790129 0.000000 3.449473 4.695112 4.365889 2.179582 3.848449 2.931961 5.747539 4.485747 1.106436 5.071791 6.272955 7.088782 6.385742 7.900750 7.274735 7.990136 2.424061 3.569780 2.660823 3.804962 6.509708 5.923274 3.884007 5.515361 4.614907 1.785338 1.790333 0.000000 4.476679 2.644137 4.034719 4.210808 2.171100 2.807410 4.765912 5.012590 5.231220 1.104217 4.614278 4.112112 5.530939 4.672274 5.961643 5.586378 4.806256 3.090447 3.203169 2.538894 4.888344 5.802301 4.925196 5.231861 5.995130 5.073024 6.148674 5.620192 0.000000 4.878398 2.638599 4.037420 4.720305 2.176658 3.518451 4.918343 4.488507 5.341901 1.103613 5.261599 4.887184 6.410260 5.776730 7.114437 6.842430 5.596764 2.505908 3.860554 3.759232 4.752182 5.912187 4.237332 4.449829 5.578064 4.822497 6.223564 5.848787 1.789545 0.000000 4.973590 3.384305 4.637547 4.290586 2.178853 2.845793 5.770804 5.199712 4.827243 1.105326 5.953626 5.712585 6.826270 6.394731 7.408482 7.218002 5.006298 2.528064 2.686010 3.134183 5.912488 6.696587 4.727552 5.499536 6.187872 4.451023 5.870614 5.005303 1.795994 1.794677 0.000000 4.336034 2.900906 3.466650 5.223691 4.135742 4.763442 2.750176 4.633122 6.479076 4.231629 2.173432 1.095800 3.429502 2.179129 3.915904 3.443385 5.700436 4.962646 5.763028 4.318120 2.505763 3.743034 5.323866 4.483453 5.330752 6.477312 6.899656 7.303158 3.722125 4.205592 5.303688 0.000000 2.951196 4.423249 3.503187 4.130979 5.371105 4.920353 2.750586 4.632864 5.268074 6.442593 2.173617 3.429817 1.095884 3.915956 2.178784 3.443177 3.938735 5.984566 5.908844 4.599191 3.732058 2.488180 5.445803 5.199730 4.468788 5.878154 5.080309 6.041578 6.178554 6.948018 7.276837 4.332829 0.000000 5.869588 4.934083 5.494698 6.555847 5.832603 5.988521 4.730761 6.882350 8.028281 5.667668 3.452620 2.177764 3.916515 1.096386 3.438557 2.180122 6.665551 6.855356 6.857506 5.140067 4.793297 5.543714 7.534083 6.902767 7.479728 8.264155 8.483294 8.666915 4.763958 5.883644 6.552679 2.507823 5.012325 0.000000 4.931480 5.960206 5.517274 5.719513 6.766941 6.113557 4.730640 6.881576 7.082894 7.469225 3.452469 3.916524 2.177782 3.438510 1.096362 2.180046 5.232782 7.629383 6.979922 5.378216 5.536023 4.783827 7.620317 7.389155 6.889406 7.800960 7.077168 7.629505 6.861934 8.080544 8.235843 5.012248 2.507299 4.347079 0.000000 6.106873 6.164618 6.285671 6.765135 6.961536 6.578461 5.466865 7.775175 8.285310 7.152629 3.947558 3.445226 3.445154 2.183025 2.182952 1.096273 6.474895 7.994278 7.405892 5.622189 5.939424 5.939124 8.471954 8.065716 8.100201 8.824277 8.562131 8.811341 6.275796 7.651053 7.929814 4.350585 4.350221 2.514983 2.514799 0.000000 0.8155805 0.3618983 0.3355867 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= 197 197 197 197 197 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9316 NPrTT= 46756 LenC2= 8744 LenP2D= 28875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.10D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 197 197 197 197 197 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -694.641013743937 -694.761956527793 -0.120942783856 -694.982651129996 -0.220694602203 -694.986964847385 -0.004313717389 -694.991915796455 -0.004950949070 -694.992146614341 -0.000230817886 -694.992173660515 -0.000027046174 -694.992175882343 -0.000002221828 -694.992230172946 -0.000054290604 -694.992230386515 -0.000000213569 -694.992230355369 0.000000031146 -694.992230426054 -0.000000070686 -694.992230428724 -0.000000002670 -694.992230428776 -0.000000000052 -694.992230428800 -0.000000000025 -694.992230429 15 6.921887598862e+02 -3.977139591155e+03 1.411038775857e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 402653184 MDV= 200497113 LenX= 200497113 LenY= 200456672 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.08025853e+00 -1.78476947e-01 2.38785351e-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 8 8 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 -0.019973430 0.019320696 0.003150145 -0.010929534 -0.015419429 -0.013588001 -0.001457090 0.006999734 -0.011397878 0.001947909 0.002926997 0.016815563 0.003020660 -0.005347508 0.001557051 -0.004345899 -0.005581031 0.009286973 0.001227725 0.005580683 -0.013516847 0.005602912 0.003564935 -0.006609314 0.007095722 0.005533709 0.002744056 0.003760555 -0.004484285 -0.002706830 0.006675848 0.004310484 -0.006067939 0.003931386 -0.008321536 -0.002604462 0.000395000 0.002044975 -0.000600044 -0.001937842 -0.007936678 0.003321492 -0.006880683 0.007665000 0.003454397 -0.007251177 -0.002884689 0.005849367 0.009974019 -0.005622975 -0.001952790 0.002599021 -0.004088923 0.003931736 0.003664035 0.000830398 0.000303539 0.001275348 0.000133954 -0.003852180 0.004306025 0.001395336 0.002500234 0.000467106 -0.001958107 0.002168079 0.001538778 -0.001229409 -0.001509479 -0.002394949 -0.002100192 -0.005584102 -0.001663312 0.005000690 0.000727295 0.003475306 -0.002877455 0.000169133 -0.001457057 0.003741086 0.000449709 0.003528995 -0.002331249 0.006472192 -0.003759024 0.001821007 0.003528321 0.002133094 0.000271620 -0.003993452 0.005351221 -0.003383463 0.003952595 -0.001400482 0.000326604 -0.001343068 0.001644485 0.005569498 -0.002335080 -0.001044840 -0.005747974 0.001541476 -0.003918524 0.003771282 0.001970745 -0.005201306 -0.001493785 0.003767365 0.019973430 0.005750882 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -695.005149211628 -695.005175428417 -0.000026216789 -695.005175422547 0.000000005871 -695.005175533910 -0.000000111363 -695.005175550080 -0.000000016171 -695.005175550600 -0.000000000519 -695.005175550632 -0.000000000033 -695.005175550621 0.000000000011 -695.005175551 8 6.913817987182e+02 -3.934902777848e+03 1.390517673577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 402653184 MDV= 200497113 LenX= 200497113 LenY= 200456672 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= 20100 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.756521 -18.753446 -9.998154 -9.952506 -9.951519 -9.898834 -9.896177 -9.891772 -9.891503 -9.890924 -9.890837 -9.888903 -9.887212 -9.887000 -9.885503 -9.885020 -0.955936 -0.894978 -0.762728 -0.742221 -0.690840 -0.676440 -0.662498 -0.656866 -0.622869 -0.611123 -0.558635 -0.546819 -0.528437 -0.510864 -0.476458 -0.452635 -0.443540 -0.425872 -0.409025 -0.399047 -0.393318 -0.388858 -0.385221 -0.375579 -0.364559 -0.358510 -0.356044 -0.347232 -0.337978 -0.334771 -0.333574 -0.320823 -0.316351 -0.305741 -0.300300 -0.294998 -0.288457 -0.280276 -0.273348 -0.248648 -0.211386 -0.205476 -0.203932 -0.200043 -0.022386 -0.020394 0.062212 0.066499 0.071889 0.091056 0.097769 0.103552 0.110645 0.118306 0.123532 0.125307 0.135814 0.140287 0.143283 0.144746 0.150765 0.152017 0.155877 0.162370 0.168231 0.169413 0.175992 0.180616 0.188083 0.190846 0.199240 0.201657 0.207970 0.210508 0.221954 0.225311 0.235477 0.238237 0.245808 0.256096 0.265006 0.277071 0.282635 0.288569 0.297243 0.300301 0.316907 0.321962 0.323764 0.335378 0.342348 0.345882 0.353915 0.355041 0.361893 0.373016 0.381071 0.383510 0.390402 0.391560 0.397463 0.402528 0.413944 0.421965 0.425559 0.436942 0.447483 0.454253 0.464924 0.471427 0.478619 0.486971 0.497579 0.505109 0.519526 0.560599 0.580865 0.587062 0.603861 0.629847 0.639363 0.663117 0.678331 0.680604 0.700821 0.758341 0.763956 0.822167 0.826868 0.866067 0.894268 0.916490 0.919586 0.924993 0.945234 0.950558 0.963184 0.983626 0.992379 0.994342 1.000970 1.017073 1.039325 1.046252 1.068751 1.083541 1.087494 1.103008 1.111627 1.120796 1.137563 1.151212 1.167760 1.177016 1.198876 1.218589 1.234574 1.250567 1.277700 1.287350 1.291789 1.349827 1.364655 1.437130 1.462136 1.517983 1.790996 1.846006 22.337215 22.449280 22.515808 22.549889 22.570922 22.572600 22.612915 22.641771 22.655964 22.659442 22.667218 22.694614 22.707303 22.797031 41.576250 41.602357 29.116559 29.116759 15.962974 15.960685 15.960151 15.955612 15.956123 15.954667 15.956209 15.955680 15.956484 15.956261 15.954831 15.954956 15.955119 15.955859 2.296415 2.655742 1.474809 1.469678 1.584399 1.525752 1.547252 1.604995 1.400560 1.498764 1.531308 1.593619 1.439621 1.459339 1.352627 1.273703 1.229911 1.164452 1.302317 1.321523 1.279124 1.266117 1.185307 1.227014 1.047479 1.097602 1.162017 1.090054 1.236941 1.361302 1.173506 1.297665 1.219141 1.358851 1.186882 1.333633 1.557601 1.360936 1.801224 2.114438 1.699030 1.796021 1.469446 2.013853 1.419240 1.388019 2.163653 1.560587 1.527981 1.171967 1.162850 1.580576 1.230927 1.612327 1.210642 1.248754 1.112664 1.101275 1.206718 1.405127 1.175805 1.402038 1.327891 1.364134 1.254998 1.228688 1.282578 1.104885 1.338223 1.215915 1.258449 1.294667 1.427516 1.425758 1.347446 1.403982 1.270586 1.442427 1.276780 1.456356 1.230081 1.325126 1.200812 1.360660 1.504506 1.437400 1.366166 1.764898 1.609187 1.763406 2.073773 1.627859 1.576636 1.965350 1.847805 1.741513 1.676272 1.752081 2.357632 1.827175 2.161785 2.199157 2.105066 1.612224 1.975949 1.877050 1.896316 1.924334 2.104938 2.005575 1.628303 2.190002 1.938545 2.051504 1.872036 1.905952 2.070007 2.215436 2.021344 2.759830 1.987466 2.141956 2.009860 2.021026 2.076926 2.583307 2.610131 2.733916 2.709907 2.813223 2.973239 2.937359 2.891258 2.946770 2.966397 2.895048 3.012750 2.912457 2.918233 2.948400 3.010563 2.910645 2.803067 2.922326 2.812490 2.708674 2.733419 2.699797 2.621482 2.790325 2.763908 2.771005 2.583095 2.675338 2.807995 2.831346 2.961426 2.753069 2.769561 2.887295 2.955604 2.883836 2.824521 2.922895 2.954667 2.972933 5.374664 5.403866 57.408831 57.412753 57.415264 57.410979 57.406634 57.406302 57.385768 57.389336 57.392183 57.388404 57.381652 57.396302 57.390531 57.382039 105.840533 105.845396 6.913817987182D+02 PT2972.800S Fri Dec 1 09:03:23 2017 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 O O 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 -0.256136 -0.284781 0.384994 -0.075905 -0.004642 -0.407781 -0.636337 -0.727562 -0.706651 -0.740078 0.529067 -0.372497 -0.464538 -0.243927 -0.229246 -0.258280 0.227812 0.204684 0.203090 0.231679 0.221582 0.206461 0.205319 0.233517 0.234253 0.209306 0.238858 0.219105 0.226605 0.236720 0.209987 0.276780 0.234276 0.224071 0.223531 0.226664 0.00000 -9.89883 -9.89618 -9.89177 -9.89150 -9.89092 -9.89084 -9.88890 -9.88721 -9.88700 -9.88550 -9.88502 -0.95594 -0.89498 -0.76273 -0.74222 -0.69084 -0.67644 -0.66250 -0.65687 -0.62287 -0.61112 -0.55864 -0.54682 -0.52844 -0.51086 -0.47646 -0.45264 -0.44354 -0.42587 -0.40903 -0.39905 -0.39332 -0.38886 -0.38522 -0.37558 -0.36456 -0.35851 -0.35604 -0.34723 -0.33798 -0.33477 -0.33357 -0.32082 -0.31635 -0.30574 -0.30030 -0.29500 -0.28846 -0.28028 -0.27335 -0.24865 -0.21139 -0.20548 -0.20393 -0.20004 -0.02239 -0.02039 0.06221 0.06650 0.07189 0.09106 0.09777 0.10355 0.11065 0.11831 0.12353 0.12531 0.13581 0.14029 0.14328 0.14475 0.15077 0.15202 0.15588 0.16237 0.16823 0.16941 0.17599 0.18062 0.18808 0.19085 0.19924 0.20166 0.20797 0.21051 0.22195 0.22531 0.23548 0.23824 0.24581 0.25610 0.26501 0.27707 0.28263 0.28857 0.29724 0.30030 0.31691 0.32196 0.32376 0.33538 0.34235 0.34588 0.35391 0.35504 0.36189 0.37302 0.38107 0.38351 0.39040 0.39156 0.39746 0.40253 0.41394 0.42196 0.42556 0.43694 0.44748 0.45425 0.46492 0.47143 0.47862 0.48697 0.49758 0.50511 0.51953 0.56060 0.58086 0.58706 0.60386 0.62985 0.63936 0.66312 0.67833 0.68060 0.70082 0.75834 0.76396 0.82217 0.82687 0.86607 0.89427 0.91649 0.91959 0.92499 0.94523 0.95056 0.96318 0.98363 0.99238 0.99434 1.00097 1.01707 1.03933 1.04625 1.06875 1.08354 1.08749 1.10301 1.11163 1.12080 1.13756 1.15121 1.16776 1.17702 1.19888 1.21859 1.23457 1.25057 1.27770 1.28735 1.29179 1.34983 1.36466 1.43713 1.46214 1.51798 1.79100 1.84601 22.33721 22.44928 22.51581 22.54989 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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 1.13238 0.85934 0.94125 0.92260 1.21166 1.20799 0.99427 0.40033 0.42548 0.19041 1.13241 0.85930 0.94295 0.93757 1.16756 1.00391 1.23610 0.35352 0.23019 0.42137 1.17469 0.81387 0.76850 0.42272 0.93032 0.70924 0.77175 0.03165 0.01138 -0.00037 1.17449 0.81404 0.74521 0.55084 0.82729 0.88027 0.81764 0.05882 0.06730 0.11642 1.17447 0.81406 0.74491 0.52566 0.81873 0.88368 0.83241 0.08940 0.04311 0.06352 1.17427 0.81421 0.72612 0.61729 0.93523 0.86524 0.87633 0.20763 0.06706 0.12292 1.17424 0.81404 0.72287 0.71853 0.85358 0.93176 0.90279 0.06658 0.24646 0.19691 1.17423 0.81427 0.72739 0.68412 0.89732 0.92228 0.90118 0.17839 0.21675 0.18361 1.17425 0.81432 0.72694 0.68454 0.87322 0.91957 0.91917 0.14560 0.23007 0.21257 1.17423 0.81428 0.72587 0.70058 0.92765 0.86004 0.92966 0.22717 0.13507 0.22977 1.17441 0.81394 0.75789 0.38787 0.83811 0.89776 0.83771 0.01266 -0.19136 -0.03578 1.17441 0.81402 0.75456 0.54817 0.85311 0.90132 0.85195 0.12448 0.13279 0.23403 1.17441 0.81402 0.75469 0.54901 0.85317 0.91536 0.83718 0.12549 0.22977 0.13761 1.17442 0.81415 0.75443 0.51800 0.85352 0.91164 0.83923 0.11603 0.15602 0.10064 1.17442 0.81415 0.75459 0.51735 0.85335 0.90128 0.84970 0.11540 0.05743 0.19871 1.17442 0.81418 0.75426 0.53257 0.86308 0.89332 0.84601 0.18719 0.02015 0.16105 0.51917 0.25576 0.51852 0.29170 0.51052 0.29657 0.50990 0.25349 0.51097 0.27496 0.51104 0.27509 0.51324 0.27684 0.50901 0.26392 0.50814 0.26288 0.51367 0.27732 0.50842 0.25508 0.50899 0.27582 0.50800 0.26117 0.50904 0.26003 0.50899 0.28706 0.51598 0.24618 0.51627 0.24790 0.51682 0.26419 0.51681 0.26434 0.51660 0.26141 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 O O 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 -0.285720 -0.284873 0.366254 -0.052330 0.010043 -0.406282 -0.627755 -0.699535 -0.700233 -0.724311 0.506757 -0.388850 -0.390701 -0.238076 -0.236379 -0.246225 0.225063 0.189786 0.192901 0.236618 0.214072 0.213869 0.209925 0.227075 0.228984 0.209012 0.236501 0.215187 0.230829 0.230928 0.203949 0.237847 0.235832 0.218993 0.218859 0.221988 0.00000 1.08883078e+00 -1.54711686e-01 2.78092269e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7675 -0.3932 0.7068 2.8833 -91.3746 -93.7196 -92.9049 0.5632 -0.9140 -0.5996 1.2917 -1.0532 -0.2385 0.5632 -0.9140 -0.5996 -7.1742 1.1020 -0.1479 -13.8385 -12.7072 25.1568 -4.8982 6.2268 0.0763 -6.0784 -3251.8341 -1103.3764 -813.8034 43.3007 -67.4187 13.1106 8.3623 18.6084 15.4347 -699.3012 -656.6789 -320.3922 12.7461 0.9963 -0.0950 0 -695.0051756 5.136E-9 1.44E-5 0.9603801,-0.7830378,-0.1773422,0.4187222,-0.6795529,-0.4458099 C01 [X(C14H20O2)] 1.0888308 -0.1547117 0.2780923 @ 0.000017895 0.000038400 0.000023245 -0.000014139 -0.000015837 0.000004181 -0.000016438 0.000031803 -0.000076778 -0.000002104 -0.000018739 0.000022504 0.000012100 -0.000040215 0.000003429 0.000008724 0.000004199 -0.000021594 0.000018913 -0.000018561 -0.000003016 -0.000011577 -0.000034880 0.000006352 0.000011019 -0.000000091 0.000022542 -0.000004356 0.000032708 -0.000022503 -0.000015203 0.000000457 0.000009540 0.000011626 0.000010690 -0.000008617 0.000011181 0.000006415 0.000005389 -0.000004239 -0.000003666 0.000003953 -0.000005393 0.000000516 0.000017427 -0.000006000 0.000003845 0.000007247 0.000008651 -0.000013660 0.000010280 -0.000003703 -0.000010116 -0.000010277 -0.000007023 0.000007210 0.000010201 0.000002115 -0.000007492 -0.000002008 -0.000022193 0.000024262 0.000000101 0.000007587 0.000012451 -0.000002363 -0.000006954 0.000006236 0.000001419 0.000003391 0.000007521 0.000000821 -0.000004813 0.000005200 0.000002404 0.000006473 -0.000008246 0.000004560 -0.000007753 -0.000006154 -0.000004763 0.000014990 0.000005385 -0.000014198 0.000000429 -0.000007308 -0.000004026 -0.000004685 -0.000003418 -0.000006431 -0.000000412 -0.000009769 -0.000003162 -0.000003029 -0.000002166 0.000006248 0.000003362 -0.000001198 0.000000955 -0.000004484 0.000002207 0.000002400 0.000004850 0.000002062 0.000008495 0.000001193 -0.000000051 0.000006044 200.14859999999993 AuxInfo=1/0/N:9,10,8,16,14,15,12,13,6,7,4,5,11,3,1,2/E:(1,2)(5,6)(7,8)(11,12)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,13.3/rA:36OOCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4s5;s3;s3;s4;s5;s7;s11;s11;s12;s13;s14s15;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000221936 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:9,10,8,16,14,15,12,13,6,7,4,5,11,3,1,2/E:(1,2)(5,6)(7,8)(11,12)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,13.3/rA:36OOCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4s5;s3;s3;s4;s5;s7;s11;s11;s12;s13;s14s15;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25382.inp" -scrdir="/scratch/" chk=000221936-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000221936 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 16 16 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 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 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 (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| 0.000081 0.000018 0.014593 0.004440 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.704213e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1157.9981615600 200 464 200 60 60 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 36 36 36 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 0 200.14859999999993 AuxInfo=1/0/N:9,10,8,16,14,15,12,13,6,7,4,5,11,3,1,2/E:(1,2)(5,6)(7,8)(11,12)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,13.3/rA:36OOCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4s5;s3;s3;s4;s5;s7;s11;s11;s12;s13;s14s15;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.453147 0.000000 1.472713 1.471989 0.000000 1.488195 2.919951 2.547164 0.000000 2.892457 1.485127 2.490868 2.548914 0.000000 2.491684 2.453964 2.919835 1.546647 1.540099 0.000000 2.405225 2.408678 1.552304 3.779110 3.771541 4.157331 0.000000 2.495649 2.481921 1.546123 3.302135 3.158213 3.834179 2.549673 0.000000 2.526745 3.857368 3.348596 1.544101 3.263998 2.593044 4.736546 3.404485 0.000000 4.302504 2.402803 3.770655 3.927515 1.529208 2.566671 4.774321 4.452480 4.667948 0.000000 2.917358 2.953143 2.588515 4.120364 4.205563 4.294633 1.519336 3.934082 5.404969 4.961614 0.000000 3.972336 3.178941 3.435195 4.927301 4.378738 4.659665 2.554131 4.783874 6.292399 4.689286 1.418327 0.000000 3.178107 4.046819 3.455679 4.304208 5.077313 4.750412 2.553984 4.783413 5.620409 5.938482 1.418099 2.437598 0.000000 4.955451 4.364353 4.692060 5.749015 5.351955 5.390581 3.856438 6.120215 7.223399 5.471202 2.462870 1.413291 2.820142 0.000000 4.343061 5.033063 4.706982 5.223255 5.938162 5.469073 3.856341 6.119757 6.644518 6.575577 2.462748 2.820175 1.413275 2.443358 0.000000 5.114650 5.170106 5.221324 5.883870 6.063371 5.764003 4.370612 6.695365 7.385070 6.374480 2.851294 2.450716 2.450678 1.414455 1.414440 0.000000 2.026160 3.790437 3.363126 1.105349 3.477186 2.175593 4.321064 4.248781 2.157700 4.707714 4.367599 5.214015 4.199003 5.816804 4.924941 5.694348 0.000000 3.237480 2.129277 2.773214 2.812906 1.112647 2.189172 4.219263 2.857687 2.967149 2.172476 4.955694 5.270353 5.836804 6.349442 6.827787 7.058850 3.865046 0.000000 3.443588 3.422818 3.940845 2.183474 2.185952 1.107301 5.247879 4.647153 2.735055 2.852573 5.389663 5.695549 5.778930 6.334519 6.409417 6.672202 2.616791 2.534048 0.000000 2.803586 2.686238 3.267500 2.177929 2.154937 1.105669 4.166781 4.484967 3.515043 2.755428 3.906657 4.085921 4.254939 4.582924 4.734232 4.890268 2.397109 3.085810 1.794543 0.000000 3.352656 2.608097 2.147143 4.624831 4.070383 4.794154 1.105334 2.729496 5.475648 4.857253 2.167314 2.704548 3.408179 4.090848 4.587676 4.864445 5.288196 4.437255 5.857732 4.839783 0.000000 2.634343 3.355263 2.149258 4.115106 4.600977 4.829990 1.105347 2.713244 4.882432 5.748881 2.166972 3.415303 2.694980 4.592822 4.084443 4.864140 4.550880 4.903564 5.887157 4.918400 1.785375 0.000000 2.872554 2.742250 2.212498 3.168434 2.874956 3.584744 3.521572 1.102270 2.892848 4.172776 4.782100 5.534002 5.600073 6.826291 6.879942 7.419583 4.213137 2.223027 4.180767 4.444431 3.710330 3.762232 0.000000 3.434584 2.767662 2.180900 4.304540 3.639864 4.609267 2.727245 1.104180 4.457320 4.673764 4.176545 4.836003 5.223555 6.237043 6.542776 6.978773 5.265484 3.337386 5.434009 5.184170 2.444124 2.964796 1.785126 0.000000 2.676827 3.431322 2.182287 3.607477 4.097367 4.496939 2.847996 1.103536 3.522323 5.476722 4.252078 5.323110 4.855930 6.620407 6.249981 7.020037 4.393722 3.786883 5.288517 5.134805 3.176868 2.559775 1.786475 1.796975 0.000000 2.973858 3.657623 3.312551 2.220933 2.969453 2.817529 4.816876 3.001491 1.103665 4.318281 5.686030 6.474082 6.143816 7.528478 7.245496 7.878174 3.099253 2.323933 2.919229 3.878413 5.361761 5.041472 2.195888 3.934300 3.292530 0.000000 2.668439 4.446119 3.587931 2.181477 4.143237 3.530016 4.792931 3.450122 1.103565 5.618710 5.559378 6.630593 5.630310 7.590718 6.732197 7.640828 2.545002 3.827340 3.793901 4.340456 5.582491 4.683896 3.107978 4.534704 3.212640 1.790129 0.000000 3.449472 4.695112 4.365889 2.179582 3.848449 2.931960 5.747539 4.485747 1.106436 5.071791 6.272955 7.088782 6.385742 7.900749 7.274735 7.990135 2.424061 3.569780 2.660823 3.804961 6.509708 5.923274 3.884007 5.515360 4.614907 1.785338 1.790333 0.000000 4.476680 2.644138 4.034720 4.210809 2.171100 2.807410 4.765913 5.012590 5.231220 1.104217 4.614278 4.112113 5.530940 4.672274 5.961643 5.586378 4.806256 3.090448 3.203169 2.538895 4.888343 5.802301 4.925196 5.231861 5.995130 5.073024 6.148674 5.620192 0.000000 4.878398 2.638599 4.037420 4.720305 2.176658 3.518452 4.918343 4.488507 5.341901 1.103614 5.261599 4.887184 6.410260 5.776730 7.114436 6.842429 5.596763 2.505908 3.860553 3.759232 4.752181 5.912187 4.237332 4.449828 5.578063 4.822497 6.223564 5.848786 1.789544 0.000000 4.973590 3.384306 4.637548 4.290587 2.178853 2.845794 5.770804 5.199713 4.827243 1.105327 5.953625 5.712585 6.826270 6.394730 7.408482 7.218002 5.006298 2.528064 2.686010 3.134184 5.912487 6.696586 4.727552 5.499536 6.187872 4.451023 5.870614 5.005303 1.795994 1.794677 0.000000 4.336034 2.900906 3.466650 5.223692 4.135742 4.763442 2.750176 4.633122 6.479076 4.231629 2.173432 1.095801 3.429502 2.179129 3.915904 3.443385 5.700436 4.962647 5.763028 4.318121 2.505763 3.743034 5.323866 4.483453 5.330752 6.477312 6.899656 7.303158 3.722125 4.205592 5.303688 0.000000 2.951196 4.423249 3.503187 4.130979 5.371104 4.920353 2.750586 4.632863 5.268074 6.442593 2.173616 3.429817 1.095884 3.915955 2.178784 3.443177 3.938735 5.984567 5.908844 4.599191 3.732059 2.488181 5.445803 5.199730 4.468789 5.878154 5.080310 6.041578 6.178555 6.948017 7.276837 4.332830 0.000000 5.869589 4.934083 5.494698 6.555847 5.832603 5.988521 4.730761 6.882350 8.028281 5.667668 3.452620 2.177764 3.916515 1.096387 3.438557 2.180123 6.665551 6.855357 6.857506 5.140068 4.793297 5.543714 7.534083 6.902767 7.479728 8.264155 8.483294 8.666915 4.763958 5.883644 6.552679 2.507823 5.012325 0.000000 4.931480 5.960206 5.517273 5.719513 6.766941 6.113556 4.730639 6.881576 7.082894 7.469224 3.452468 3.916524 2.177782 3.438509 1.096362 2.180046 5.232783 7.629383 6.979922 5.378216 5.536023 4.783828 7.620317 7.389155 6.889406 7.800960 7.077168 7.629504 6.861934 8.080543 8.235843 5.012248 2.507299 4.347079 0.000000 6.106873 6.164618 6.285671 6.765135 6.961536 6.578460 5.466865 7.775174 8.285310 7.152628 3.947558 3.445226 3.445153 2.183024 2.182951 1.096272 6.474895 7.994278 7.405891 5.622189 5.939423 5.939124 8.471954 8.065716 8.100200 8.824277 8.562131 8.811340 6.275796 7.651052 7.929814 4.350585 4.350220 2.514983 2.514798 0.000000 C14H20O2 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 0 200.14859999999993 AuxInfo=1/0/N:9,10,8,16,14,15,12,13,6,7,4,5,11,3,1,2/E:(1,2)(5,6)(7,8)(11,12)(15,16)/CRV:4.3,5.3,6.3,7.3,8.3,13.3/rA:36OOCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2;s4s5;s3;s3;s4;s5;s7;s11;s11;s12;s13;s14s15;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8155805 0.3618983 0.3355867 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= 9316 NPrTT= 46756 LenC2= 8744 LenP2D= 28875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.10D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 197 197 197 197 197 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -694.668648384608 -694.780115659485 -0.111467274877 -694.992704296130 -0.212588636645 -694.999203471869 -0.006499175739 -695.005041006547 -0.005837534678 -695.005238629792 -0.000197623245 -695.005266938286 -0.000028308494 -695.005270472123 -0.000003533837 -695.005158666780 0.000111805343 -695.005159136874 -0.000000470094 -695.005159071956 0.000000064917 -695.005159193757 -0.000000121801 -695.005159197824 -0.000000004067 -695.005159198055 -0.000000000231 -695.005159198116 -0.000000000061 -695.005159198111 0.000000000005 -695.005159198 16 6.913818686642e+02 -3.934902931172e+03 1.390517741750e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216608. IVT= 141358 IEndB= 141358 NGot= 402653184 MDV= 200496777 LenX= 200496777 LenY= 200456336 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= 20100 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085736. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 8.40D-15 1.00D-09 XBig12= 2.04D+02 6.15D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.40D-15 1.00D-09 XBig12= 4.86D+01 1.12D+00. 108 vectors produced by pass 2 Test12= 8.40D-15 1.00D-09 XBig12= 1.57D-01 5.95D-02. 108 vectors produced by pass 3 Test12= 8.40D-15 1.00D-09 XBig12= 2.40D-05 6.25D-04. 54 vectors produced by pass 4 Test12= 8.40D-15 1.00D-09 XBig12= 3.20D-09 6.09D-06. 3 vectors produced by pass 5 Test12= 8.40D-15 1.00D-09 XBig12= 2.33D-13 4.15D-08. 2 vectors produced by pass 6 Test12= 8.40D-15 1.00D-09 XBig12= 2.30D-16 1.16D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 491 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.332 -9.943 150.736 16.661 5.402 135.549 252.287 -21.295 275.446 44.215 23.017 239.449 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2407.400S Fri Dec 1 09:13:39 2017 -18.75652 -18.75345 -9.99815 -9.95251 -9.95152 -9.89883 -9.89618 -9.89177 -9.89150 -9.89092 -9.89084 -9.88890 -9.88721 -9.88700 -9.88550 -9.88502 -0.95593 -0.89498 -0.76273 -0.74222 -0.69084 -0.67644 -0.66250 -0.65687 -0.62287 -0.61112 -0.55864 -0.54682 -0.52844 -0.51086 -0.47646 -0.45263 -0.44354 -0.42587 -0.40902 -0.39905 -0.39332 -0.38886 -0.38522 -0.37558 -0.36456 -0.35851 -0.35604 -0.34723 -0.33798 -0.33477 -0.33357 -0.32082 -0.31635 -0.30574 -0.30030 -0.29500 -0.28846 -0.28028 -0.27335 -0.24865 -0.21139 -0.20548 -0.20393 -0.20004 -0.02239 -0.02039 0.06221 0.06650 0.07189 0.09106 0.09777 0.10355 0.11065 0.11831 0.12353 0.12531 0.13582 0.14029 0.14328 0.14475 0.15077 0.15202 0.15588 0.16237 0.16823 0.16941 0.17599 0.18061 0.18808 0.19085 0.19924 0.20166 0.20797 0.21051 0.22195 0.22531 0.23548 0.23824 0.24581 0.25609 0.26501 0.27707 0.28264 0.28857 0.29724 0.30030 0.31691 0.32196 0.32377 0.33538 0.34235 0.34588 0.35392 0.35504 0.36189 0.37302 0.38108 0.38351 0.39040 0.39156 0.39747 0.40253 0.41395 0.42196 0.42556 0.43695 0.44748 0.45425 0.46493 0.47143 0.47861 0.48697 0.49758 0.50511 0.51953 0.56061 0.58086 0.58706 0.60387 0.62985 0.63937 0.66312 0.67833 0.68060 0.70083 0.75834 0.76396 0.82217 0.82687 0.86607 0.89427 0.91649 0.91959 0.92500 0.94523 0.95056 0.96318 0.98363 0.99238 0.99434 1.00097 1.01707 1.03932 1.04625 1.06875 1.08354 1.08749 1.10301 1.11163 1.12079 1.13756 1.15121 1.16776 1.17702 1.19888 1.21859 1.23457 1.25057 1.27769 1.28735 1.29179 1.34983 1.36465 1.43713 1.46213 1.51798 1.79099 1.84600 22.33722 22.44928 22.51581 22.54989 22.57092 22.57260 22.61291 22.64177 22.65596 22.65944 22.66722 22.69462 22.70730 22.79703 41.57625 41.60236 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 O O 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 -0.285725 -0.284881 0.366297 -0.052332 0.010079 -0.406359 -0.627774 -0.699527 -0.700252 -0.724303 0.506764 -0.388861 -0.390661 -0.238065 -0.236386 -0.246229 0.225075 0.189779 0.192907 0.236637 0.214071 0.213872 0.209917 0.227068 0.228979 0.209016 0.236508 0.215192 0.230828 0.230926 0.203946 0.237849 0.235813 0.218988 0.218858 0.221990 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 O O C C C C C C C C C C C C C C -0.285725 -0.284881 0.366297 0.172743 0.199858 0.023184 -0.199831 -0.033564 -0.039536 -0.058603 0.506764 -0.151013 -0.154848 -0.019077 -0.017528 -0.024239 0.00000 1.08715411e+00 1.44115499e-01 -2.90332791e-01 1.63331781e+02 -9.94283384e+00 1.50735824e+02 1.66608518e+01 5.40181366e+00 1.35549317e+02 -3.4253 0.0005 0.0007 0.0007 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