Gaussian 09 GINC-KIMIK2031 CBGUSER 000157188 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 280.19019999999983 0 1 AuxInfo=1/0/N:22,21,20,19,14,13,16,15,18,17,12,10,11,9,8,6,7,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:38OOOOCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s4s7;s6;s8s9;s9;s11;s10;s12s13;s11;s12;s15;s16s17;s17;s18;s19;s20s21;s5;s6;s7;s8;s13;s14;s15;s16;s1;s2;s3;s4;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31897.inp" -scrdir="/scratch/" chk=000157188.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000157188 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 16 16 16 16 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 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 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 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 (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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 5 31 6 32 7 33 8 34 6 7 23 9 24 8 25 10 26 10 11 13 12 15 14 16 14 27 28 17 29 18 30 18 19 20 21 35 22 36 22 37 38 1.4261 0.9725 1.4283 0.9723 1.4237 0.9724 1.4278 0.9725 1.5335 1.5283 1.0966 1.5256 1.0965 1.5287 1.0976 1.5107 1.0972 1.4156 1.4345 1.3999 1.4161 1.4177 1.3982 1.4058 1.3902 1.0876 1.0883 1.4075 1.0891 1.4016 1.0907 1.4068 1.4056 1.4053 1.395 1.0881 1.3946 1.0881 1.3909 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 1 1 1 6 6 7 2 2 2 5 5 9 3 3 3 5 5 8 4 4 4 7 7 10 6 6 10 8 8 9 9 9 12 11 11 14 10 10 14 12 12 13 11 11 17 12 12 18 15 15 18 16 16 17 17 17 21 18 18 22 19 19 22 20 20 21 1 2 3 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 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 31 32 33 34 6 7 23 7 23 23 5 9 24 9 24 24 5 8 25 8 25 25 7 10 26 10 26 26 10 11 11 9 13 13 12 15 15 14 16 16 14 27 27 13 28 28 17 29 29 18 30 30 18 19 19 17 20 20 21 35 35 22 36 36 22 37 37 21 38 38 107.3352 107.5398 107.5453 107.3812 108.715 111.2724 106.5712 110.2687 110.53 109.423 108.5965 107.123 108.7919 115.1225 108.0475 109.0186 110.379 109.3946 107.2093 111.4437 108.7022 109.613 110.8869 107.3691 107.0339 112.455 108.8814 110.0705 119.948 120.2981 119.7261 122.6531 117.7211 119.5938 119.0487 124.1106 116.8406 119.9677 120.5345 119.4978 120.8126 120.2772 118.9099 120.8447 120.7116 118.4437 122.8247 119.7542 117.4209 121.6964 119.3285 118.9751 119.1668 121.6424 119.1908 118.9364 121.6293 119.4342 120.7977 120.4867 118.7155 120.7051 120.5233 118.7717 119.9428 119.9877 120.0696 119.9294 120.0029 120.0677 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 31 31 31 32 32 32 33 33 33 34 34 34 1 1 1 7 7 7 23 23 23 1 1 1 6 6 6 23 23 23 2 2 5 5 24 24 3 3 3 5 5 5 25 25 25 4 4 7 7 26 26 6 6 11 11 6 6 10 10 8 8 9 9 9 9 15 15 9 9 12 12 11 11 16 16 11 11 14 14 10 10 27 27 11 11 29 29 12 12 30 30 15 15 19 19 15 15 18 18 16 16 17 17 17 17 35 35 18 18 36 36 19 19 37 37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 5 5 5 6 6 6 7 7 7 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 6 7 23 5 9 24 5 8 25 7 10 26 2 9 24 2 9 24 2 9 24 3 8 25 3 8 25 3 8 25 10 11 10 11 10 11 4 10 26 4 10 26 4 10 26 9 13 9 13 9 13 8 13 8 13 12 15 12 15 14 27 14 27 14 16 14 16 17 29 17 29 13 28 13 28 18 30 18 30 12 28 12 28 18 19 18 19 17 20 17 20 16 20 16 20 21 35 21 35 22 36 22 36 22 37 22 37 21 38 21 38 20 38 20 38 -176.49 -54.8622 64.358 61.0817 -174.002 -56.2904 178.9319 -58.0955 60.693 54.6225 177.8331 -64.0092 -160.8854 79.0567 -43.0393 76.8759 -43.182 -165.2779 -44.2434 -164.3013 73.6027 61.9788 -59.7903 179.2992 -177.3024 60.9284 -59.982 -55.525 -177.2942 61.7954 -105.917 72.1573 14.9482 -166.9776 136.5197 -45.406 -50.8945 -171.123 66.6144 71.4434 -48.7852 -171.0477 -168.1803 71.5911 -50.6715 -102.2123 75.7218 20.0286 -162.0374 141.6162 -40.4498 -3.0418 179.0614 178.8729 0.9761 -178.9013 0.9724 -0.8228 179.0509 -178.5856 1.2213 -0.586 179.2209 0.2775 -179.8408 -179.6053 0.2764 179.8744 -0.2734 -0.2493 179.6029 0.118 -179.904 -179.765 0.213 -0.1381 179.9483 179.7442 -0.1694 0.0342 -179.9442 -179.7752 0.2463 0.0747 -179.9636 -179.7808 0.1809 -0.046 -179.9567 179.8679 -0.0428 0.0774 179.9902 -179.8852 0.0275 -179.9936 0.0174 -0.0319 179.9792 179.9092 -0.077 -0.0011 -179.9873 0.0093 -179.9867 179.9985 0.0024 -0.0217 -179.995 179.9648 -0.0085 0.0175 179.9908 -179.9864 -0.0131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 11785 LenP2D= 38143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.17D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00302 0.00343 0.00514 0.00741 0.00932 0.01172 0.01308 0.01528 0.01805 0.01883 0.01922 0.01960 0.02001 0.02007 0.02027 0.02029 0.02043 0.02065 0.02086 0.02087 0.02090 0.02135 0.02171 0.02175 0.02177 0.02184 0.02189 0.03554 0.04022 0.04745 0.05190 0.05587 0.05798 0.06601 0.06895 0.07110 0.07340 0.07984 0.08967 0.11771 0.13505 0.14451 0.15979 0.15995 0.16000 0.16000 0.16001 0.16007 0.16018 0.16335 0.16898 0.17560 0.18538 0.19334 0.20019 0.21120 0.22000 0.22431 0.22550 0.23170 0.23719 0.23809 0.24074 0.24558 0.24918 0.25063 0.25392 0.28528 0.29379 0.30288 0.31321 0.33645 0.34022 0.34087 0.34374 0.34735 0.34935 0.35012 0.35035 0.35046 0.35102 0.35270 0.35314 0.36235 0.36731 0.37689 0.38822 0.39769 0.40426 0.41543 0.42068 0.42192 0.43204 0.43270 0.44081 0.44617 0.44716 0.44951 0.45205 0.45316 0.45785 0.46211 0.46738 0.48218 0.51892 0.52781 0.53581 0.55790 RFO step: Lambda=-3.25296121D-07. 1 2 0.00066407 0.00000078 0.00000094 0.00000063 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 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 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.78852 1.90003 2.81541 1.87662 2.78610 1.88393 2.83599 1.88320 2.91934 2.90351 2.09077 2.87395 2.09749 2.92110 2.08424 2.86234 2.09386 2.64498 2.74731 2.72103 2.75985 2.67725 2.72145 2.67491 2.61653 2.07025 2.07140 2.67845 2.06756 2.67496 2.07375 2.75637 2.72340 2.72305 2.62955 2.07221 2.62933 2.07227 2.71990 2.07014 2.07027 1.87609 1.89239 1.85640 1.84217 1.96638 1.91619 1.81519 1.94569 1.89684 1.91888 1.90722 1.86025 1.91973 1.99625 1.86198 1.91844 1.92273 1.90365 1.87683 1.92419 1.91695 1.91888 1.89976 1.85849 1.88120 1.98911 1.90711 1.92462 2.11432 2.07884 2.08999 2.13661 2.04362 2.10256 2.08007 2.13885 2.06426 2.07523 2.09141 2.11653 2.11402 2.06505 2.10396 2.10417 2.07458 2.10443 2.12938 2.08843 2.06492 2.12426 2.07616 2.08276 2.08519 2.12728 2.07071 2.07171 2.13581 2.07565 2.11011 2.07170 2.10137 2.10807 2.07225 2.10286 2.10121 2.09873 2.08325 2.10060 2.09912 2.08346 -1.38760 0.79212 2.84468 1.17221 -2.94534 -0.86633 -0.34649 1.76769 -2.43521 1.05371 -3.07794 -1.01287 -2.79275 1.40703 -0.71796 1.32692 -0.75648 -2.88148 -0.79072 -2.87411 1.28408 0.94367 -1.15819 3.00788 3.13528 1.03341 -1.08370 -1.04315 3.13817 1.02106 -1.86816 1.28297 0.24143 -2.89061 2.33517 -0.79688 -0.83648 -2.90778 1.21373 1.27682 -0.79449 -2.95617 -2.89041 1.32147 -0.84021 -1.80321 1.30820 0.29147 -2.88030 2.44368 -0.72809 -0.00576 -3.11618 3.12623 0.01581 3.10387 -0.04145 -0.02831 3.10955 -3.10670 0.01613 0.00534 3.12817 0.02023 -3.12790 -3.11779 0.01727 3.12698 -0.04782 -0.01832 3.09007 0.00045 3.13911 -3.13451 0.00415 -0.00380 3.14035 3.13110 -0.00793 -0.01350 3.13108 -3.13591 0.00868 0.00581 -3.13978 -3.10301 0.03459 -0.00890 3.13986 3.13012 -0.00431 0.00806 -3.14045 -3.12966 0.00501 3.14079 0.00005 -0.00477 3.13768 3.13243 -0.00785 -0.00198 3.14093 0.00140 -3.14063 -3.14106 0.00009 -0.00145 -3.14152 3.13881 -0.00127 0.00179 -3.14131 -3.13937 0.00072 0.00012 -0.00002 -0.00013 -0.00004 0.00015 0.00007 -0.00006 0.00005 -0.00001 -0.00009 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00004 0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00004 0.00010 -0.00002 -0.00003 -0.00003 0.00004 0.00005 -0.00002 -0.00002 -0.00002 0.00003 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00006 -0.00001 -0.00005 0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00004 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 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 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00002 0.00001 0.00002 0.00001 0.00005 0.00001 0.00004 0.00000 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0.00075 0.00044 0.00005 0.00015 0.00014 -0.00024 -0.00014 -0.00015 -0.00049 -0.00039 -0.00040 0.00017 0.00029 0.00023 0.00035 0.00032 0.00044 -0.00050 -0.00062 -0.00019 -0.00031 0.00062 0.00061 0.00032 0.00031 -0.00005 0.00006 0.00006 0.00017 -0.00009 -0.00009 -0.00008 -0.00009 0.00014 0.00044 0.00013 0.00043 -0.00016 -0.00011 -0.00015 -0.00010 -0.00003 -0.00008 -0.00004 -0.00009 0.00018 0.00012 0.00006 0.00001 -0.00005 -0.00002 -0.00036 -0.00033 0.00010 0.00005 0.00015 0.00010 -0.00006 -0.00001 -0.00009 -0.00004 -0.00001 0.00002 0.00002 0.00005 0.00008 0.00006 0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00016 0.00005 -0.00036 -0.00006 0.00031 0.00006 -0.00026 0.00007 -0.00007 -0.00024 0.00001 -0.00002 -0.00004 0.00005 0.00000 0.00017 0.00001 0.00001 -0.00006 0.00000 0.00002 -0.00001 -0.00003 -0.00001 0.00005 -0.00003 0.00000 0.00001 0.00003 0.00000 0.00000 0.00002 -0.00004 -0.00005 0.00002 0.00000 0.00002 0.00000 -0.00004 0.00000 0.00000 0.00040 0.00027 0.00069 -0.00020 -0.00016 -0.00010 0.00024 -0.00012 0.00004 0.00014 -0.00003 0.00008 0.00017 -0.00016 -0.00003 -0.00002 -0.00003 0.00015 0.00035 -0.00043 0.00001 -0.00002 -0.00011 -0.00004 0.00007 0.00000 0.00005 0.00002 -0.00023 0.00016 0.00008 0.00004 0.00001 -0.00004 -0.00004 0.00010 -0.00006 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00007 0.00011 -0.00018 0.00003 -0.00002 -0.00001 -0.00003 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00068 -0.00104 -0.00079 0.00362 0.00345 0.00357 0.00203 0.00157 0.00183 -0.00015 -0.00023 -0.00019 -0.00166 -0.00163 -0.00148 -0.00131 -0.00128 -0.00113 -0.00143 -0.00141 -0.00126 0.00117 0.00128 0.00159 0.00080 0.00091 0.00121 0.00086 0.00098 0.00128 0.00091 0.00072 0.00083 0.00064 0.00067 0.00048 -0.00016 -0.00003 -0.00010 -0.00037 -0.00025 -0.00032 -0.00065 -0.00053 -0.00060 0.00017 0.00026 0.00001 0.00010 0.00009 0.00019 -0.00026 -0.00036 -0.00007 -0.00017 0.00046 0.00040 0.00028 0.00022 -0.00017 0.00007 -0.00007 0.00017 -0.00014 -0.00016 -0.00009 -0.00011 0.00025 0.00046 0.00020 0.00040 -0.00010 -0.00013 -0.00008 -0.00012 -0.00007 -0.00001 -0.00008 -0.00002 0.00021 0.00024 -0.00004 0.00000 -0.00011 -0.00008 -0.00032 -0.00029 0.00015 0.00011 0.00009 0.00005 -0.00006 -0.00002 -0.00009 -0.00005 0.00002 0.00003 0.00005 0.00006 0.00006 0.00006 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00003 -0.00003 -0.00003 2.78868 1.90008 2.81505 1.87656 2.78641 1.88399 2.83573 1.88327 2.91927 2.90328 2.09078 2.87394 2.09746 2.92115 2.08424 2.86251 2.09387 2.64499 2.74725 2.72102 2.75986 2.67724 2.72142 2.67490 2.61658 2.07022 2.07140 2.67846 2.06759 2.67496 2.07375 2.75639 2.72336 2.72301 2.62958 2.07221 2.62935 2.07227 2.71986 2.07013 2.07026 1.87650 1.89266 1.85710 1.84197 1.96622 1.91609 1.81543 1.94557 1.89688 1.91902 1.90720 1.86033 1.91990 1.99608 1.86195 1.91842 1.92270 1.90380 1.87718 1.92375 1.91696 1.91886 1.89966 1.85846 1.88127 1.98911 1.90716 1.92464 2.11409 2.07899 2.09007 2.13665 2.04363 2.10251 2.08003 2.13895 2.06420 2.07523 2.09142 2.11651 2.11401 2.06506 2.10397 2.10418 2.07457 2.10442 2.12945 2.08854 2.06474 2.12429 2.07615 2.08275 2.08516 2.12732 2.07071 2.07168 2.13583 2.07565 2.11011 2.07173 2.10134 2.10808 2.07228 2.10283 2.10121 2.09873 2.08325 2.10060 2.09911 2.08347 -1.38828 0.79109 2.84389 1.17583 -2.94189 -0.86276 -0.34446 1.76927 -2.43338 1.05356 -3.07817 -1.01306 -2.79441 1.40541 -0.71944 1.32561 -0.75776 -2.88260 -0.79215 -2.87552 1.28282 0.94484 -1.15691 3.00947 3.13607 1.03432 -1.08249 -1.04229 3.13914 1.02234 -1.86725 1.28369 0.24227 -2.88997 2.33584 -0.79640 -0.83663 -2.90781 1.21362 1.27645 -0.79473 -2.95648 -2.89106 1.32094 -0.84081 -1.80304 1.30847 0.29148 -2.88019 2.44377 -0.72790 -0.00602 -3.11654 3.12616 0.01563 3.10433 -0.04105 -0.02803 3.10977 -3.10686 0.01620 0.00527 3.12833 0.02008 -3.12806 -3.11788 0.01716 3.12723 -0.04736 -0.01812 3.09047 0.00036 3.13898 -3.13459 0.00403 -0.00387 3.14035 3.13102 -0.00795 -0.01329 3.13133 -3.13594 0.00868 0.00570 -3.13986 -3.10333 0.03430 -0.00875 3.13997 3.13021 -0.00426 0.00800 -3.14047 -3.12975 0.00496 3.14080 0.00008 -0.00473 3.13773 3.13249 -0.00779 -0.00196 3.14094 0.00139 -3.14063 -3.14108 0.00008 -0.00143 -3.14150 3.13883 -0.00124 0.00176 -3.14134 -3.13940 0.00069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000025 0.004073 0.000664 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.667090e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 5 31 6 32 7 33 8 34 6 7 23 9 24 8 25 10 26 10 11 13 12 15 14 16 14 27 28 17 29 18 30 18 19 20 21 35 22 36 22 37 38 1.4756 1.0055 1.4898 0.9931 1.4743 0.9969 1.5007 0.9965 1.5448 1.5365 1.1064 1.5208 1.1099 1.5458 1.1029 1.5147 1.108 1.3997 1.4538 1.4399 1.4604 1.4167 1.4401 1.4155 1.3846 1.0955 1.0961 1.4174 1.0941 1.4155 1.0974 1.4586 1.4412 1.441 1.3915 1.0966 1.3914 1.0966 1.4393 1.0955 1.0955 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 1 1 1 6 6 7 2 2 2 5 5 9 3 3 3 5 5 8 4 4 4 7 7 10 6 6 10 8 8 9 9 9 12 11 11 14 10 10 14 12 12 13 11 11 17 12 12 18 15 15 18 16 16 17 17 17 21 18 18 22 19 19 22 20 20 21 1 2 3 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 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 31 32 33 34 6 7 23 7 23 23 5 9 24 9 24 24 5 8 25 8 25 25 7 10 26 10 26 26 10 11 11 9 13 13 12 15 15 14 16 16 14 27 27 13 28 28 17 29 29 18 30 30 18 19 19 17 20 20 21 35 35 22 36 36 22 37 37 21 38 38 107.4922 108.4258 106.3641 105.5485 112.6653 109.7899 104.0029 111.4798 108.6807 109.9438 109.2759 106.5847 109.9924 114.3764 106.6833 109.9185 110.1641 109.071 107.5345 110.2477 109.8334 109.944 108.8484 106.4839 107.785 113.9675 109.2695 110.2725 121.1416 119.1086 119.7475 122.4188 117.0909 120.4675 119.1792 122.5472 118.2732 118.9017 119.8289 121.2683 121.1247 118.3185 120.5479 120.5598 118.8649 120.5751 122.0043 119.658 118.3112 121.7113 118.9553 119.3333 119.4725 121.8843 118.6429 118.7 122.3727 118.9261 120.9006 118.6999 120.3995 120.7837 118.7313 120.4849 120.3902 120.2485 119.3613 120.3558 120.271 119.3732 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 31 31 31 32 32 32 33 33 33 34 34 34 1 1 1 7 7 7 23 23 23 1 1 1 6 6 6 23 23 23 2 2 5 5 24 24 3 3 3 5 5 5 25 25 25 4 4 7 7 26 26 6 6 11 11 6 6 10 10 8 8 9 9 9 9 15 15 9 9 12 12 11 11 16 16 11 11 14 14 10 10 27 27 11 11 29 29 12 12 30 30 15 15 19 19 15 15 18 18 16 16 17 17 17 17 35 35 18 18 36 36 19 19 37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 5 5 5 6 6 6 7 7 7 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 6 7 23 5 9 24 5 8 25 7 10 26 2 9 24 2 9 24 2 9 24 3 8 25 3 8 25 3 8 25 10 11 10 11 10 11 4 10 26 4 10 26 4 10 26 9 13 9 13 9 13 8 13 8 13 12 15 12 15 14 27 14 27 14 16 14 16 17 29 17 29 13 28 13 28 18 30 18 30 12 28 12 28 18 19 18 19 17 20 17 20 16 20 16 20 21 35 21 35 22 36 22 36 22 37 22 37 21 38 21 38 20 38 20 -79.5036 45.3852 162.9883 67.1627 -168.7555 -49.6369 -19.8525 101.2813 -139.5273 60.3729 -176.3528 -58.0331 -160.0129 80.6171 -41.1361 76.0268 -43.3432 -165.0964 -45.3046 -164.6746 73.5721 54.0685 -66.3596 172.3391 179.6381 59.21 -62.0913 -59.7682 179.8037 58.5024 -107.0379 73.5089 13.8332 -165.6199 133.7953 -45.6578 -47.9265 -166.6035 69.5413 73.1563 -45.5207 -169.3759 -165.6083 75.7147 -48.1404 -103.3164 74.9546 16.7001 -165.0289 140.0123 -41.7167 -0.3299 -178.544 179.1198 0.9057 177.8389 -2.3751 -1.622 178.164 -178.0005 0.9241 0.3061 179.2307 1.1588 -179.2155 -178.6363 0.9894 179.1626 -2.7399 -1.0496 177.0479 0.026 179.8576 -179.5941 0.2375 -0.2178 179.929 179.3988 -0.4544 -0.7734 179.3979 -179.6741 0.4972 0.333 -179.8962 -177.7892 1.9817 -0.5099 179.9007 179.3428 -0.2467 0.4617 -179.9344 -179.3166 0.2873 179.9538 0.003 -0.2735 179.7757 179.4752 -0.4495 -0.1134 179.9619 0.0805 -179.9446 -179.9696 0.0054 -0.0829 -179.996 179.8405 -0.0726 0.1024 -179.9838 -179.8728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.19019999999983 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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 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|37 H 1S|2S|38 H 1S|2S 1.13228 0.85949 0.94221 0.90726 1.07418 1.36545 1.02898 0.28292 0.51427 0.30030 1.13231 0.85946 0.94409 0.91146 1.32268 1.04209 1.09704 0.50516 0.25195 0.34969 1.13226 0.85952 0.93911 0.90310 1.00873 1.20592 1.25879 0.25708 0.42583 0.43847 1.13231 0.85944 0.94626 0.90647 1.04478 1.33467 1.08075 0.24362 0.50555 0.33015 1.17437 0.81392 0.74015 0.59809 0.91133 0.92915 0.73931 0.10919 0.16119 0.03673 1.17433 0.81390 0.73426 0.65695 0.90187 0.90003 0.78921 0.12259 0.19831 0.03489 1.17432 0.81401 0.73766 0.55509 0.71975 0.91402 0.95916 0.01250 0.00383 0.34054 1.17433 0.81389 0.73472 0.65681 0.90521 0.91424 0.77612 0.24250 0.13932 -0.01335 1.17432 0.81367 0.74927 0.45618 0.91697 0.89846 0.77980 -0.12021 -0.11716 0.22320 1.17432 0.81376 0.75506 0.41330 0.89933 0.93484 0.77879 -0.19397 -0.19524 0.23673 1.17426 0.81365 0.75073 0.46505 0.92893 0.92938 0.78497 -0.08873 -0.15372 0.20860 1.17425 0.81370 0.75743 0.38926 0.94442 0.93437 0.77867 -0.14552 -0.35366 0.19695 1.17432 0.81394 0.75073 0.55930 0.94229 0.93737 0.76164 0.14907 0.10726 0.24519 1.17432 0.81391 0.75129 0.56370 0.93744 0.94191 0.75878 0.16678 0.16398 0.24124 1.17431 0.81381 0.74669 0.61136 0.92488 0.94466 0.76051 0.12803 0.25357 0.24715 1.17431 0.81382 0.74649 0.60807 0.92948 0.93963 0.76580 0.24428 0.23057 0.25488 1.17426 0.81370 0.75740 0.38914 0.94236 0.93250 0.78046 -0.13478 -0.28417 0.20246 1.17426 0.81370 0.75780 0.39513 0.94291 0.93554 0.77932 -0.10285 -0.30707 0.19738 1.17434 0.81397 0.75271 0.54231 0.93106 0.94068 0.76004 0.09193 0.19665 0.24605 1.17434 0.81396 0.75276 0.54054 0.92557 0.94569 0.76069 0.07081 0.20334 0.24680 1.17436 0.81409 0.75429 0.51693 0.93530 0.93578 0.75883 0.05783 0.06126 0.24546 1.17437 0.81410 0.75444 0.51930 0.94797 0.92368 0.75809 0.15428 -0.03862 0.24452 0.52296 0.24970 0.52153 0.22776 0.51855 0.24030 0.52553 0.26377 0.52016 0.23252 0.52052 0.23483 0.52107 0.22473 0.51926 0.23385 0.49351 0.15235 0.49955 0.16312 0.49515 0.15213 0.49759 0.16909 0.52063 0.23266 0.52045 0.23459 0.52056 0.24468 0.52064 0.24463 -2.0397 -0.2664 2.1840 3.0002 -97.1704 -110.3111 -138.0005 -1.8448 -9.8759 2.7576 17.9903 4.8496 -22.8398 -1.8448 -9.8759 2.7576 -43.2193 -12.5993 2.0282 15.0923 33.6328 23.7018 -12.8912 2.5236 11.0432 -5.9995 -6611.8237 -1445.9750 -404.9491 -260.0187 -84.4116 44.9397 -23.0075 3.9140 -6.7474 -1469.5454 -1397.0305 -372.8368 55.7657 -27.7222 10.0286 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 0 280.19019999999983 AuxInfo=1/0/N:22,21,20,19,14,13,16,15,18,17,12,10,11,9,8,6,7,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:38OOOOCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s4s7;s6;s8s9;s9;s11;s10;s12s13;s11;s12;s15;s16s17;s17;s18;s19;s20s21;s5;s6;s7;s8;s13;s14;s15;s16;s1;s2;s3;s4;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.770763 0.000000 2.839261 4.426427 0.000000 2.786647 4.937233 2.760149 0.000000 1.475619 2.475033 2.469039 3.078045 0.000000 2.514136 1.489849 3.843824 3.781710 1.544846 0.000000 2.464438 3.131647 1.474339 2.478018 1.536473 2.546685 0.000000 3.004400 3.834354 2.460161 1.500744 2.528654 2.998295 1.545779 0.000000 3.266802 2.413721 4.330671 3.389837 2.576597 1.520831 2.926333 2.554694 0.000000 3.446844 3.406584 3.820200 2.415883 2.906726 2.544341 2.566303 1.514684 1.399664 0.000000 4.472093 3.108474 5.784428 4.600040 3.907444 2.564696 4.372386 3.880503 1.453813 2.468184 0.000000 5.516590 4.435866 6.612117 4.976106 5.073951 3.901367 5.251830 4.373281 2.513325 2.861173 1.460448 0.000000 4.716721 4.625654 4.979667 3.081721 4.336434 3.869000 3.868814 2.520727 2.464992 1.439905 2.851267 2.453318 0.000000 5.588218 5.036229 6.238241 4.318007 5.215550 4.385933 5.015850 3.809784 2.865397 2.459994 2.497978 1.440128 1.384608 0.000000 5.049348 3.182073 6.662344 5.778143 4.474827 2.959367 5.257799 5.071275 2.517324 3.778225 1.416741 2.469860 4.266997 3.779767 0.000000 6.753016 5.443895 8.009510 6.339725 6.347373 5.052855 6.632361 5.788644 3.806862 4.276629 2.488597 1.415501 3.749403 2.488727 2.835761 0.000000 6.383540 4.490076 8.057193 6.994088 5.886596 4.375672 6.644168 6.340267 3.820345 4.946763 2.478826 2.861038 5.132553 4.300920 1.417375 2.472709 0.000000 7.150577 5.500115 8.669462 7.243789 6.717672 5.274339 7.253958 6.653667 4.339921 5.156570 2.886687 2.472607 4.925832 3.792190 2.484114 1.415528 1.458607 0.000000 7.251584 5.186231 9.070883 8.222523 6.763270 5.255946 7.685975 7.569960 5.016003 6.250138 3.803014 4.301822 6.547662 5.741779 2.498758 3.779721 1.441162 2.493943 0.000000 8.531673 6.825577 10.110366 8.630712 8.133231 6.672976 8.693676 8.075525 5.780610 6.570688 4.327129 3.801789 6.227995 4.991555 3.790131 2.502878 2.497434 1.440979 2.846410 0.000000 8.573988 6.538596 10.408672 9.416967 8.128112 6.617801 9.010154 8.795821 6.259101 7.411056 4.943156 5.138353 7.526643 6.549289 3.766134 4.271347 2.464335 2.856255 1.391500 2.455947 0.000000 9.150338 7.260559 10.882388 9.599920 8.740003 7.235004 9.462207 9.020511 6.584323 7.550165 5.156721 4.935186 7.388401 6.230909 4.276948 3.766965 2.859743 2.462644 2.456475 1.391379 1.439311 0.000000 2.047348 2.592286 2.722879 4.045475 1.106387 2.169224 2.178194 3.492602 3.493311 3.952094 4.720605 5.991975 5.391098 6.238481 5.051857 7.204195 6.449701 7.431082 7.151144 8.814273 8.540018 9.293068 0.000000 2.592106 2.140649 4.599244 4.374034 2.145470 1.109944 3.463910 3.884279 2.166812 3.336710 2.764375 4.160966 4.543795 4.864547 2.751298 5.131899 4.082121 5.132986 4.779945 6.459193 6.146313 6.879042 2.552951 0.000000 3.416010 2.833957 2.090442 3.426005 2.174196 2.806980 1.102930 2.183796 3.200817 2.953004 4.541558 5.428708 4.176038 5.246949 5.349292 6.763917 6.707394 7.340404 7.705583 8.758490 9.020645 9.494430 2.503164 3.843688 0.000000 4.041309 4.517620 2.782807 2.120324 3.479220 3.934138 2.178900 1.108022 3.372711 2.164485 4.576036 4.847801 2.694278 4.047851 5.832633 6.235990 7.036422 7.217537 8.311558 8.607355 9.492094 9.624743 4.324906 4.899133 2.440283 0.000000 5.210965 5.482507 5.046164 3.024884 4.922415 4.727009 4.177275 2.677144 3.440545 2.184059 3.946428 3.451992 1.095528 2.158531 5.362406 4.643795 6.205482 5.905253 7.628499 7.146011 8.574080 8.361447 5.973082 5.457949 4.505552 2.484726 0.000000 6.587742 6.099293 7.137973 5.068298 6.276754 5.481970 5.986798 4.679666 3.961514 3.457384 3.488152 2.190796 2.159325 1.096137 4.656526 2.715524 4.934831 4.127711 6.350054 5.102112 6.977776 6.439372 7.312447 5.937525 6.204369 4.757856 2.499002 0.000000 4.728074 2.622542 6.427179 5.948838 4.085686 2.586746 5.079956 5.215883 2.754493 4.142959 2.176750 3.467404 4.923452 4.668576 1.094108 3.929196 2.162627 3.468155 2.710304 4.657401 4.095808 4.902205 4.451062 2.184152 5.135864 6.050088 5.999679 5.620264 0.000000 7.592837 6.437783 8.717912 6.860018 7.237556 6.024377 7.384588 6.383331 4.681706 4.908283 3.479417 2.170694 4.086653 2.707846 3.933096 1.097380 3.470076 2.174838 4.664747 2.737071 4.919262 4.121437 8.145931 6.155782 7.522479 6.706154 4.797198 2.471295 5.026447 0.000000 1.005451 4.214357 2.913549 1.940225 2.019973 2.843496 2.518590 2.513544 3.105906 2.963526 4.296537 5.117695 4.062255 4.991818 5.097499 6.389203 6.379904 6.955123 7.389522 8.337524 8.658020 9.082898 2.867943 3.036390 3.575447 3.544104 4.453381 5.921283 4.990532 7.129405 0.000000 3.921488 0.993063 4.676174 5.538923 2.702025 2.034971 3.582189 4.543012 3.273192 4.283834 3.931350 5.321122 5.562667 5.985934 3.760935 6.259648 5.008532 6.165818 5.478342 7.432980 6.841205 7.718061 2.411485 2.338629 3.295809 5.261404 6.402863 7.057201 2.960339 7.289414 4.562379 0.000000 2.274454 4.656253 0.996932 2.857389 2.370757 3.885505 1.998940 2.950417 4.538747 4.186363 5.967414 6.873892 5.395559 6.596210 6.749248 8.244138 8.146375 8.829302 9.094956 10.260852 10.443806 10.976615 2.521287 4.427203 2.812336 3.504597 5.529833 7.522271 6.443525 8.991964 2.480859 4.784325 0.000000 3.093004 5.475168 2.336037 0.996548 3.424193 4.420203 2.610296 2.011747 4.233579 3.262552 5.520375 5.935376 3.932980 5.230140 6.667390 7.311786 7.924128 8.215073 9.124853 9.610475 10.348082 10.568082 4.220211 5.042951 3.538809 2.323556 3.712733 5.938299 6.755773 7.820839 2.393882 5.988052 2.434665 0.000000 7.009051 4.860926 8.883598 8.323601 6.496231 5.043204 7.552076 7.653518 5.128432 6.465367 4.140391 4.938437 6.983201 6.355375 2.727149 4.658204 2.190254 3.484094 1.096564 3.942974 2.164021 3.455079 6.725334 4.460996 7.550718 8.454053 8.078335 7.081635 2.478170 5.619502 7.292911 4.960622 8.851299 9.169513 0.000000 9.212635 7.646734 10.685675 9.023885 8.849132 7.439187 9.285815 8.517620 6.395016 7.003708 4.967093 4.147147 6.442767 5.110157 4.669694 2.736057 3.486818 2.190466 3.943007 1.096599 3.455283 2.164847 9.602900 7.300620 9.363425 8.960874 7.253228 4.982560 5.615181 2.511296 8.919477 8.322904 10.875001 10.007651 5.039570 0.000000 9.310972 7.217364 11.211623 10.349241 8.870465 7.379697 9.834772 9.725860 7.173599 8.382817 5.919610 6.209932 8.573261 7.629446 4.656936 5.366773 3.459202 3.951584 2.161506 3.438876 1.095469 2.194960 9.184232 6.833564 9.823441 10.450060 9.631474 8.072745 4.802603 5.996357 9.472529 7.398965 11.209694 11.262444 2.498235 4.349241 0.000000 10.224126 8.336165 11.971430 10.638651 9.834170 8.330211 10.550216 10.078864 7.665215 8.596877 6.229685 5.915132 8.360590 7.148553 5.372410 4.660612 3.955130 3.458145 3.439436 2.161693 2.195146 1.095538 10.382869 7.960231 10.574606 10.659880 9.299230 7.249311 5.978118 4.833108 10.143487 8.777415 12.066005 11.613651 4.348777 2.499947 2.513793 0.000000 0.6982127 0.1580371 0.1369186 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= 244 244 244 244 244 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 11764 LenP2D= 38042. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.34D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 243 243 244 244 244 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -994.765603145984 -994.889758367632 -0.124155221648 -995.090327562909 -0.200569195277 -995.105829761590 -0.015502198681 -995.108723778025 -0.002894016434 -995.111138222517 -0.002414444492 -995.111266824792 -0.000128602275 -995.111283231737 -0.000016406946 -995.111429052615 -0.000145820878 -995.111429185559 -0.000000132944 -995.111429354126 -0.000000168567 -995.111429494612 -0.000000140486 -995.111429509072 -0.000000014460 -995.111429509818 -0.000000000746 -995.111429510233 -0.000000000415 -995.111429510276 -0.000000000042 -995.111429510227 0.000000000048 -995.111429510 17 9.917797993352e+02 -5.852683423678e+03 2.101627142973e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.02492537e-01 -1.04803381e-01 8.59266398e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 8 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 0.014229571 -0.004227016 -0.022083522 0.010257267 0.001513378 0.030700533 -0.024939191 -0.014280766 -0.020912646 0.006090873 0.016639026 -0.024823830 -0.004531632 0.008427869 0.004172392 0.000855146 0.014843148 -0.016789631 0.024315944 -0.000188038 0.015098713 0.015219552 -0.009065120 0.007027583 -0.024225117 0.002992895 0.002509854 0.002101305 -0.028544419 -0.000797393 0.001070067 -0.027448472 -0.001802555 0.022846726 0.014215364 -0.000308923 0.016049645 0.021737475 0.001012749 -0.027015304 0.021740549 0.002031412 -0.012555133 -0.006960897 -0.001029846 0.002157152 0.005349648 0.000261159 -0.024453562 -0.017513742 -0.000152032 -0.001735669 0.028669104 0.001521937 0.020636319 -0.019016761 -0.001661894 0.028804399 0.000597569 -0.000973927 -0.015131776 -0.029378259 -0.000825964 0.007404279 0.032368767 0.001248237 0.000000393 -0.010429347 0.012085657 0.000515115 -0.003062190 -0.011312211 0.010156912 -0.000557702 0.007229458 -0.001295468 0.006315801 0.014408911 -0.005144392 0.002938796 -0.000010404 0.004587434 0.003807490 0.000004806 -0.002433536 -0.003586863 0.001107503 0.000405608 0.004220283 0.000115210 -0.014959123 0.003325051 -0.006318802 -0.003136253 -0.018173129 0.003635590 -0.012766405 0.008025803 0.009648684 -0.018729914 -0.003449780 -0.003789891 -0.004192410 -0.004425702 -0.000018686 -0.000391969 0.006125874 0.000299020 0.003626656 -0.005245072 -0.000356041 0.006306493 0.001699385 -0.000151211 0.032368767 0.012830931 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -995.150468608260 -995.150546363733 -0.000077755473 -995.150545994331 0.000000369403 -995.150675031564 -0.000129037233 -995.150674834662 0.000000196902 -995.150675511656 -0.000000676995 -995.150675662674 -0.000000151018 -995.150675755932 -0.000000093258 -995.150675757313 -0.000000001381 -995.150675757523 -0.000000000210 -995.150675757576 -0.000000000053 -995.150675757563 0.000000000013 -995.150675758 12 9.903330237720e+02 -5.812335858809e+03 2.081946846093e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.781836 -18.773867 -18.772492 -18.763751 -9.969233 -9.967799 -9.964837 -9.962577 -9.927445 -9.926517 -9.924256 -9.923516 -9.922312 -9.921994 -9.913713 -9.912444 -9.912274 -9.912079 -9.911196 -9.911108 -9.911016 -9.909463 -0.964561 -0.939912 -0.930993 -0.921382 -0.809700 -0.785427 -0.749649 -0.727492 -0.711156 -0.693603 -0.680642 -0.658220 -0.643964 -0.594139 -0.587331 -0.567373 -0.552870 -0.542099 -0.518732 -0.495776 -0.483118 -0.472540 -0.468571 -0.465683 -0.450456 -0.442376 -0.426095 -0.417981 -0.408180 -0.403222 -0.397192 -0.392837 -0.382162 -0.375330 -0.367098 -0.361826 -0.359141 -0.347513 -0.343333 -0.327990 -0.319732 -0.314851 -0.308320 -0.302590 -0.299043 -0.289745 -0.279644 -0.276594 -0.272932 -0.251091 -0.247020 -0.236526 -0.230307 -0.225940 -0.219420 -0.183359 -0.098292 -0.053445 -0.043792 -0.010546 0.002500 0.019212 0.042789 0.064072 0.076073 0.087150 0.093799 0.096745 0.103614 0.106892 0.108381 0.111502 0.119375 0.127520 0.129431 0.133094 0.136556 0.138880 0.144040 0.149272 0.167455 0.170714 0.179921 0.184555 0.195832 0.207881 0.208967 0.213127 0.220775 0.223240 0.227779 0.236408 0.244003 0.258115 0.259372 0.264846 0.271780 0.277538 0.282406 0.296937 0.302870 0.309600 0.313451 0.318858 0.325018 0.333182 0.341721 0.347012 0.351645 0.353415 0.356180 0.362197 0.365100 0.372970 0.377668 0.379204 0.383330 0.391673 0.397015 0.401505 0.404112 0.407964 0.412451 0.419392 0.422352 0.427267 0.438843 0.446091 0.450828 0.464849 0.470436 0.483751 0.485855 0.490441 0.509080 0.514396 0.535365 0.538619 0.545197 0.552390 0.557255 0.563392 0.577270 0.590602 0.604550 0.613463 0.619752 0.627295 0.638046 0.644200 0.665263 0.670843 0.684261 0.695884 0.714982 0.733923 0.750078 0.765104 0.772510 0.802561 0.805142 0.828601 0.840216 0.849021 0.863047 0.863579 0.891950 0.898499 0.910030 0.913684 0.930472 0.940637 0.943704 0.963122 0.970880 0.984050 0.991340 0.992931 1.008696 1.031172 1.032254 1.043469 1.047977 1.059438 1.082828 1.096811 1.136543 1.145607 1.158625 1.177251 1.193471 1.203813 1.218512 1.221629 1.262951 1.284292 1.294768 1.330915 1.368985 1.388572 1.408176 1.434182 1.450766 1.467091 1.686369 1.723736 1.761402 1.782860 22.267429 22.435376 22.501882 22.516354 22.563241 22.583857 22.584586 22.625910 22.632019 22.656859 22.667945 22.685338 22.717998 22.756652 22.759380 22.788776 22.794167 22.825999 41.486143 41.513091 41.522412 41.540084 29.118354 29.118371 29.118276 29.118045 15.957764 15.957818 15.957646 15.957869 15.952457 15.953190 15.952683 15.952923 15.953365 15.952923 15.953517 15.955614 15.953827 15.955400 15.954410 15.952742 15.954676 15.952375 2.290074 2.503202 2.625394 2.664848 1.497902 1.529001 1.593112 1.596081 1.627326 1.656014 1.702404 1.729307 1.680189 1.552069 1.569829 1.571094 1.574224 1.348096 1.600803 1.430443 1.483687 1.371125 1.458347 1.463086 1.456618 1.404152 1.410258 1.417785 1.484250 1.453896 1.453478 1.381647 1.505844 1.285181 1.482391 1.010858 1.422244 1.508601 1.531594 1.110837 1.725300 1.895400 2.067247 1.791056 1.804722 1.715846 2.019241 1.172313 1.163819 2.154478 2.266775 1.277042 2.214032 1.418930 2.112698 1.276080 1.416796 1.512501 1.529933 1.431504 1.666052 1.744426 1.511046 1.933324 1.764239 1.892580 1.768884 1.234724 1.464134 1.151486 1.305805 1.591023 1.288768 1.436734 1.332020 1.369131 1.373461 1.722380 1.573993 1.856015 1.572575 2.107869 1.612877 1.502758 2.014637 1.534577 1.652341 1.292887 1.356233 1.440480 1.606662 1.393800 1.315199 2.059988 1.303013 1.827844 1.539042 1.461758 1.362009 1.721781 1.543450 1.848814 1.575781 1.944368 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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 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 37 H 1S 2S 38 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 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 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|37 H 1S|2S|38 H 1S|2S 1.13235 0.85945 0.94321 0.91781 1.30425 1.12142 1.01050 0.52977 0.32611 0.30737 1.13241 0.85939 0.94851 0.92966 1.32563 1.02375 1.07061 0.52200 0.25714 0.36356 1.13236 0.85944 0.94415 0.91950 1.02629 1.26776 1.13965 0.33424 0.49359 0.35087 1.13239 0.85942 0.94558 0.93030 1.03793 1.32555 1.06020 0.27806 0.52844 0.36150 1.17444 0.81392 0.73592 0.62154 0.89216 0.93771 0.71906 0.13157 0.20795 0.07328 1.17442 0.81387 0.73189 0.67732 0.89848 0.88842 0.77016 0.11817 0.18881 0.05208 1.17440 0.81403 0.73752 0.56417 0.71139 0.89112 0.95737 0.03058 -0.01330 0.26514 1.17443 0.81388 0.73423 0.67959 0.88950 0.91902 0.74424 0.14954 0.18333 0.04600 1.17433 0.81367 0.74904 0.45557 0.91567 0.90215 0.77783 -0.09927 -0.13060 0.22592 1.17434 0.81380 0.75124 0.44370 0.89586 0.92688 0.77947 -0.17699 -0.18787 0.23378 1.17432 0.81369 0.74803 0.50842 0.91828 0.91669 0.77711 -0.07982 -0.18150 0.21428 1.17434 0.81377 0.75323 0.44916 0.92957 0.91152 0.76963 -0.13563 -0.35418 0.20261 1.17436 0.81397 0.75118 0.56198 0.93892 0.92186 0.75886 0.12693 0.10599 0.24116 1.17437 0.81395 0.75155 0.57397 0.93043 0.93133 0.75412 0.17154 0.15452 0.24353 1.17433 0.81383 0.74703 0.61689 0.92155 0.94316 0.75927 0.12957 0.24839 0.24514 1.17433 0.81386 0.74595 0.61550 0.92182 0.93564 0.76460 0.24866 0.22703 0.25868 1.17435 0.81376 0.75298 0.45726 0.92896 0.91024 0.76840 -0.12994 -0.29764 0.20726 1.17435 0.81378 0.75373 0.45687 0.92463 0.91537 0.76803 -0.10300 -0.30929 0.20295 1.17438 0.81399 0.75293 0.55227 0.92572 0.92881 0.75742 0.09657 0.18315 0.24920 1.17438 0.81399 0.75275 0.55212 0.91071 0.94292 0.75869 0.07942 0.18679 0.24965 1.17441 0.81413 0.75394 0.53606 0.92954 0.92072 0.75338 0.04968 0.06600 0.24655 1.17441 0.81414 0.75428 0.53791 0.94126 0.90927 0.75242 0.14752 -0.03663 0.24672 0.51674 0.22855 0.51365 0.23943 0.51289 0.22612 0.51584 0.23443 0.51553 0.23824 0.51581 0.23977 0.51747 0.21897 0.51537 0.23717 0.46226 0.17521 0.48940 0.17058 0.47609 0.15562 0.47769 0.16465 0.51632 0.24095 0.51590 0.24190 0.51594 0.25491 0.51588 0.25479 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 O O O O 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 -0.452246 -0.432659 -0.467859 -0.459380 -0.307553 -0.313628 -0.132427 -0.333775 0.215696 0.345796 0.190502 0.485976 -0.395216 -0.499317 -0.599156 -0.706077 0.414357 0.402593 -0.434449 -0.421415 -0.244408 -0.241296 0.254715 0.246916 0.260989 0.249732 0.246229 0.244426 0.263551 0.247462 0.362532 0.340020 0.368291 0.357665 0.242725 0.242203 0.229157 0.229328 0.00000 4.79678280e-01 -7.33825128e-02 9.81689000e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2192 -0.1865 0.2495 1.2584 -119.0058 -109.2517 -139.1638 -1.4196 -1.2486 -1.2718 3.4680 13.2221 -16.6900 -1.4196 -1.2486 -1.2718 130.4025 -11.1189 -11.3238 21.2030 19.8588 -34.7950 2.2815 6.6074 16.0566 3.9770 -7563.3319 -1478.1212 -420.7184 -125.1794 276.9626 46.4037 -22.3682 77.2066 14.8759 -1472.7484 -1513.1441 -392.5200 -0.8726 -36.2779 -8.3028 0 -995.1506758 3.196E-9 3.817E-5 2.5783447,9.8302711,-12.4086158,-1.0554647,-0.9282936,-0.9455178 C01 [X(C18H16O4)] 0.4796783 -0.0733825 0.0981689 @ -0.000005298 0.000166545 -0.000068286 -0.000081643 0.000006165 -0.000137549 -0.000073451 -0.000003712 -0.000014521 0.000088238 -0.000045317 0.000027387 -0.000025335 0.000000376 0.000155733 0.000017761 -0.000045861 0.000132849 0.000082520 -0.000000304 0.000043926 -0.000035048 0.000008056 -0.000054208 0.000049796 0.000021742 -0.000025674 0.000024860 -0.000043704 -0.000006634 -0.000006316 0.000004185 -0.000004206 -0.000005159 -0.000027720 0.000003538 0.000001298 0.000047396 -0.000007126 0.000001585 -0.000000826 0.000006864 -0.000017234 0.000030375 0.000003809 -0.000009169 0.000007398 -0.000001550 0.000020689 -0.000013673 0.000000564 0.000010319 -0.000016281 0.000002401 -0.000004596 0.000001281 -0.000000757 -0.000010048 -0.000005679 0.000002898 -0.000009770 -0.000011926 -0.000001788 0.000002774 0.000003007 -0.000001684 -0.000000132 0.000001473 -0.000007409 -0.000009351 0.000010115 -0.000000093 0.000029739 0.000011388 -0.000002925 -0.000003149 0.000005789 0.000009466 0.000002335 -0.000015882 0.000008515 0.000015805 -0.000003848 0.000011086 0.000009591 -0.000014254 -0.000013473 0.000005514 -0.000004684 0.000003682 0.000014065 -0.000029704 -0.000052498 0.000030249 0.000027974 0.000009580 -0.000064466 -0.000067623 -0.000038614 -0.000045709 0.000018582 0.000021439 -0.000004397 -0.000001736 -0.000005103 0.000001122 -0.000006207 0.000003846 0.000002866 0.000000806 -0.000004820 -0.000000856 -0.000013715 0.000001335 280.19019999999983 AuxInfo=1/0/N:22,21,20,19,14,13,16,15,18,17,12,10,11,9,8,6,7,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:38OOOOCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s4s7;s6;s8s9;s9;s11;s10;s12s13;s11;s12;s15;s16s17;s17;s18;s19;s20s21;s5;s6;s7;s8;s13;s14;s15;s16;s1;s2;s3;s4;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2152 CBGUSER 000157188 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.19019999999983 0 1 AuxInfo=1/0/N:22,21,20,19,14,13,16,15,18,17,12,10,11,9,8,6,7,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:38OOOOCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s4s7;s6;s8s9;s9;s11;s10;s12s13;s11;s12;s15;s16s17;s17;s18;s19;s20s21;s5;s6;s7;s8;s13;s14;s15;s16;s1;s2;s3;s4;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9047.inp" -scrdir="/scratch/" chk=000157188-Freq.chk nprocshared=12 mem=21GB #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 000157188 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 16 16 16 16 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 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 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 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 (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| 0.000256 0.000052 0.023192 0.006122 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.762889e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1744.9053230002 252 592 252 78 78 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 38 38 38 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 0 280.19019999999983 AuxInfo=1/0/N:22,21,20,19,14,13,16,15,18,17,12,10,11,9,8,6,7,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:38OOOOCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s4s7;s6;s8s9;s9;s11;s10;s12s13;s11;s12;s15;s16s17;s17;s18;s19;s20s21;s5;s6;s7;s8;s13;s14;s15;s16;s1;s2;s3;s4;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.770762 0.000000 2.839261 4.426427 0.000000 2.786648 4.937234 2.760149 0.000000 1.475618 2.475034 2.469038 3.078045 0.000000 2.514136 1.489849 3.843823 3.781711 1.544846 0.000000 2.464437 3.131647 1.474339 2.478018 1.536473 2.546685 0.000000 3.004400 3.834354 2.460160 1.500745 2.528654 2.998295 1.545778 0.000000 3.266801 2.413722 4.330670 3.389837 2.576597 1.520831 2.926332 2.554693 0.000000 3.446843 3.406584 3.820200 2.415883 2.906726 2.544341 2.566303 1.514684 1.399663 0.000000 4.472093 3.108474 5.784428 4.600041 3.907444 2.564696 4.372386 3.880503 1.453814 2.468184 0.000000 5.516590 4.435866 6.612117 4.976107 5.073952 3.901368 5.251830 4.373281 2.513325 2.861173 1.460448 0.000000 4.716720 4.625654 4.979667 3.081721 4.336434 3.869000 3.868813 2.520726 2.464992 1.439905 2.851268 2.453319 0.000000 5.588218 5.036229 6.238240 4.318007 5.215551 4.385934 5.015850 3.809784 2.865397 2.459994 2.497978 1.440128 1.384609 0.000000 5.049347 3.182073 6.662344 5.778143 4.474827 2.959367 5.257798 5.071274 2.517324 3.778224 1.416741 2.469860 4.266997 3.779767 0.000000 6.753016 5.443895 8.009510 6.339726 6.347373 5.052855 6.632361 5.788645 3.806862 4.276629 2.488596 1.415501 3.749404 2.488728 2.835760 0.000000 6.383540 4.490076 8.057193 6.994088 5.886597 4.375672 6.644168 6.340267 3.820346 4.946763 2.478826 2.861039 5.132553 4.300921 1.417375 2.472709 0.000000 7.150576 5.500115 8.669461 7.243789 6.717672 5.274339 7.253957 6.653667 4.339921 5.156570 2.886687 2.472607 4.925832 3.792190 2.484114 1.415527 1.458607 0.000000 7.251583 5.186230 9.070882 8.222524 6.763270 5.255946 7.685974 7.569959 5.016003 6.250138 3.803013 4.301822 6.547662 5.741779 2.498759 3.779721 1.441162 2.493943 0.000000 8.531673 6.825577 10.110366 8.630713 8.133232 6.672977 8.693676 8.075525 5.780610 6.570688 4.327129 3.801789 6.227996 4.991555 3.790131 2.502877 2.497435 1.440979 2.846411 0.000000 8.573987 6.538596 10.408672 9.416967 8.128112 6.617801 9.010154 8.795821 6.259101 7.411056 4.943156 5.138353 7.526643 6.549289 3.766134 4.271347 2.464335 2.856255 1.391501 2.455947 0.000000 9.150337 7.260559 10.882387 9.599920 8.740003 7.235003 9.462206 9.020510 6.584323 7.550164 5.156721 4.935185 7.388401 6.230909 4.276948 3.766964 2.859742 2.462643 2.456475 1.391378 1.439311 0.000000 2.047347 2.592287 2.722878 4.045475 1.106387 2.169224 2.178194 3.492602 3.493311 3.952094 4.720605 5.991975 5.391098 6.238482 5.051857 7.204195 6.449701 7.431082 7.151144 8.814273 8.540019 9.293068 0.000000 2.592106 2.140648 4.599243 4.374034 2.145470 1.109944 3.463910 3.884279 2.166812 3.336709 2.764375 4.160966 4.543795 4.864547 2.751298 5.131898 4.082121 5.132986 4.779944 6.459193 6.146313 6.879042 2.552951 0.000000 3.416010 2.833957 2.090442 3.426006 2.174196 2.806980 1.102931 2.183796 3.200816 2.953004 4.541558 5.428708 4.176037 5.246949 5.349291 6.763917 6.707394 7.340403 7.705582 8.758490 9.020645 9.494429 2.503164 3.843688 0.000000 4.041308 4.517620 2.782807 2.120324 3.479219 3.934138 2.178900 1.108022 3.372710 2.164484 4.576035 4.847801 2.694277 4.047850 5.832632 6.235989 7.036422 7.217536 8.311558 8.607355 9.492094 9.624742 4.324906 4.899132 2.440283 0.000000 5.210965 5.482507 5.046164 3.024884 4.922415 4.727009 4.177275 2.677144 3.440545 2.184059 3.946428 3.451992 1.095528 2.158531 5.362406 4.643796 6.205483 5.905253 7.628499 7.146012 8.574080 8.361447 5.973082 5.457949 4.505552 2.484726 0.000000 6.587742 6.099293 7.137973 5.068297 6.276754 5.481970 5.986798 4.679665 3.961514 3.457385 3.488153 2.190797 2.159325 1.096137 4.656526 2.715525 4.934832 4.127712 6.350055 5.102113 6.977776 6.439372 7.312447 5.937525 6.204369 4.757855 2.499002 0.000000 4.728074 2.622542 6.427179 5.948838 4.085686 2.586746 5.079956 5.215883 2.754493 4.142959 2.176750 3.467404 4.923452 4.668576 1.094108 3.929196 2.162627 3.468155 2.710303 4.657401 4.095808 4.902205 4.451062 2.184152 5.135864 6.050087 5.999679 5.620264 0.000000 7.592837 6.437783 8.717911 6.860018 7.237556 6.024377 7.384588 6.383331 4.681706 4.908282 3.479417 2.170694 4.086653 2.707846 3.933096 1.097380 3.470076 2.174839 4.664748 2.737072 4.919262 4.121437 8.145931 6.155782 7.522478 6.706154 4.797198 2.471296 5.026446 0.000000 1.005452 4.214358 2.913549 1.940225 2.019974 2.843496 2.518590 2.513545 3.105906 2.963526 4.296538 5.117696 4.062255 4.991818 5.097499 6.389204 6.379905 6.955124 7.389522 8.337525 8.658021 9.082898 2.867943 3.036391 3.575447 3.544103 4.453380 5.921283 4.990533 7.129405 0.000000 3.921487 0.993063 4.676173 5.538923 2.702025 2.034970 3.582188 4.543011 3.273192 4.283833 3.931350 5.321122 5.562667 5.985934 3.760935 6.259648 5.008533 6.165818 5.478342 7.432981 6.841206 7.718061 2.411484 2.338629 3.295808 5.261403 6.402863 7.057202 2.960340 7.289414 4.562379 0.000000 2.274453 4.656253 0.996932 2.857389 2.370757 3.885505 1.998940 2.950417 4.538746 4.186363 5.967414 6.873892 5.395559 6.596210 6.749248 8.244138 8.146375 8.829301 9.094955 10.260853 10.443806 10.976614 2.521287 4.427202 2.812337 3.504597 5.529833 7.522271 6.443525 8.991964 2.480859 4.784324 0.000000 3.093004 5.475169 2.336038 0.996548 3.424193 4.420203 2.610296 2.011748 4.233579 3.262552 5.520375 5.935376 3.932980 5.230141 6.667389 7.311787 7.924129 8.215073 9.124854 9.610475 10.348082 10.568082 4.220211 5.042951 3.538809 2.323557 3.712732 5.938300 6.755773 7.820839 2.393882 5.988052 2.434665 0.000000 7.009051 4.860925 8.883597 8.323601 6.496231 5.043203 7.552075 7.653518 5.128432 6.465366 4.140390 4.938437 6.983201 6.355375 2.727149 4.658204 2.190254 3.484094 1.096564 3.942974 2.164021 3.455080 6.725334 4.460996 7.550717 8.454052 8.078335 7.081636 2.478170 5.619502 7.292911 4.960622 8.851298 9.169513 0.000000 9.212636 7.646733 10.685676 9.023886 8.849133 7.439187 9.285815 8.517620 6.395017 7.003708 4.967094 4.147148 6.442768 5.110158 4.669694 2.736058 3.486818 2.190466 3.943007 1.096599 3.455283 2.164846 9.602901 7.300620 9.363425 8.960874 7.253229 4.982561 5.615181 2.511297 8.919478 8.322904 10.875001 10.007652 5.039570 0.000000 9.310971 7.217363 11.211622 10.349241 8.870465 7.379697 9.834771 9.725859 7.173600 8.382816 5.919609 6.209932 8.573261 7.629446 4.656936 5.366773 3.459201 3.951584 2.161506 3.438876 1.095469 2.194960 9.184232 6.833564 9.823441 10.450059 9.631474 8.072746 4.802603 5.996358 9.472529 7.398965 11.209694 11.262444 2.498235 4.349241 0.000000 10.224126 8.336165 11.971430 10.638652 9.834170 8.330211 10.550216 10.078864 7.665215 8.596877 6.229685 5.915132 8.360591 7.148553 5.372410 4.660612 3.955130 3.458145 3.439437 2.161693 2.195146 1.095539 10.382869 7.960231 10.574606 10.659880 9.299231 7.249312 5.978118 4.833109 10.143488 8.777416 12.066005 11.613651 4.348778 2.499947 2.513793 0.000000 C18H16O4 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 0 280.19019999999983 AuxInfo=1/0/N:22,21,20,19,14,13,16,15,18,17,12,10,11,9,8,6,7,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:38OOOOCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s4s7;s6;s8s9;s9;s11;s10;s12s13;s11;s12;s15;s16s17;s17;s18;s19;s20s21;s5;s6;s7;s8;s13;s14;s15;s16;s1;s2;s3;s4;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6982127 0.1580371 0.1369186 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= 13530 NPrTT= 69888 LenC2= 11764 LenP2D= 38042. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.34D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 243 244 244 244 244 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -994.851269764412 -994.958807182447 -0.107537418035 -995.125628218852 -0.166821036405 -995.144003905266 -0.018375686414 -995.148549747287 -0.004545842021 -995.150452285795 -0.001902538508 -995.150513047736 -0.000060761941 -995.150540959609 -0.000027911873 -995.150672784434 -0.000131824826 -995.150673010634 -0.000000226200 -995.150673128331 -0.000000117698 -995.150673357616 -0.000000229285 -995.150673387388 -0.000000029771 -995.150673389397 -0.000000002010 -995.150673389788 -0.000000000391 -995.150673389787 0.000000000001 -995.150673389779 0.000000000008 -995.150673390 17 9.903331688663e+02 -5.812336070784e+03 2.081946905528e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516430483. IVT= 214090 IEndB= 214090 NGot= 2818572288 MDV= 2310238818 LenX= 2310238818 LenY= 2310174873 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= 31878 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 2818571652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227698. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 1.04D+03 2.02D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 2.14D+02 2.78D+00. 114 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 1.28D+00 1.30D-01. 114 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 4.50D-04 1.48D-03. 90 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 7.74D-08 1.96D-05. 9 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 1.26D-11 3.58D-07. 3 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 3.61D-15 4.51D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 558 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 361.267 28.360 218.115 -8.539 -4.072 106.277 692.865 77.903 497.625 -24.519 -12.862 184.070 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3199.700S 2017-08-31T05:51:00.000+02:00 -18.78184 -18.77387 -18.77250 -18.76375 -9.96923 -9.96780 -9.96483 -9.96258 -9.92743 -9.92651 -9.92425 -9.92351 -9.92231 -9.92199 -9.91371 -9.91244 -9.91227 -9.91208 -9.91119 -9.91111 -9.91102 -9.90946 -0.96456 -0.93991 -0.93099 -0.92138 -0.80970 -0.78542 -0.74965 -0.72749 -0.71116 -0.69360 -0.68064 -0.65822 -0.64396 -0.59414 -0.58733 -0.56737 -0.55287 -0.54210 -0.51873 -0.49577 -0.48312 -0.47254 -0.46857 -0.46568 -0.45046 -0.44238 -0.42610 -0.41798 -0.40818 -0.40322 -0.39719 -0.39284 -0.38216 -0.37533 -0.36710 -0.36182 -0.35914 -0.34751 -0.34333 -0.32799 -0.31973 -0.31485 -0.30832 -0.30259 -0.29904 -0.28974 -0.27964 -0.27659 -0.27293 -0.25109 -0.24702 -0.23653 -0.23031 -0.22594 -0.21942 -0.18336 -0.09829 -0.05345 -0.04379 -0.01054 0.00250 0.01921 0.04279 0.06408 0.07608 0.08715 0.09380 0.09675 0.10362 0.10690 0.10839 0.11151 0.11938 0.12752 0.12943 0.13310 0.13656 0.13888 0.14404 0.14927 0.16746 0.17072 0.17992 0.18456 0.19583 0.20788 0.20897 0.21313 0.22076 0.22324 0.22778 0.23642 0.24400 0.25812 0.25938 0.26485 0.27180 0.27755 0.28242 0.29694 0.30287 0.30960 0.31346 0.31886 0.32502 0.33321 0.34173 0.34704 0.35165 0.35344 0.35619 0.36220 0.36512 0.37298 0.37770 0.37923 0.38333 0.39169 0.39703 0.40152 0.40413 0.40800 0.41246 0.41939 0.42240 0.42728 0.43885 0.44609 0.45084 0.46485 0.47044 0.48376 0.48586 0.49045 0.50907 0.51439 0.53537 0.53863 0.54519 0.55239 0.55725 0.56341 0.57729 0.59061 0.60455 0.61347 0.61975 0.62732 0.63806 0.64421 0.66527 0.67085 0.68427 0.69588 0.71500 0.73392 0.75008 0.76511 0.77251 0.80255 0.80514 0.82860 0.84022 0.84903 0.86305 0.86358 0.89196 0.89849 0.91003 0.91369 0.93047 0.94064 0.94371 0.96313 0.97089 0.98406 0.99136 0.99293 1.00870 1.03117 1.03226 1.04348 1.04799 1.05943 1.08283 1.09681 1.13655 1.14561 1.15861 1.17721 1.19346 1.20381 1.21852 1.22161 1.26295 1.28429 1.29477 1.33094 1.36898 1.38858 1.40819 1.43419 1.45077 1.46709 1.68638 1.72373 1.76140 1.78284 22.26743 22.43538 22.50188 22.51635 22.56324 22.58386 22.58459 22.62591 22.63202 22.65686 22.66795 22.68534 22.71800 22.75665 22.75938 22.78878 22.79417 22.82601 41.48614 41.51309 41.52241 41.54008 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 O O O O 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 -0.452271 -0.432685 -0.467802 -0.459354 -0.307316 -0.313666 -0.132748 -0.333705 0.215757 0.345719 0.190598 0.485890 -0.395223 -0.499249 -0.599110 -0.705979 0.414289 0.402519 -0.434402 -0.421389 -0.244412 -0.241296 0.254683 0.246883 0.261017 0.249727 0.246230 0.244408 0.263531 0.247440 0.362526 0.340022 0.368303 0.357671 0.242718 0.242190 0.229160 0.229327 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 O O O O C C C C C C C C C C C C C C C C C C -0.089745 -0.092663 -0.099499 -0.101683 -0.052633 -0.066783 0.128269 -0.083979 0.215757 0.345719 0.190598 0.485890 -0.148994 -0.254841 -0.335579 -0.458539 0.414289 0.402519 -0.191684 -0.179199 -0.015252 -0.011970 0.00000 -4.78085333e-01 -7.89112658e-02 -1.01244008e-01 3.61266874e+02 2.83601035e+01 2.18115030e+02 -8.53857487e+00 -4.07169066e+00 1.06276537e+02 -7.8913 -0.0009 -0.0008 -0.0007 4.4352 14.3828 42.8627 56.7717 81.4191 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.8553 56.6523 81.3943 113.5903 119.7683 139.1044 164.0407 209.7828 228.9577 240.5198 244.9240 254.2800 281.9704 287.7521 304.0140 308.4398 372.3387 396.7857 410.7433 416.9999 436.0397 471.1706 472.7044 487.5107 514.4307 529.2507 536.3573 547.2722 609.1095 613.1840 625.0821 650.3532 677.6961 722.0381 725.2954 753.5803 760.6262 775.7263 779.3983 802.9269 811.2057 826.9940 857.8978 877.4314 883.7346 892.2063 895.5065 926.7036 934.8394 947.4664 967.6491 979.8924 986.7425 991.1363 1008.1446 1014.8131 1044.1764 1070.2765 1115.8672 1131.4613 1168.0225 1172.4675 1173.6526 1183.0097 1193.8037 1210.4128 1220.5917 1232.9787 1239.2807 1276.9255 1286.0522 1291.5445 1299.1113 1306.7181 1325.1336 1328.1437 1343.5804 1372.0222 1380.0484 1401.1553 1407.7047 1418.8808 1424.7813 1437.6036 1440.1163 1465.1261 1486.1674 1555.6712 1568.7301 1590.5198 1631.4869 1638.4294 2976.1955 2993.0840 3020.5479 3066.2059 3118.5699 3120.5752 3125.3295 3126.0845 3143.4486 3150.7514 3153.1065 3162.4372 3310.8360 3469.6547 3487.9330 3528.6050 6.2160 4.9104 5.3908 5.4144 5.9273 5.7150 5.9391 6.3159 3.8569 5.6366 4.7887 4.5642 4.6363 1.1161 4.7344 4.7581 1.5411 3.9150 4.9522 3.5805 4.7143 2.9501 3.9174 1.4669 3.4341 3.1760 4.0035 4.0210 5.0051 5.9506 4.9897 4.1805 5.1544 4.6546 1.2709 1.3093 4.7707 3.8462 3.1362 3.0500 2.5082 1.7304 1.5479 3.4916 4.1091 4.2778 1.6472 2.2744 4.1120 5.9368 1.3955 1.4267 3.9600 1.3516 3.7288 2.3064 3.0029 2.3398 2.1971 1.6769 1.3340 1.1916 1.3959 1.1556 1.3132 1.2548 1.3122 1.5478 1.5472 2.3012 1.7386 1.3575 1.7028 1.6624 1.3313 1.3699 1.7737 1.7453 1.5377 2.5242 2.5605 1.4625 1.7935 4.1222 7.6422 3.0968 3.0734 5.6195 8.5162 5.6071 7.0388 6.6528 1.0837 1.0857 1.0862 1.0866 1.0908 1.0863 1.0881 1.0873 1.0952 1.0980 1.0905 1.1003 1.0666 1.0655 1.0642 1.0661 0.0067 0.0093 0.0210 0.0412 0.0501 0.0652 0.0942 0.1638 0.1191 0.1921 0.1692 0.1739 0.2172 0.0544 0.2578 0.2667 0.1259 0.3632 0.4923 0.3668 0.5281 0.3859 0.5157 0.2054 0.5354 0.5241 0.6786 0.7096 1.0941 1.3182 1.1487 1.0418 1.3948 1.4297 0.3939 0.4381 1.6262 1.3636 1.1225 1.1585 0.9725 0.6973 0.6712 1.5838 1.8908 2.0063 0.7783 1.1508 2.1173 3.1400 0.7698 0.8071 2.2717 0.7823 2.2329 1.3995 1.9290 1.5792 1.6119 1.2649 1.0722 0.9652 1.1329 0.9529 1.1027 1.0831 1.1518 1.3863 1.4000 2.2107 1.6942 1.3342 1.6932 1.6724 1.3774 1.4237 1.8865 1.9357 1.7255 2.9198 2.9895 1.7347 2.1451 5.0195 9.3382 3.9166 3.9995 8.0129 12.3479 8.3573 11.0386 10.5223 5.6556 5.7307 5.8391 6.0192 6.2503 6.2326 6.2618 6.2604 6.3761 6.4219 6.3877 6.4833 6.8887 7.5572 7.6283 7.8207 0.1524 0.5646 4.2342 0.8914 0.7316 1.1752 18.2341 10.0450 32.8275 27.2865 13.5233 1.1203 3.0432 113.8876 24.6440 10.4328 152.4417 2.7333 2.1120 16.9860 7.2769 14.1099 7.5991 75.6699 22.4490 27.7050 22.3889 5.4442 13.1641 1.5486 2.2428 8.9783 1.2219 9.5173 30.3434 72.9143 5.8066 3.9388 1.0602 14.7549 18.1295 33.3807 2.1566 13.3398 5.1605 19.9334 49.0354 34.2631 16.3038 55.8719 9.6517 5.5644 48.7149 0.1083 128.9628 3.2501 8.6778 36.5365 9.1364 7.9152 40.2106 6.4289 2.3993 9.4403 19.0408 69.8638 23.5292 4.2211 8.0074 3.3154 4.9813 13.4674 9.0551 3.3865 1.0581 28.6471 1.2705 33.6960 5.0924 11.6186 5.7319 46.7498 27.6190 2.8091 0.6145 0.1625 4.1776 10.0818 2.0159 0.2022 4.5370 0.4040 24.1894 31.0928 41.7327 14.4500 4.6474 6.6054 0.2655 3.9472 29.8424 26.7127 5.4384 44.3236 85.4482 25.6922 8.4431 6.3728 8 8 8 8 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 0.15 0.07 -0.01 -0.11 -0.08 0.22 -0.02 -0.02 -0.23 0.13 0.03 -0.13 0.02 0.01 0.03 0.00 0.01 0.15 -0.06 -0.02 -0.08 -0.01 -0.01 -0.06 0.00 0.00 0.11 -0.01 0.00 0.07 0.00 0.01 0.12 0.00 0.01 0.12 -0.01 0.00 0.10 0.00 0.01 0.14 0.00 0.00 0.08 -0.01 0.00 0.07 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.09 -0.02 -0.01 -0.11 -0.02 -0.01 -0.20 -0.02 -0.01 -0.21 0.00 0.01 0.04 0.05 0.06 0.23 -0.17 -0.05 -0.06 -0.08 -0.03 -0.13 -0.01 0.00 0.09 0.00 0.01 0.16 0.00 0.01 0.08 -0.01 0.00 0.07 0.19 0.07 -0.04 -0.07 -0.07 0.26 0.07 0.01 -0.23 0.12 0.03 -0.23 -0.01 0.00 -0.08 -0.02 -0.01 -0.11 -0.02 -0.01 -0.28 -0.03 -0.01 -0.29 -0.12 0.16 0.09 0.09 -0.07 -0.01 0.00 -0.04 0.09 0.04 0.11 -0.16 -0.03 0.01 0.09 -0.01 -0.02 -0.01 0.01 -0.06 0.03 0.00 -0.03 -0.10 -0.01 -0.03 -0.06 0.00 -0.03 -0.06 0.00 -0.02 -0.05 0.01 -0.01 0.06 0.01 -0.02 -0.01 0.02 -0.01 0.08 -0.01 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