Gaussian 09 GINC-KIMIK2075 CBGUSER 000266871 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 304.2115999999998 0 1 AuxInfo=1/0/N:24,23,22,20,21,18,19,16,17,13,14,11,9,7,15,12,10,8,6,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:42OOOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s3s7;s6;s1;s8s9;s2;s10;s10;s4;s13s15;s14s15;s12;s12;s18;s19;s20s21;s3;s4;s7;s9;s11;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15520.inp" -scrdir="/scratch/" chk=000266871.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 000266871 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 4 5 5 6 7 7 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 23 23 23 24 24 24 5 10 6 12 8 23 15 24 6 7 9 8 25 11 11 26 13 14 27 18 19 16 28 17 29 16 17 30 31 20 32 21 33 22 34 22 35 36 37 38 39 40 41 42 1.3762 1.4106 1.3989 1.3922 1.3718 1.4495 1.3766 1.4483 1.415 1.4002 1.4003 1.4013 1.0844 1.412 1.3902 1.0918 1.4049 1.3955 1.0872 1.3988 1.4076 1.3875 1.0902 1.3988 1.0901 1.4149 1.401 1.0888 1.0855 1.3986 1.0857 1.3922 1.0867 1.3972 1.0896 1.4029 1.0897 1.0863 1.0938 1.0938 1.0981 1.0984 1.0939 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 5 6 8 15 1 1 6 2 2 5 5 5 8 3 3 7 6 6 11 1 1 13 8 8 9 2 2 18 10 10 16 10 10 17 4 4 16 13 13 15 14 14 15 12 12 20 12 12 21 18 18 22 19 19 22 20 20 21 3 3 3 37 37 38 4 4 4 40 40 41 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 10 12 23 24 6 7 7 5 9 9 8 25 25 7 11 11 11 26 26 13 14 14 9 27 27 18 19 19 16 28 28 17 29 29 16 17 17 15 30 30 15 31 31 20 32 32 21 33 33 22 34 34 22 35 35 21 36 36 37 38 39 38 39 39 40 41 42 41 42 42 118.0099 117.3656 118.2175 117.9086 114.6606 124.9586 120.3708 120.6023 118.5098 120.5782 117.8537 120.3655 121.7801 124.9934 112.5981 122.4082 119.875 119.0443 121.0782 120.0591 116.6124 123.0164 118.9121 119.525 121.5628 124.9424 112.5978 122.4497 118.456 120.045 121.496 118.6678 120.1361 121.191 112.2756 125.5708 122.1529 118.9605 121.7135 119.3235 118.7452 119.654 121.6005 118.0367 121.0652 120.8979 118.1124 119.8109 122.0762 120.7255 119.3734 119.9011 120.6152 119.627 119.7577 120.0604 120.1122 119.8273 110.3074 110.2868 101.6709 112.0079 111.043 111.0694 101.656 110.3899 110.3778 110.9062 110.985 112.0657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 5 5 12 12 6 6 23 23 8 8 8 24 24 15 15 15 1 1 7 7 1 1 6 6 2 2 5 5 5 5 25 25 3 3 7 7 6 6 26 26 1 1 14 14 1 1 13 13 2 2 19 19 2 2 18 18 10 10 28 28 10 10 29 29 4 4 17 17 4 4 16 16 12 12 32 32 12 12 33 33 18 18 34 34 19 19 35 35 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 5 5 10 10 6 6 12 12 8 8 23 23 23 15 15 24 24 24 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 6 7 13 14 5 9 18 19 7 11 37 38 39 16 17 40 41 42 2 9 2 9 8 25 8 25 11 26 11 26 3 11 3 11 9 27 9 27 8 27 8 27 16 28 16 28 17 29 17 29 20 32 20 32 21 33 21 33 15 30 15 30 15 31 15 31 13 30 13 30 14 31 14 31 22 34 22 34 22 35 22 35 21 36 21 36 20 36 20 36 175.353 -5.8024 -72.9014 113.3213 87.1375 -99.2166 4.7208 -176.4169 0.5001 -179.6925 61.8349 -62.4139 179.6998 -178.0864 2.2277 179.0489 61.3138 -63.1306 -7.8191 178.6669 173.2784 -0.2355 -178.9242 0.7744 -0.1413 179.5574 -173.149 6.2912 0.4985 179.9386 -179.9454 0.2652 0.3605 -179.4289 -179.8216 0.2798 -0.0085 -179.9071 -0.3743 179.5222 -179.8029 0.0936 -173.4831 5.8844 -0.1198 179.2477 173.3823 -5.8056 -0.1937 -179.3817 178.7139 -1.3929 -0.0414 179.8518 -178.8352 1.4313 0.0597 -179.6738 0.2438 179.6513 -179.1141 0.2934 0.3693 -179.4311 179.5484 -0.252 -179.7618 0.8163 -0.0636 -179.4854 179.4066 -0.7971 -0.2501 179.5462 -0.0351 -179.9583 -179.9285 0.1484 -0.0018 -179.9486 179.7253 -0.2215 0.0916 -179.9408 -179.9857 -0.018 -0.0725 179.9598 179.8743 -0.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 252 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 42 42 42 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= 83994 LenC2= 13666 LenP2D= 42424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.97D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00382 0.01038 0.01053 0.01783 0.01924 0.01974 0.01977 0.01998 0.02007 0.02008 0.02021 0.02032 0.02037 0.02040 0.02064 0.02068 0.02077 0.02079 0.02080 0.02090 0.02093 0.02102 0.02107 0.02108 0.02115 0.02119 0.02124 0.02128 0.02135 0.02142 0.02162 0.02165 0.02356 0.02553 0.09911 0.09993 0.10591 0.10595 0.14750 0.15972 0.15982 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16012 0.16015 0.16023 0.16052 0.16198 0.16704 0.20956 0.22000 0.22013 0.22098 0.22414 0.23086 0.23508 0.23837 0.23976 0.24367 0.24493 0.24825 0.25001 0.25001 0.25021 0.25943 0.27704 0.30546 0.32389 0.33864 0.33894 0.34341 0.34372 0.34380 0.34418 0.34612 0.34793 0.34804 0.34848 0.34872 0.34969 0.35144 0.35218 0.35249 0.35342 0.35417 0.35735 0.36469 0.38412 0.40178 0.40675 0.41241 0.41670 0.41868 0.41972 0.43450 0.43885 0.44691 0.44749 0.45197 0.45456 0.45545 0.45808 0.45864 0.45966 0.46451 0.46702 0.46958 0.47809 0.48643 0.50384 0.51813 0.52764 RFO step: Lambda=-4.26769967D-08. 1 2 0.00071919 0.00000025 0.00000017 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 2.66193 2.68977 2.67698 2.68075 2.65188 2.76814 2.65428 2.76702 2.67888 2.67468 2.66644 2.67516 2.06535 2.67931 2.65755 2.06747 2.67680 2.65858 2.06555 2.67005 2.66988 2.65685 2.06803 2.67148 2.06728 2.68113 2.67800 2.06749 2.06687 2.67107 2.06826 2.66542 2.06759 2.67159 2.07122 2.67612 2.07080 2.06959 2.09308 2.09308 2.07816 2.07829 2.09312 2.09343 2.10456 2.09254 2.05162 2.04861 2.03285 2.14629 2.10220 2.12140 2.07224 2.08423 2.08157 2.07783 2.12378 2.16370 2.01441 2.10508 2.11003 2.06264 2.11041 2.13545 2.03631 2.10692 2.08304 2.07782 2.12233 2.15712 2.01143 2.11405 2.08381 2.10058 2.09868 2.09396 2.07698 2.11217 2.01131 2.17714 2.09472 2.09934 2.11300 2.07074 2.08746 2.07898 2.11674 2.07527 2.10232 2.10559 2.08138 2.07690 2.12491 2.10820 2.08010 2.09489 2.10354 2.08379 2.09585 2.08393 2.09964 2.09961 1.94350 1.94315 1.83493 1.91206 1.91469 1.91411 1.83526 1.94297 1.94419 1.91427 1.91372 1.91201 2.68268 -0.52399 -0.78711 2.45576 1.27819 -1.97459 0.17218 -3.00564 0.00752 -3.13406 1.06014 -1.07929 3.13245 -3.11465 0.02144 3.13150 1.05977 -1.07997 -0.15465 3.09888 3.05026 0.02060 -3.09410 0.04450 -0.02007 3.11852 -3.03819 0.08857 -0.00537 3.12139 -3.13715 0.00442 0.00752 -3.13410 -3.13106 0.00885 0.01055 -3.13272 -0.01007 3.13325 -3.13643 0.00689 -3.05440 0.07058 -0.01810 3.10688 3.05357 -0.07517 0.01149 -3.11724 3.10486 -0.03475 0.00154 -3.13807 -3.10760 0.03622 -0.00125 -3.14062 0.00979 3.13519 -3.11520 0.01019 0.00342 -3.13702 3.13189 -0.00855 3.14132 0.01554 0.00495 -3.12083 3.13574 -0.00703 -0.01159 3.12882 -0.00065 -3.14025 3.13895 -0.00064 0.00007 -3.14059 3.13937 -0.00129 -0.00050 -3.14079 3.13909 -0.00121 0.00079 3.14109 3.14144 -0.00144 0.00007 -0.00001 -0.00006 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -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 -0.00002 0.00005 0.00002 0.00003 -0.00002 -0.00001 0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 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 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 -0.00004 -0.00004 0.00005 0.00009 -0.00003 0.00005 -0.00003 -0.00001 -0.00003 0.00003 0.00001 -0.00003 -0.00003 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00006 0.00004 0.00008 0.00009 -0.00011 0.00005 0.00007 0.00013 -0.00009 -0.00004 -0.00005 0.00006 -0.00001 0.00000 -0.00004 0.00004 0.00001 0.00000 -0.00001 0.00003 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0.00000 0.00003 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00000 0.00003 0.00001 -0.00001 -0.00003 -0.00001 0.00002 -0.00077 -0.00073 0.00084 0.00084 0.00037 0.00030 0.00001 -0.00007 -0.00009 -0.00004 0.00010 0.00008 0.00008 -0.00019 -0.00030 0.00029 0.00031 0.00029 -0.00001 0.00006 -0.00004 0.00002 -0.00003 -0.00005 0.00001 -0.00001 0.00002 0.00007 -0.00004 0.00001 0.00003 -0.00003 0.00004 -0.00001 -0.00004 -0.00004 0.00001 0.00001 0.00002 0.00003 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00010 -0.00007 -0.00002 0.00001 0.00007 0.00006 -0.00001 -0.00002 0.00002 0.00003 0.00001 0.00001 0.00003 0.00004 0.00003 0.00004 -0.00011 -0.00012 -0.00001 -0.00001 0.00010 0.00009 -0.00002 -0.00003 0.00003 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00003 0.00002 -0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00022 -0.00005 -0.00016 0.00007 0.00003 -0.00006 0.00001 -0.00006 0.00000 -0.00005 0.00009 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00005 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00019 0.00004 0.00008 -0.00012 0.00002 0.00012 0.00019 -0.00011 -0.00009 -0.00008 0.00015 -0.00007 -0.00004 -0.00001 0.00006 0.00002 -0.00004 0.00002 0.00012 -0.00011 -0.00002 -0.00002 -0.00004 0.00006 -0.00003 -0.00004 0.00006 0.00001 0.00000 0.00000 0.00002 -0.00009 0.00007 -0.00003 0.00000 0.00003 -0.00001 0.00003 -0.00001 -0.00002 0.00005 -0.00003 -0.00003 0.00002 0.00002 -0.00004 0.00001 0.00003 0.00000 0.00004 -0.00004 -0.00001 0.00001 0.00000 0.00002 -0.00005 0.00002 0.00002 0.00002 0.00003 0.00004 -0.00006 -0.00005 0.00004 0.00004 0.00001 -0.00008 -0.00004 0.00003 -0.00022 -0.00004 0.00094 0.00099 -0.00017 -0.00026 0.00030 0.00014 -0.00012 -0.00001 0.00008 0.00001 0.00004 -0.00030 -0.00043 0.00051 0.00055 0.00048 0.00011 0.00020 -0.00006 0.00003 -0.00015 -0.00013 0.00003 0.00005 0.00000 0.00007 -0.00007 0.00000 0.00005 -0.00006 0.00003 -0.00008 -0.00008 -0.00007 0.00003 0.00004 0.00004 0.00003 -0.00003 -0.00004 0.00001 0.00006 -0.00005 0.00000 -0.00007 -0.00006 -0.00002 -0.00002 -0.00017 -0.00017 0.00000 0.00001 0.00013 0.00013 -0.00003 -0.00003 0.00007 0.00004 0.00003 0.00000 0.00007 0.00008 0.00006 0.00007 -0.00015 -0.00012 -0.00002 0.00001 0.00009 0.00008 -0.00004 -0.00005 0.00002 0.00002 0.00002 0.00002 0.00003 0.00000 0.00003 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 2.66215 2.68972 2.67682 2.68082 2.65190 2.76808 2.65429 2.76696 2.67888 2.67463 2.66653 2.67517 2.06533 2.67930 2.65756 2.06747 2.67680 2.65862 2.06554 2.67000 2.66990 2.65686 2.06804 2.67149 2.06728 2.68114 2.67798 2.06748 2.06686 2.67109 2.06824 2.66544 2.06757 2.67159 2.07122 2.67612 2.07080 2.06959 2.09307 2.09308 2.07817 2.07830 2.09312 2.09342 2.10456 2.09273 2.05166 2.04869 2.03273 2.14631 2.10231 2.12159 2.07214 2.08415 2.08149 2.07798 2.12371 2.16366 2.01440 2.10513 2.11005 2.06261 2.11043 2.13557 2.03620 2.10691 2.08301 2.07778 2.12239 2.15710 2.01139 2.11411 2.08381 2.10057 2.09868 2.09398 2.07689 2.11224 2.01128 2.17714 2.09475 2.09932 2.11302 2.07073 2.08744 2.07903 2.11672 2.07524 2.10234 2.10560 2.08134 2.07691 2.12494 2.10819 2.08014 2.09485 2.10353 2.08380 2.09585 2.08395 2.09959 2.09964 1.94352 1.94317 1.83496 1.91209 1.91462 1.91406 1.83530 1.94301 1.94420 1.91419 1.91368 1.91204 2.68246 -0.52402 -0.78617 2.45675 1.27802 -1.97485 0.17248 -3.00550 0.00739 -3.13407 1.06023 -1.07929 3.13249 -3.11495 0.02102 3.13200 1.06032 -1.07949 -0.15454 3.09908 3.05020 0.02063 -3.09424 0.04437 -0.02004 3.11858 -3.03819 0.08864 -0.00544 3.12139 -3.13711 0.00435 0.00754 -3.13418 -3.13114 0.00878 0.01058 -3.13269 -0.01003 3.13328 -3.13646 0.00685 -3.05439 0.07063 -0.01815 3.10688 3.05350 -0.07522 0.01147 -3.11726 3.10469 -0.03492 0.00154 -3.13807 -3.10747 0.03635 -0.00128 -3.14065 0.00986 3.13522 -3.11518 0.01018 0.00349 -3.13694 3.13195 -0.00848 3.14118 0.01543 0.00492 -3.12083 3.13583 -0.00695 -0.01164 3.12877 -0.00063 -3.14023 3.13898 -0.00062 0.00010 -3.14058 3.13940 -0.00128 -0.00052 -3.14081 3.13906 -0.00122 0.00079 3.14108 3.14147 -0.00144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000011 0.002868 0.000719 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.310589e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 4 5 5 6 7 7 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 23 23 23 24 24 24 5 10 6 12 8 23 15 24 6 7 9 8 25 11 11 26 13 14 27 18 19 16 28 17 29 16 17 30 31 20 32 21 33 22 34 22 35 36 37 38 39 40 41 42 1.4086 1.4234 1.4166 1.4186 1.4033 1.4648 1.4046 1.4642 1.4176 1.4154 1.411 1.4156 1.0929 1.4178 1.4063 1.0941 1.4165 1.4069 1.093 1.4129 1.4128 1.4059 1.0944 1.4137 1.094 1.4188 1.4171 1.0941 1.0937 1.4135 1.0945 1.4105 1.0941 1.4137 1.096 1.4161 1.0958 1.0952 1.1076 1.1076 1.0997 1.0998 1.1076 1.1078 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 5 6 8 15 1 1 6 2 2 5 5 5 8 3 3 7 6 6 11 1 1 13 8 8 9 2 2 18 10 10 16 10 10 17 4 4 16 13 13 15 14 14 15 12 12 20 12 12 21 18 18 22 19 19 22 20 20 21 3 3 3 37 37 38 4 4 4 40 40 41 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 10 12 23 24 6 7 7 5 9 9 8 25 25 7 11 11 11 26 26 13 14 14 9 27 27 18 19 19 16 28 28 17 29 29 16 17 17 15 30 30 15 31 31 20 32 32 21 33 33 22 34 34 22 35 35 21 36 36 37 38 39 38 39 39 40 41 42 41 42 42 120.5826 119.8936 117.5489 117.3767 116.4739 122.9734 120.447 121.5475 118.7307 119.4178 119.2651 119.051 121.6837 123.9709 115.4171 120.612 120.896 118.1807 120.9178 122.352 116.6719 120.7179 119.3492 119.0503 121.6004 123.594 115.2467 121.1263 119.3932 120.3541 120.2457 119.9753 119.0019 121.0185 115.2397 124.7407 120.0188 120.2833 121.0658 118.6446 119.6027 119.1169 121.2803 118.9044 120.4543 120.6412 119.254 118.9976 121.7483 120.7907 119.1808 120.0284 120.524 119.3925 120.0835 119.4006 120.3003 120.2991 111.3543 111.3343 105.1337 109.5529 109.7034 109.6706 105.1528 111.3242 111.3941 109.6793 109.648 109.5501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 5 5 12 12 6 6 23 23 8 8 8 24 24 15 15 15 1 1 7 7 1 1 6 6 2 2 5 5 5 5 25 25 3 3 7 7 6 6 26 26 1 1 14 14 1 1 13 13 2 2 19 19 2 2 18 18 10 10 28 28 10 10 29 29 4 4 17 17 4 4 16 16 12 12 32 32 12 12 33 33 18 18 34 34 19 19 35 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 5 5 10 10 6 6 12 12 8 8 23 23 23 15 15 24 24 24 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 6 7 13 14 5 9 18 19 7 11 37 38 39 16 17 40 41 42 2 9 2 9 8 25 8 25 11 26 11 26 3 11 3 11 9 27 9 27 8 27 8 27 16 28 16 28 17 29 17 29 20 32 20 32 21 33 21 33 15 30 15 30 15 31 15 31 13 30 13 30 14 31 14 31 22 34 22 34 22 35 22 35 21 36 21 36 20 36 20 153.706 -30.0223 -45.098 140.7049 73.235 -113.1355 9.8651 -172.2104 0.4306 -179.5683 60.7418 -61.839 179.4762 -178.4563 1.2287 179.4216 60.7204 -61.878 -8.8608 177.5525 174.7672 1.1805 -177.2786 2.5497 -1.15 178.6782 -174.0757 5.0747 -0.3078 178.8426 -179.7457 0.2531 0.4307 -179.5705 -179.3965 0.5072 0.6046 -179.4918 -0.577 179.5219 -179.704 0.3948 -175.0044 4.0437 -1.037 178.0112 174.9566 -4.3067 0.6584 -178.6048 177.8953 -1.9912 0.0883 -179.7982 -178.0524 2.0754 -0.0719 -179.9442 0.5612 179.6329 -178.488 0.5837 0.1962 -179.7379 179.4443 -0.4898 179.9845 0.8905 0.2835 -178.8105 179.6648 -0.4026 -0.6643 179.2683 -0.0375 -179.9232 179.8489 -0.0368 0.004 -179.9424 179.8726 -0.0738 -0.0284 -179.9542 179.8563 -0.0695 0.0454 179.9712 179.9915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2115999999998 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2.169663 3.438689 1.095820 2.182207 10.681415 10.740427 8.461509 6.644298 8.930666 8.048284 6.490017 9.793568 8.541351 5.022842 2.524129 4.348292 0.000000 6.086648 5.330618 9.831145 10.549701 6.647326 6.219668 7.839908 8.563286 7.121679 7.095940 8.251148 3.915377 8.370831 6.968637 9.295168 9.382259 8.160161 3.449649 3.446404 2.181843 2.183989 1.095180 10.442874 10.795274 8.338445 7.113441 9.049917 8.689725 6.109079 10.377567 8.318716 4.355865 4.364634 2.514793 2.517969 0.000000 4.985735 6.497938 2.134042 6.555435 4.205004 5.175489 2.856057 2.773780 5.115493 4.760913 4.091636 7.388464 4.293937 5.658255 5.722946 4.839624 6.093927 7.327866 8.641973 8.556232 9.696552 9.666879 1.107608 7.689210 2.366444 6.125165 4.523546 3.967022 6.291478 4.964297 6.979337 6.510939 8.891106 8.766815 10.671644 10.621845 0.000000 4.978648 6.539364 2.133798 7.139904 4.218857 5.183188 2.865309 2.781239 5.122359 4.956477 4.100610 7.155750 4.992123 5.594379 6.205104 5.639561 6.191410 6.754080 8.505175 7.838380 9.378425 9.091227 1.107612 8.038498 2.367171 6.134311 4.533967 4.928685 5.947447 6.046990 6.916408 5.792131 8.965877 7.838284 10.421769 9.957139 1.809630 0.000000 6.315997 7.513869 2.048474 8.181847 5.356398 6.108091 3.947407 3.328846 5.713251 6.299429 4.433015 8.347199 6.022441 7.112347 7.378994 6.600941 7.619962 8.104045 9.691635 9.289656 10.692189 10.520608 1.099714 9.212469 3.666611 6.612419 4.498104 5.697078 7.585767 6.744889 8.416598 7.152157 10.030819 9.356448 11.722131 11.440704 1.804855 1.804494 0.000000 7.501272 10.100878 10.029750 2.048267 8.464659 9.748855 8.414622 9.665192 10.833819 6.100738 10.807926 10.290573 5.720793 5.368495 3.328513 4.432225 3.961618 10.361271 10.742876 10.880950 11.242412 11.312818 9.117942 1.099783 7.546106 11.806272 11.758236 6.605142 6.074174 4.488730 3.683037 10.214120 10.874677 11.128567 11.748412 11.868041 8.314227 8.775272 9.824513 0.000000 6.469239 8.985951 9.783329 2.133166 7.622522 8.819918 7.838337 9.194481 10.033871 5.168145 10.211671 8.998103 5.119078 4.223265 2.770595 4.083165 2.874046 9.063527 9.324882 9.449927 9.699534 9.763453 9.063641 1.107631 7.095347 10.946454 11.234299 6.115028 4.769571 4.503901 2.387928 9.048031 9.494377 9.721965 10.147750 10.256498 8.351737 8.644445 9.912067 1.804663 0.000000 6.512017 9.241723 9.059179 2.134156 7.485306 8.816592 7.403192 8.684168 9.903583 5.180293 9.857855 9.301383 5.142259 4.227501 2.779952 4.105009 2.875092 9.164844 9.870281 9.614178 10.284452 10.166559 8.140952 1.107793 6.496176 10.903287 10.822166 6.149762 4.773178 4.535343 2.377802 8.939509 10.167446 9.735925 10.884801 10.686060 7.495272 7.623720 8.884770 1.804449 1.809766 0.000000 0.2525594 0.1556620 0.1055994 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= 264 264 264 264 264 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 83994 LenC2= 13625 LenP2D= 42166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.14D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 264 265 265 265 265 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1072.04802624544 -1072.15056461547 -0.102538370023 -1072.29916209271 -0.148597477245 -1071.71436748040 0.584794612308 -1072.30596708317 -0.591599602766 -1072.37382704612 -0.067859962946 -1072.37432012430 -0.000493078182 -1072.37443744555 -0.000117321251 -1072.37444255433 -0.000005108785 -1072.37435196929 0.000090585041 -1072.37435728255 -0.000005313258 -1072.37435437025 0.000002912302 -1072.37435819738 -0.000003827125 -1072.37435829280 -0.000000095422 -1072.37435829385 -0.000000001057 -1072.37435829394 -0.000000000085 -1072.37435829402 -0.000000000082 -1072.37435829 17 1.068277720575e+03 -6.343302228134e+03 2.281866032916e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250474 IEndB= 250474 NGot= 402653184 MDV= 402495803 LenX= 402495803 LenY= 402419186 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.71363082e+00 6.18113528e-02 -1.17911664e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001393270 0.011457072 0.001097914 0.003990696 -0.002791853 0.006043017 0.003971474 -0.014434984 -0.003074226 0.011204289 0.000580620 0.003146732 -0.018827442 -0.004254483 0.004439609 0.003369869 -0.008759822 0.003268463 0.003690210 -0.001305377 -0.001778706 -0.013783015 -0.003970905 0.002616578 -0.004960846 0.002225154 0.001824439 -0.007701569 0.004602662 -0.000899238 -0.000325170 -0.001809697 -0.000766122 -0.003258957 0.007957422 0.012522743 -0.005633137 -0.003181999 0.003658821 -0.003012581 -0.000093780 -0.000865409 0.003713374 -0.006125020 0.011094223 0.001180819 -0.000023216 -0.000703632 0.003706047 0.003277148 -0.005578476 0.003307360 -0.004401103 -0.000409298 -0.000027537 -0.000272634 -0.002306496 -0.000559534 -0.000459808 -0.009954567 -0.005724118 0.009551419 0.003566150 -0.005013689 0.007224065 -0.005731356 -0.006197185 -0.012343848 -0.000174446 0.010325212 -0.003099791 0.009239469 0.005052768 0.000693349 -0.001279750 -0.001329833 0.000846243 0.001127152 0.000111480 -0.003895660 -0.000654401 -0.001297272 -0.000711099 0.002328059 -0.002605455 0.000430058 -0.000268435 0.002992623 0.000080242 0.001007588 0.002209513 0.002713947 -0.004338276 0.002515360 -0.004793208 -0.001663578 0.000884203 -0.000843088 0.004346064 -0.000020521 -0.000633679 -0.004402707 -0.002025685 0.003520266 0.001609748 -0.002879624 0.004021255 -0.003819928 0.007751413 0.002991756 0.003907985 0.005400092 0.004420886 -0.006086283 0.008127396 0.000436651 -0.001946822 0.002489878 0.004234838 -0.006760238 -0.001989444 0.007872924 -0.003979933 -0.000214732 -0.000932920 -0.009402431 0.018827442 0.005210574 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1072.38681013842 -1072.38682787314 -0.000017734720 -1072.38682766342 0.000000209719 -1072.38682798086 -0.000000317434 -1072.38682798983 -0.000000008972 -1072.38682799206 -0.000000002231 -1072.38682799213 -0.000000000072 -1072.38682799214 -0.000000000014 -1072.38682799 8 1.067140893825e+03 -6.299688814084e+03 2.260744985244e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250474 IEndB= 250474 NGot= 402653184 MDV= 402495803 LenX= 402495803 LenY= 402419186 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.804870 -18.797071 -18.796749 -18.792874 -9.976756 -9.971838 -9.969917 -9.967634 -9.960997 -9.959216 -9.955711 -9.954413 -9.916917 -9.916501 -9.915084 -9.914202 -9.913464 -9.913330 -9.906326 -9.902048 -9.901194 -9.898382 -9.896285 -9.895189 -0.990566 -0.972578 -0.972420 -0.969870 -0.790869 -0.779270 -0.765399 -0.706320 -0.694956 -0.688927 -0.680168 -0.670270 -0.662475 -0.644321 -0.626393 -0.579176 -0.568439 -0.561473 -0.542292 -0.537984 -0.521689 -0.502130 -0.487744 -0.479834 -0.466157 -0.448415 -0.440324 -0.437752 -0.417467 -0.416934 -0.411238 -0.409311 -0.401670 -0.392827 -0.389322 -0.388128 -0.381762 -0.378743 -0.375250 -0.369150 -0.358361 -0.351009 -0.346285 -0.334569 -0.329650 -0.326948 -0.318045 -0.312659 -0.310212 -0.294144 -0.288797 -0.286040 -0.278438 -0.269657 -0.257672 -0.238306 -0.221602 -0.219400 -0.198386 -0.189631 -0.180026 -0.049982 -0.043855 -0.031582 -0.029942 -0.022883 -0.018032 0.038140 0.040012 0.045203 0.080748 0.083848 0.086622 0.090137 0.094248 0.105377 0.111350 0.115060 0.129446 0.137609 0.138294 0.140179 0.144602 0.146756 0.148768 0.154107 0.156439 0.161113 0.163468 0.164843 0.166373 0.172214 0.177056 0.186852 0.192572 0.195635 0.205255 0.217460 0.225593 0.226266 0.229079 0.235886 0.240878 0.258301 0.259995 0.265083 0.267630 0.282355 0.285143 0.287025 0.289481 0.291070 0.292208 0.298289 0.299579 0.309405 0.319434 0.322915 0.329808 0.337312 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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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 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 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 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 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13226 0.85940 0.93841 0.91472 1.05406 1.09060 1.30605 0.24816 0.29263 0.45430 1.13226 0.85942 0.93855 0.91263 1.22505 1.06811 1.15634 0.38968 0.24183 0.37619 1.13233 0.85935 0.94558 0.90261 1.05337 1.11327 1.26205 0.22802 0.33528 0.43023 1.13233 0.85936 0.94516 0.90266 1.04231 1.19737 1.18928 0.25928 0.36956 0.36970 1.17441 0.81386 0.76845 0.34129 0.90315 0.79014 0.84772 -0.01937 0.03962 0.12640 1.17433 0.81396 0.75916 0.35594 0.87630 0.82408 0.86482 0.06785 -0.05253 0.18031 1.17423 0.81408 0.73893 0.53662 0.92713 0.88933 0.84926 0.19649 0.07197 0.28317 1.17447 0.81398 0.77466 0.32832 0.89130 0.81001 0.82672 -0.09706 -0.00446 0.14286 1.17438 0.81406 0.75336 0.54371 0.91709 0.90580 0.79681 0.17632 -0.01330 0.23706 1.17442 0.81405 0.76991 0.32617 0.73974 0.88516 0.91650 -0.04022 0.11102 -0.03660 1.17432 0.81413 0.74677 0.55190 0.87740 0.94147 0.81558 0.08368 0.13617 0.21917 1.17450 0.81403 0.78073 0.29622 0.80671 0.84031 0.87201 0.13428 -0.07031 -0.04039 1.17435 0.81410 0.75064 0.52578 0.90886 0.84560 0.87311 0.03800 0.22630 0.17627 1.17436 0.81406 0.74906 0.56833 0.91977 0.83026 0.87358 0.10353 0.18007 0.18057 1.17446 0.81406 0.77519 0.31761 0.76409 0.85696 0.90953 -0.01165 0.08000 -0.00088 1.17435 0.81411 0.74950 0.54851 0.92006 0.82794 0.87687 0.09291 0.17151 0.15996 1.17432 0.81416 0.74697 0.52180 0.90294 0.85380 0.87925 0.02798 0.23312 0.16813 1.17433 0.81414 0.75138 0.50927 0.82489 0.91406 0.89473 0.22119 0.17464 0.05688 1.17434 0.81412 0.74988 0.54424 0.81230 0.87481 0.94192 0.20288 0.08831 0.18416 1.17443 0.81414 0.75578 0.52653 0.78720 0.87975 0.93268 0.18715 0.01695 0.14748 1.17443 0.81418 0.75719 0.51391 0.79019 0.89798 0.91232 0.21085 0.15346 -0.02983 1.17439 0.81421 0.75237 0.52624 0.80762 0.89120 0.91196 0.22773 0.11277 0.04015 1.17435 0.81432 0.74837 0.68951 0.73463 0.98088 0.91991 0.07816 0.23164 0.16629 1.17435 0.81432 0.74815 0.68738 0.93401 0.85500 0.84611 0.21034 0.13517 0.13356 0.51095 0.20499 0.51116 0.23019 0.51069 0.23429 0.51221 0.21675 0.51099 0.22919 0.51102 0.23529 0.51511 0.24074 0.51285 0.23650 0.51202 0.23526 0.51623 0.26175 0.51618 0.25845 0.51599 0.25907 0.51145 0.26496 0.51171 0.26587 0.51283 0.23965 0.51294 0.24076 0.51148 0.26572 0.51178 0.26876 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.290597 -0.300048 -0.262098 -0.267024 0.214332 0.135785 -0.481204 0.339204 -0.305285 0.339862 -0.360593 0.391909 -0.333022 -0.393595 0.320638 -0.335717 -0.322476 -0.335505 -0.386975 -0.222085 -0.194665 -0.258637 -0.538042 -0.538387 0.284061 0.258648 0.255018 0.271039 0.259820 0.253690 0.244152 0.250650 0.252721 0.222012 0.225371 0.224943 0.223591 0.222421 0.247515 0.246300 0.222806 0.219464 0.00000 1.42272466e+00 1.12185527e-01 -1.11329865e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6162 0.2851 -2.8297 4.6006 -126.9476 -128.4770 -134.0572 0.4975 -7.2780 -3.9909 2.8797 1.3503 -4.2300 0.4975 -7.2780 -3.9909 84.2177 77.3280 -30.2325 35.4671 66.8088 -50.4773 1.0618 27.2166 -27.7338 -14.0183 -7699.5022 -4598.7282 -823.1922 258.8529 -177.8372 -197.4190 306.1454 125.6072 262.0856 -1663.7563 -1363.0015 -891.7694 -79.9768 -104.0704 -39.7313 0 -1072.386828 8.384E-9 2.196E-5 2.1409713,1.0039103,-3.1448817,0.3699002,-5.4110103,-2.9671644 C01 [X(C20H18O4)] 1.4227247 0.1121855 -1.1132986 @ 0.000026376 0.000079645 -0.000011930 0.000025653 -0.000075726 -0.000024300 0.000020201 0.000015599 -0.000001308 -0.000015317 0.000025588 -0.000009123 -0.000022798 -0.000124941 0.000000950 -0.000010378 0.000120301 0.000025889 0.000027455 0.000042685 -0.000001521 -0.000012263 -0.000004808 -0.000001349 -0.000004778 -0.000030725 0.000012454 -0.000019577 -0.000023320 0.000018821 -0.000015813 -0.000008738 0.000008144 -0.000008134 0.000016131 -0.000039439 -0.000002289 0.000004333 -0.000004972 0.000000559 0.000013420 -0.000014478 0.000002576 -0.000004913 -0.000021804 0.000007751 -0.000013558 0.000016084 0.000011152 0.000007450 0.000002071 0.000010619 -0.000021233 0.000028420 -0.000003890 0.000012145 0.000026953 -0.000009514 0.000009402 -0.000006237 -0.000001585 0.000001878 0.000001778 0.000001754 -0.000004153 -0.000001508 -0.000017949 0.000008168 0.000006100 -0.000011351 -0.000018442 0.000004068 -0.000003452 -0.000014962 0.000004109 0.000000541 0.000003835 -0.000000555 0.000009146 -0.000001021 -0.000002475 -0.000003699 -0.000003072 -0.000002344 -0.000006814 -0.000008371 0.000003589 0.000001635 0.000003707 -0.000007477 0.000003923 -0.000000461 0.000002525 -0.000000648 0.000004694 0.000002300 0.000001519 -0.000003068 -0.000004880 -0.000003972 0.000003470 -0.000000056 -0.000001193 0.000000515 -0.000001923 -0.000000617 -0.000002553 -0.000003213 0.000000937 -0.000007434 0.000001274 -0.000000118 -0.000007459 0.000000710 0.000007824 -0.000002430 -0.000001886 0.000004629 0.000005742 -0.000006870 0.000010035 0.000002671 0.000001481 0.000001863 0.000000009 0.000001928 304.2115999999998 AuxInfo=1/0/N:24,23,22,20,21,18,19,16,17,13,14,11,9,7,15,12,10,8,6,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:42OOOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s3s7;s6;s1;s8s9;s2;s10;s10;s4;s13s15;s14s15;s12;s12;s18;s19;s20s21;s3;s4;s7;s9;s11;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000266871 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C20H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.2115999999998 0 1 AuxInfo=1/0/N:24,23,22,20,21,18,19,16,17,13,14,11,9,7,15,12,10,8,6,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:42OOOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s3s7;s6;s1;s8s9;s2;s10;s10;s4;s13s15;s14s15;s12;s12;s18;s19;s20s21;s3;s4;s7;s9;s11;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23565.inp" -scrdir="/scratch/" chk=000266871-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 000266871 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000167 0.000046 0.083743 0.026672 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.033304e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1899.4160713552 276 648 276 85 85 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2115999999998 AuxInfo=1/0/N:24,23,22,20,21,18,19,16,17,13,14,11,9,7,15,12,10,8,6,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:42OOOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s3s7;s6;s1;s8s9;s2;s10;s10;s4;s13s15;s14s15;s12;s12;s18;s19;s20s21;s3;s4;s7;s9;s11;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.793753 0.000000 4.966138 5.637728 0.000000 5.637884 8.200387 8.174546 0.000000 1.408631 2.473400 3.756955 6.521371 0.000000 2.402959 1.416595 4.226395 7.793912 1.417602 0.000000 2.481478 3.761851 2.488655 6.483429 1.415379 2.458941 0.000000 3.754639 4.238661 1.403314 7.730928 2.442602 2.825908 1.415636 0.000000 3.700986 2.432979 3.682023 8.846589 2.442445 1.411021 2.828018 2.437728 0.000000 1.423365 4.114713 5.340421 4.217869 2.459759 3.680187 2.969856 4.366757 4.870696 0.000000 4.235689 3.728332 2.384841 8.830182 2.829575 2.450826 2.461382 1.417827 1.406317 5.157374 0.000000 3.110604 1.418593 6.539047 8.524569 3.213231 2.454027 4.542362 5.156257 3.477033 4.450309 4.731392 0.000000 2.488024 4.761904 5.247049 3.688907 3.041794 4.221839 3.205872 4.450247 5.221002 1.416502 5.325035 5.411182 0.000000 2.408935 5.093045 6.370577 3.766006 3.618323 4.801683 4.074458 5.488465 6.040280 1.406859 6.337624 5.082894 2.453903 0.000000 4.235978 6.833085 7.114185 1.404583 5.157418 6.426302 5.222921 6.531632 7.517586 2.816668 7.574163 7.144777 2.449785 2.446643 0.000000 3.756013 6.125560 6.205388 2.384393 4.413618 5.626442 4.410361 5.616050 6.603362 2.436808 6.609260 6.697665 1.405942 2.825309 1.418793 0.000000 3.714092 6.394019 7.192264 2.499950 4.839723 6.083132 5.088749 6.481404 7.278421 2.442362 7.460167 6.442403 2.836783 1.413685 1.417138 2.456220 0.000000 3.291785 2.495360 6.407169 8.683617 3.387212 2.914182 4.509233 5.122119 3.806160 4.609480 4.837542 1.412928 5.775076 5.005567 7.294209 7.018948 6.408945 0.000000 4.096534 2.391277 7.881842 9.066613 4.442983 3.699833 5.827959 6.485560 4.684147 5.268635 6.010175 1.412838 6.183924 5.765281 7.745771 7.370852 7.028290 2.460954 0.000000 4.374488 3.761677 7.681058 9.368393 4.704101 4.324547 5.790436 6.448074 5.182830 5.540315 6.192912 2.434108 6.818268 5.629114 8.024094 7.953656 6.968209 1.413469 2.826599 0.000000 5.004060 3.693985 8.938644 9.721788 5.507445 4.884311 6.859593 7.568093 5.852620 6.095865 7.139094 2.435826 7.164895 6.310113 8.433695 8.263169 7.538189 2.832574 1.410481 2.443320 0.000000 5.128561 4.235743 8.859581 9.869101 5.623822 5.143986 6.852459 7.561048 6.068512 6.222393 7.225940 2.820197 7.454596 6.254205 8.568559 8.535861 7.515391 2.458135 2.454366 1.413746 1.416141 0.000000 5.217367 6.519258 1.464838 7.390683 4.289191 5.127946 2.874549 2.452859 4.889491 5.223164 3.726325 7.330452 5.015776 6.070859 6.481511 5.696351 6.656060 7.114014 8.661734 8.311732 9.659519 9.512906 0.000000 6.500031 9.128261 9.276039 1.464243 7.514049 8.794647 7.531495 8.828597 9.915861 5.121194 9.942760 9.260471 4.899137 4.301593 2.451186 3.724460 2.888786 9.290341 9.731028 9.790088 10.206453 10.238910 8.435315 0.000000 2.722576 4.637453 2.783656 5.675475 2.167981 3.440988 1.092939 2.196319 3.920730 2.689639 3.460749 5.295221 2.818357 3.610469 4.489169 3.787378 4.421235 5.165340 6.531842 6.334393 7.482316 7.405211 2.573264 6.690758 0.000000 4.557337 2.625184 4.563987 9.814772 3.423629 2.155462 3.921803 3.438275 1.094057 5.798564 2.180772 3.593500 6.161603 6.948373 8.479530 7.553666 8.217428 4.049021 4.620174 5.330971 5.772840 6.080531 5.863847 10.882839 5.014369 0.000000 5.328721 4.616291 2.569914 9.783544 3.922386 3.449132 3.442620 2.170256 2.187096 6.226092 1.093041 5.612060 6.317392 7.406040 8.565473 7.559639 8.501365 5.697325 6.852016 7.008529 7.967898 8.044693 4.031376 10.921789 4.355361 2.541217 0.000000 2.744395 4.455618 4.763977 4.557335 2.846093 3.834259 2.939630 3.957796 4.653204 2.184219 4.713060 5.361217 1.094355 3.444379 3.442906 2.173546 3.930886 5.882045 6.167431 7.063147 7.299980 7.703204 4.723527 5.861895 2.807705 5.553881 5.642827 0.000000 2.596701 5.044194 6.747856 4.678268 3.838552 4.874331 4.433175 5.803984 6.141566 2.160643 6.544656 4.741054 3.436259 1.093959 3.446189 3.918961 2.188409 4.442903 5.388935 4.850837 5.725148 5.484469 6.541547 4.977908 4.092442 6.986246 7.612859 4.335442 0.000000 4.661697 6.820127 6.507376 2.561114 5.142234 6.286940 5.007690 6.057506 7.140158 3.438117 7.049713 7.529866 2.182006 3.919088 2.167530 1.094069 3.437692 7.944963 8.181137 8.940729 9.148993 9.504645 5.944477 4.021653 4.397040 8.069346 7.921879 2.521775 5.012788 0.000000 4.574666 7.212175 8.084055 2.794098 5.752484 6.968251 6.013993 7.404019 8.188227 3.426842 8.389385 7.091534 3.930371 2.167837 2.194111 3.455648 1.093739 6.936980 7.598156 7.306166 7.932989 7.798733 7.485228 2.589447 5.320578 9.112792 9.431563 5.024371 2.509703 4.349592 0.000000 3.104883 2.763106 5.505538 8.504935 2.910198 2.613474 3.780235 4.302809 3.333717 4.404162 4.124784 2.182166 5.539895 4.864599 7.112568 6.797919 6.269504 1.094475 3.451692 2.184643 3.927040 3.451348 6.195934 9.150739 4.432425 3.756357 4.972495 5.626069 4.361350 7.710745 6.835799 0.000000 4.467993 2.569389 8.195434 9.167627 4.780691 3.977304 6.172028 6.794243 4.904884 5.539467 6.261068 2.166091 6.249301 6.159594 7.894264 7.406518 7.335049 3.441196 1.094121 3.920426 2.193314 3.455897 9.006827 9.913631 6.898274 4.759652 7.072016 6.117819 5.943137 8.113952 7.970389 4.340057 0.000000 4.931856 4.657509 7.874242 9.705935 5.226283 4.990457 6.132330 6.754320 5.745831 6.009057 6.591488 3.425508 7.345264 5.947418 8.388553 8.425683 7.246988 2.170230 3.922628 1.096041 3.438906 2.179641 8.426012 10.029257 6.586753 5.950374 7.360733 7.664243 5.068287 9.446760 7.482683 2.505720 5.016397 0.000000 5.900627 4.559918 9.959688 10.303881 6.473376 5.837479 7.852741 8.576392 6.794992 6.898744 8.117852 3.427484 7.909218 7.058065 9.073594 8.938387 8.197651 3.928383 2.169662 3.438689 1.095819 2.182207 10.681415 10.740427 8.461509 6.644298 8.930666 8.048284 6.490016 9.793568 8.541350 5.022842 2.524128 4.348292 0.000000 6.086648 5.330618 9.831145 10.549701 6.647326 6.219668 7.839908 8.563286 7.121678 7.095939 8.251148 3.915377 8.370831 6.968637 9.295168 9.382258 8.160160 3.449649 3.446404 2.181843 2.183988 1.095180 10.442874 10.795274 8.338445 7.113442 9.049917 8.689725 6.109078 10.377567 8.318715 4.355865 4.364633 2.514793 2.517969 0.000000 4.985735 6.497939 2.134042 6.555435 4.205004 5.175489 2.856057 2.773780 5.115494 4.760913 4.091636 7.388464 4.293937 5.658255 5.722946 4.839624 6.093927 7.327866 8.641973 8.556232 9.696552 9.666878 1.107608 7.689210 2.366444 6.125164 4.523545 3.967022 6.291478 4.964297 6.979337 6.510938 8.891106 8.766816 10.671643 10.621845 0.000000 4.978647 6.539365 2.133798 7.139903 4.218856 5.183188 2.865308 2.781239 5.122359 4.956477 4.100610 7.155750 4.992123 5.594378 6.205104 5.639561 6.191409 6.754080 8.505175 7.838380 9.378425 9.091226 1.107612 8.038498 2.367171 6.134310 4.533967 4.928685 5.947447 6.046990 6.916408 5.792131 8.965876 7.838285 10.421768 9.957139 1.809630 0.000000 6.315997 7.513869 2.048475 8.181848 5.356398 6.108091 3.947408 3.328846 5.713251 6.299430 4.433016 8.347199 6.022442 7.112347 7.378995 6.600942 7.619962 8.104045 9.691636 9.289656 10.692190 10.520608 1.099714 9.212469 3.666612 6.612419 4.498104 5.697079 7.585767 6.744890 8.416598 7.152157 10.030819 9.356448 11.722131 11.440704 1.804855 1.804494 0.000000 7.501272 10.100878 10.029750 2.048267 8.464659 9.748855 8.414621 9.665193 10.833819 6.100739 10.807926 10.290573 5.720792 5.368495 3.328513 4.432225 3.961619 10.361271 10.742876 10.880950 11.242412 11.312818 9.117942 1.099783 7.546105 11.806271 11.758236 6.605142 6.074174 4.488730 3.683038 10.214120 10.874677 11.128568 11.748412 11.868041 8.314226 8.775272 9.824514 0.000000 6.469239 8.985952 9.783329 2.133166 7.622522 8.819918 7.838337 9.194481 10.033871 5.168145 10.211671 8.998103 5.119078 4.223265 2.770595 4.083165 2.874046 9.063527 9.324883 9.449928 9.699534 9.763453 9.063641 1.107631 7.095346 10.946454 11.234299 6.115029 4.769571 4.503902 2.387928 9.048031 9.494378 9.721965 10.147750 10.256498 8.351736 8.644444 9.912068 1.804663 0.000000 6.512016 9.241724 9.059179 2.134155 7.485306 8.816592 7.403192 8.684168 9.903583 5.180293 9.857855 9.301383 5.142259 4.227502 2.779952 4.105009 2.875093 9.164844 9.870281 9.614178 10.284452 10.166558 8.140952 1.107793 6.496175 10.903287 10.822166 6.149762 4.773179 4.535343 2.377802 8.939509 10.167446 9.735926 10.884800 10.686060 7.495272 7.623720 8.884770 1.804449 1.809766 0.000000 C20H18O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2115999999998 AuxInfo=1/0/N:24,23,22,20,21,18,19,16,17,13,14,11,9,7,15,12,10,8,6,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:42OOOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s3s7;s6;s1;s8s9;s2;s10;s10;s4;s13s15;s14s15;s12;s12;s18;s19;s20s21;s3;s4;s7;s9;s11;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2525594 0.1556620 0.1055994 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= 83994 LenC2= 13625 LenP2D= 42166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.14D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 263 264 264 264 265 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1072.08030131019 -1072.16853628345 -0.088234973265 -1072.31098046243 -0.142444178975 -1071.70039315032 0.610587312111 -1072.31523234057 -0.614839190254 -1072.38618862120 -0.070956280623 -1072.38664155008 -0.000452928889 -1072.38676920245 -0.000127652364 -1072.38677437162 -0.000005169170 -1072.38674196016 0.000032411458 -1072.38674769420 -0.000005734038 -1072.38674512279 0.000002571412 -1072.38674831437 -0.000003191581 -1072.38674839892 -0.000000084555 -1072.38674840028 -0.000000001363 -1072.38674840041 -0.000000000127 -1072.38674840048 -0.000000000063 -1072.38674840 17 1.067141365198e+03 -6.299689576232e+03 2.260745391279e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 250930 IEndB= 250930 NGot= 402653184 MDV= 402495347 LenX= 402495347 LenY= 402418730 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652484 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 5.23D+02 9.00D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 1.37D+02 2.01D+00. 126 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 6.33D-01 7.45D-02. 126 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 3.89D-04 1.24D-03. 96 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 7.67D-08 1.95D-05. 13 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 7.61D-12 2.17D-07. 3 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 3.17D-15 7.23D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 616 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.299 5.752 270.095 9.720 -12.323 169.710 448.958 16.508 487.510 18.183 -38.056 348.693 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6106.300S Sat Mar 3 10:26:16 2018 -18.80487 -18.79707 -18.79675 -18.79287 -9.97675 -9.97184 -9.96990 -9.96762 -9.96098 -9.95921 -9.95571 -9.95441 -9.91691 -9.91650 -9.91508 -9.91419 -9.91345 -9.91332 -9.90631 -9.90205 -9.90119 -9.89838 -9.89628 -9.89519 -0.99057 -0.97258 -0.97241 -0.96987 -0.79086 -0.77926 -0.76539 -0.70632 -0.69495 -0.68893 -0.68017 -0.67027 -0.66247 -0.64432 -0.62639 -0.57917 -0.56843 -0.56147 -0.54229 -0.53798 -0.52168 -0.50212 -0.48774 -0.47983 -0.46615 -0.44841 -0.44032 -0.43775 -0.41747 -0.41693 -0.41123 -0.40931 -0.40167 -0.39282 -0.38932 -0.38813 -0.38176 -0.37874 -0.37525 -0.36915 -0.35836 -0.35100 -0.34628 -0.33457 -0.32965 -0.32695 -0.31804 -0.31266 -0.31021 -0.29414 -0.28879 -0.28604 -0.27844 -0.26966 -0.25767 -0.23831 -0.22160 -0.21940 -0.19838 -0.18963 -0.18002 -0.04998 -0.04385 -0.03158 -0.02994 -0.02288 -0.01803 0.03815 0.04001 0.04522 0.08077 0.08384 0.08662 0.09014 0.09425 0.10538 0.11135 0.11506 0.12945 0.13761 0.13830 0.14019 0.14460 0.14676 0.14877 0.15412 0.15645 0.16111 0.16346 0.16485 0.16638 0.17222 0.17706 0.18685 0.19258 0.19564 0.20523 0.21749 0.22563 0.22627 0.22909 0.23589 0.24089 0.25832 0.26001 0.26509 0.26764 0.28236 0.28516 0.28702 0.28949 0.29108 0.29222 0.29830 0.29962 0.30942 0.31943 0.32290 0.32982 0.33735 0.34316 0.34502 0.35030 0.35622 0.36056 0.36384 0.36904 0.37245 0.37418 0.37809 0.38301 0.38919 0.39178 0.39420 0.39813 0.40355 0.40965 0.41375 0.41726 0.41794 0.42115 0.42587 0.43007 0.43122 0.43483 0.44838 0.45338 0.45980 0.47114 0.47552 0.48285 0.48934 0.49480 0.50262 0.52645 0.53064 0.55381 0.56145 0.57505 0.59961 0.60370 0.60619 0.61047 0.61574 0.62471 0.63469 0.63915 0.64917 0.65266 0.65756 0.67588 0.68914 0.70452 0.72374 0.73385 0.76121 0.77450 0.77850 0.78968 0.79611 0.83347 0.84879 0.86247 0.87344 0.89805 0.91074 0.91153 0.91563 0.92495 0.94318 0.95036 0.95896 0.97313 0.98130 0.99358 1.00453 1.00659 1.02237 1.02891 1.03921 1.03977 1.05485 1.06156 1.07315 1.08435 1.09875 1.10180 1.11553 1.13518 1.14899 1.16282 1.17638 1.20372 1.20779 1.22695 1.26081 1.27235 1.28902 1.31486 1.34983 1.37718 1.45751 1.47385 1.50549 1.75450 1.78461 1.81769 1.87833 22.25776 22.28364 22.31106 22.50749 22.50874 22.50973 22.52868 22.53463 22.56502 22.56991 22.58780 22.61260 22.63799 22.64802 22.67549 22.69078 22.70444 22.76530 22.77570 22.77882 41.54293 41.55685 41.58356 41.60535 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.290604 -0.300132 -0.262085 -0.267067 0.214256 0.136129 -0.481050 0.339109 -0.305398 0.339923 -0.360750 0.391999 -0.333012 -0.393731 0.320814 -0.335765 -0.322476 -0.335631 -0.386826 -0.222110 -0.194702 -0.258625 -0.538033 -0.538332 0.284043 0.258623 0.255049 0.271035 0.259840 0.253697 0.244107 0.250634 0.252687 0.222007 0.225389 0.224933 0.223598 0.222421 0.247510 0.246301 0.222780 0.219442 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 O O O O C C C C C C C C C C C C C C C C C C C C -0.290604 -0.300132 -0.262085 -0.267067 0.214256 0.136129 -0.197007 0.339109 -0.046775 0.339923 -0.105701 0.391999 -0.061977 -0.133891 0.320814 -0.082068 -0.078369 -0.084997 -0.134139 -0.000103 0.030687 -0.033692 0.155497 0.150190 0.00000 1.46299064e+00 -1.61584938e-01 1.05332291e+00 2.73298514e+02 5.75162246e+00 2.70095162e+02 9.71996002e+00 -1.23230500e+01 1.69709930e+02 -7.7320 -6.6362 -6.0166 -0.0008 -0.0005 -0.0004 12.6595 16.4846 27.6957 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.0566 16.4248 27.6785 35.3525 46.9357 53.5977 84.4160 96.9318 139.0292 155.2601 160.6395 187.6777 205.4208 212.1127 238.7102 253.7046 261.8196 264.8916 341.2315 344.8982 362.1753 394.7361 410.9989 418.7007 436.8175 455.9405 479.2493 491.9085 501.8702 525.0944 540.9518 569.8463 586.2755 610.3413 616.0473 634.3683 668.7760 689.4266 696.9675 711.8646 738.0171 750.2728 759.9956 805.4919 813.3737 815.5393 826.9983 828.1662 840.9532 846.7437 895.1933 926.3977 932.1633 941.3964 957.4244 962.3994 980.8316 985.2189 988.3477 996.9034 997.7851 1018.7312 1077.2208 1082.4908 1105.6618 1112.0067 1112.2334 1139.9803 1155.1401 1157.0892 1158.2662 1166.3017 1168.0449 1178.7600 1182.2535 1198.5487 1232.0787 1254.5762 1281.8193 1293.4203 1308.1053 1367.0324 1379.6235 1388.4976 1402.1768 1419.9797 1436.1046 1439.2503 1442.9103 1466.9250 1467.9026 1469.4192 1471.4189 1472.9521 1487.7141 1492.7359 1584.0608 1590.3568 1597.2041 1605.4342 1615.1623 1623.3787 2957.8160 2959.5363 3044.9672 3046.9830 3126.0503 3126.2143 3127.0314 3135.7545 3152.3996 3152.9346 3154.5052 3159.7395 3162.2493 3170.3970 3172.0227 3172.0686 3175.7703 3182.5071 4.7695 5.3960 4.3639 4.1819 3.8334 4.8275 3.6035 4.1780 4.5668 4.5004 4.7368 2.5847 2.8690 2.9662 1.3667 2.1445 3.5871 3.6420 5.2398 5.6916 5.9087 6.2451 2.9460 3.0409 4.1890 3.4985 4.8964 3.0491 3.0397 5.5329 6.3329 5.1515 5.5662 6.4604 3.8500 6.8466 6.3576 2.2159 3.9764 3.9020 5.5135 2.3854 2.2140 1.3761 1.7261 3.2551 1.6832 1.2882 5.2701 1.6929 1.4410 3.4374 1.5887 1.3359 1.3338 1.3627 1.2977 6.1460 8.7108 2.6215 4.2410 2.1004 1.5846 2.2410 1.3001 1.2602 1.2600 1.4995 1.3338 1.4281 1.5835 1.2779 1.1143 1.7910 2.3610 2.7984 4.9812 1.5085 4.3219 1.3580 1.3282 7.2896 6.3404 8.8857 4.0440 3.8534 1.1839 1.2375 2.3336 1.0501 1.0743 1.4979 1.2262 1.3499 2.0945 2.4797 7.9022 7.3318 6.5780 6.8547 6.8863 6.8641 1.0332 1.0331 1.1039 1.1039 1.0991 1.0847 1.0993 1.0891 1.0882 1.0928 1.0880 1.0886 1.0963 1.0914 1.0975 1.0983 1.0971 1.0970 0.0004 0.0009 0.0020 0.0031 0.0050 0.0082 0.0151 0.0231 0.0520 0.0639 0.0720 0.0536 0.0713 0.0786 0.0459 0.0813 0.1449 0.1506 0.3595 0.3989 0.4566 0.5733 0.2932 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