Gaussian 09 GINC-KIMIK2020 CBGUSER 000251073 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 272.2160999999998 0 1 AuxInfo=1/0/N:17,18,12,14,13,15,8,10,9,11,19,20,21,22,5,6,16,4,7,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.2,22.1/rA:38O1NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s6;s5;s6;s8;s9;s10;s11;s2;s12s14;s13s15;s16;s16;s3s19;s3s20;s4;s8;s9;s10;s11;s2;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-446.inp" -scrdir="/scratch/" chk=000251073.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000251073 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 3 3 4 4 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 22 7 7 16 28 21 22 5 6 7 23 8 10 9 11 12 24 13 25 14 26 15 27 17 29 18 30 17 31 18 32 19 20 33 34 21 35 22 36 37 38 1.2128 1.4171 1.4262 1.0235 1.3595 1.3603 1.5172 1.5172 1.5363 1.1249 1.4035 1.4017 1.4017 1.4035 1.3975 1.0877 1.3971 1.0941 1.3971 1.0941 1.3975 1.0877 1.3984 1.0889 1.3984 1.0894 1.3984 1.0894 1.3984 1.0889 1.4121 1.405 1.0884 1.0884 1.4006 1.0846 1.4007 1.0944 1.0969 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 16 21 5 5 5 6 6 7 4 4 8 4 4 9 1 1 2 5 5 12 6 6 13 5 5 14 6 6 15 8 8 17 9 9 18 10 10 17 11 11 18 2 2 19 12 12 14 13 13 15 16 16 21 16 16 22 3 3 19 3 3 20 2 2 2 3 4 4 4 4 4 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 16 28 28 22 6 7 23 7 23 23 8 10 10 9 11 11 2 4 4 12 24 24 13 25 25 14 26 26 15 27 27 17 29 29 18 30 30 17 31 31 18 32 32 19 20 20 14 33 33 15 34 34 21 35 35 22 36 36 19 37 37 20 38 38 126.0162 118.51 115.4737 117.6977 110.3995 110.6852 107.8402 110.6845 107.8409 109.2959 118.7939 121.4487 119.75 121.4477 118.7949 119.7501 121.929 124.7663 113.3047 119.9695 120.4962 119.5327 120.0039 120.0034 119.9913 120.0039 120.004 119.9906 119.9696 120.4965 119.5324 120.2275 119.8026 119.9699 120.2555 119.7086 120.0359 120.2555 119.7082 120.0363 120.2274 119.8025 119.9701 117.6874 123.0738 119.2388 119.7929 120.1003 120.1068 119.793 120.1064 120.1005 118.2498 121.7275 120.0227 118.3077 121.1145 120.5778 123.2076 115.9396 120.8528 123.2985 115.9191 120.7824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 28 28 7 7 28 28 22 22 21 21 6 6 7 7 23 23 5 5 7 7 23 23 5 5 6 6 23 23 4 4 10 10 4 4 8 8 4 4 11 11 4 4 9 9 5 5 24 24 6 6 25 25 5 5 26 26 6 6 27 27 8 8 29 29 9 9 30 30 10 10 31 31 11 11 32 32 2 2 20 20 2 2 19 19 16 16 35 35 16 16 36 36 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 7 7 7 7 16 16 16 16 21 21 22 22 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 1 4 1 4 19 20 19 20 19 37 20 38 8 10 8 10 8 10 9 11 9 11 9 11 1 2 1 2 1 2 12 24 12 24 14 26 14 26 13 25 13 25 15 27 15 27 17 29 17 29 18 30 18 30 17 31 17 31 18 32 18 32 14 33 14 33 15 34 15 34 12 33 12 33 13 34 13 34 21 35 21 35 22 36 22 36 3 37 3 37 3 38 3 38 0.003 -179.9965 -179.9938 0.0067 -179.9858 0.0163 0.0111 -179.9869 -0.0013 179.9989 0.0009 180.0 101.1289 -77.8835 -135.9668 45.0208 -16.4568 164.5309 77.8692 -101.1431 -45.0355 135.9522 -164.5456 16.4422 -61.3685 118.631 61.3702 -118.6303 -179.9989 0.0006 -179.2331 0.3019 -0.2036 179.3314 179.2999 -1.1445 0.2968 179.8524 -179.2985 1.1468 -0.2955 -179.8503 179.2317 -0.3036 0.2023 -179.333 0.0032 179.9296 -179.5363 0.3901 0.19 -179.8484 179.7448 -0.2936 -0.1902 179.8482 -179.746 0.2925 -0.003 -179.9293 179.5369 -0.3895 0.1043 -179.9543 -179.822 0.1194 0.01 179.9512 -179.9515 -0.0103 -0.0107 -179.9521 179.9507 0.0093 -0.1036 179.9552 179.8226 -0.1186 -179.9961 0.0047 0.0019 -179.9973 179.9957 -0.0062 -0.0022 179.9959 -0.0002 179.9997 179.9991 -0.001 0.0008 -179.9982 -179.9973 0.0037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 228 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= 11775 LenP2D= 37485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 7.94D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00294 0.00435 0.00539 0.01343 0.01400 0.01441 0.01464 0.01501 0.01784 0.01980 0.02011 0.02051 0.02060 0.02061 0.02080 0.02082 0.02083 0.02090 0.02096 0.02108 0.02109 0.02110 0.02110 0.02114 0.02115 0.02116 0.02118 0.02118 0.02119 0.02124 0.02129 0.02185 0.03669 0.05210 0.06288 0.06460 0.15592 0.15991 0.15995 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16012 0.16037 0.18128 0.19194 0.21982 0.21994 0.22000 0.22006 0.22015 0.22753 0.23039 0.23468 0.23479 0.23966 0.24065 0.25010 0.25485 0.26642 0.28853 0.30647 0.30702 0.31421 0.32682 0.33972 0.34031 0.34319 0.34362 0.34858 0.34877 0.34903 0.34939 0.34972 0.35004 0.35043 0.35080 0.35170 0.35457 0.39212 0.41233 0.41599 0.41615 0.41741 0.41803 0.42053 0.43171 0.43779 0.44980 0.45328 0.45426 0.45596 0.45607 0.45833 0.45925 0.45973 0.46070 0.50943 0.51323 0.52623 0.81644 RFO step: Lambda=-5.31492430D-06. 1 2 3 0.00228479 0.00000501 0.00000000 0.00000413 0.00000377 0.00000377 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 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 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 2.39213 2.64197 2.68008 1.93281 2.58497 2.58387 2.91361 2.91336 2.91969 2.09338 2.67877 2.67937 2.67918 2.67874 2.66994 2.07422 2.66849 2.06760 2.66842 2.06763 2.66995 2.07428 2.67027 2.07061 2.67206 2.07075 2.67211 2.07072 2.67029 2.07061 2.68621 2.68423 2.07041 2.07039 2.66124 2.07264 2.66790 2.05965 2.07074 2.07100 2.24401 2.02713 2.01205 2.02691 1.96491 1.94286 1.85778 1.94335 1.85750 1.89187 2.07360 2.13328 2.07602 2.13321 2.07358 2.07610 2.14799 2.14680 1.98838 2.10827 2.08891 2.08598 2.09844 2.08635 2.09808 2.09855 2.08670 2.09765 2.10833 2.08907 2.08575 2.09412 2.09181 2.09725 2.10404 2.08606 2.09308 2.10397 2.08605 2.09316 2.09399 2.09189 2.09730 2.05889 2.16291 2.06138 2.08542 2.09825 2.09951 2.08544 2.09933 2.09842 2.07895 2.11257 2.09166 2.06052 2.10495 2.11771 2.16078 2.02300 2.09941 2.17782 2.01758 2.08778 0.00295 -3.13317 -3.14123 0.00584 -3.13857 0.00478 0.00559 -3.13424 -0.00028 3.14137 0.00000 3.14153 1.78900 -1.32674 -2.29795 0.86951 -0.23970 2.92775 1.32536 -1.78977 -0.87061 2.29744 -2.92896 0.23909 -1.10078 2.03534 1.10735 -2.03971 -3.13833 -0.00221 -3.10986 0.02364 0.00674 3.14023 3.11374 -0.05371 -0.00196 3.11378 -3.11357 0.05511 0.00153 -3.11297 3.11006 -0.02355 -0.00596 -3.13957 -0.00502 3.13836 -3.13853 0.00484 0.00467 -3.13620 3.11898 -0.02188 -0.00454 3.13655 -3.12012 0.02098 0.00420 -3.13904 3.13783 -0.00541 -0.00152 -3.14019 3.13828 -0.00039 -0.00645 3.13831 3.13442 -0.00401 0.00629 -3.13823 -3.13480 0.00387 0.00203 3.14046 -3.13791 0.00052 -3.13925 0.00209 0.00069 -3.14117 3.13889 -0.00229 -0.00094 3.14107 -0.00006 3.14147 -3.14140 0.00013 0.00062 -3.14090 -3.14139 0.00027 -0.00083 0.00028 0.00008 -0.00004 -0.00009 0.00005 0.00027 0.00025 0.00053 -0.00010 0.00022 0.00031 0.00032 0.00022 0.00025 0.00004 0.00019 -0.00003 0.00019 -0.00004 0.00024 0.00003 0.00011 0.00006 0.00023 0.00003 0.00023 0.00004 0.00012 0.00006 0.00011 -0.00013 0.00006 0.00006 0.00022 0.00004 0.00013 0.00008 0.00000 -0.00003 -0.00041 0.00030 0.00010 0.00015 0.00007 -0.00002 -0.00004 0.00004 -0.00005 -0.00002 -0.00011 0.00026 -0.00014 0.00020 -0.00006 -0.00014 -0.00034 0.00053 -0.00019 0.00008 -0.00003 -0.00005 0.00007 0.00003 -0.00009 0.00006 0.00003 -0.00009 0.00007 -0.00003 -0.00004 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00014 -0.00029 0.00015 -0.00002 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00012 0.00008 0.00004 -0.00004 0.00002 0.00001 -0.00006 0.00001 0.00005 -0.00009 0.00001 0.00008 0.00008 -0.00008 0.00009 -0.00007 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00003 0.00005 0.00007 0.00000 0.00002 0.00001 0.00003 -0.00006 -0.00004 -0.00003 -0.00001 -0.00015 0.00000 -0.00004 0.00012 -0.00009 0.00006 -0.00001 -0.00002 -0.00003 -0.00003 0.00000 0.00002 0.00002 0.00005 -0.00001 -0.00003 -0.00002 -0.00004 0.00002 0.00002 0.00003 0.00003 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00114 0.00114 -0.00022 -0.00011 -0.00002 0.00000 0.00051 0.00051 0.00077 -0.00059 0.00021 0.00000 0.00004 0.00021 -0.00001 0.00018 0.00019 0.00013 0.00019 0.00011 -0.00001 0.00017 0.00021 0.00009 0.00016 0.00007 0.00016 0.00007 0.00021 0.00009 0.00021 -0.00005 0.00008 0.00009 0.00011 0.00016 0.00021 0.00002 -0.00001 -0.00002 -0.00075 0.00037 0.00039 0.00005 -0.00174 0.00069 0.00038 0.00062 0.00036 -0.00030 -0.00040 0.00039 -0.00004 0.00041 -0.00040 -0.00004 -0.00068 0.00197 -0.00137 0.00009 0.00003 -0.00011 -0.00002 0.00031 -0.00026 -0.00002 0.00026 -0.00021 0.00008 0.00000 -0.00009 -0.00001 -0.00007 0.00008 0.00006 -0.00016 0.00010 0.00007 -0.00016 0.00010 0.00000 -0.00008 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-0.00012 0.00051 0.00000 -0.00020 0.00002 0.00012 0.00012 0.00068 0.00037 0.00017 0.00047 0.00046 0.00017 0.00039 -0.00015 0.00014 -0.00022 0.00014 -0.00018 0.00039 -0.00014 -0.00004 0.00003 0.00018 -0.00001 0.00018 -0.00001 -0.00004 0.00002 0.00000 -0.00022 0.00002 0.00002 0.00029 -0.00011 0.00002 0.00013 0.00002 -0.00005 -0.00059 0.00090 -0.00031 0.00049 0.00198 -0.00038 -0.00079 0.00005 -0.00086 -0.00015 0.00014 0.00027 -0.00038 0.00028 0.00011 -0.00038 -0.00030 -0.00010 0.00041 0.00015 -0.00008 -0.00007 0.00027 -0.00006 -0.00023 0.00027 -0.00001 -0.00027 0.00014 -0.00005 -0.00009 0.00005 0.00015 -0.00020 -0.00009 0.00024 -0.00016 -0.00007 0.00024 -0.00017 0.00005 0.00016 -0.00021 0.00014 -0.00059 0.00045 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00033 0.00027 0.00006 -0.00008 -0.00031 0.00038 -0.00019 -0.00024 0.00043 -0.00034 -0.00018 0.00052 0.00016 -0.00001 0.00003 -0.00014 0.00030 0.00027 0.00043 0.00039 -0.00012 -0.00008 0.00014 0.00004 0.00348 0.00235 0.00479 0.00366 0.00394 0.00281 -0.00407 -0.00483 -0.00515 -0.00591 -0.00448 -0.00524 -0.00272 -0.00256 -0.00035 -0.00019 -0.00146 -0.00130 -0.00145 -0.00187 -0.00035 -0.00077 0.00117 0.00083 0.00003 -0.00031 -0.00109 -0.00064 -0.00032 0.00012 0.00131 0.00154 0.00057 0.00079 0.00032 0.00017 0.00074 0.00059 -0.00014 -0.00018 -0.00058 -0.00062 0.00032 0.00028 0.00066 0.00062 -0.00036 -0.00022 -0.00058 -0.00044 0.00003 -0.00030 0.00018 -0.00015 0.00035 -0.00002 0.00039 0.00002 -0.00035 -0.00002 -0.00031 0.00003 -0.00010 0.00026 -0.00025 0.00012 0.00003 0.00011 0.00006 0.00014 -0.00001 -0.00021 -0.00005 -0.00024 0.00002 -0.00002 -0.00006 -0.00010 -0.00006 0.00005 0.00014 0.00024 -0.00122 0.00102 0.00029 -0.00011 -0.00022 0.00001 0.00063 0.00063 0.00145 -0.00022 0.00038 0.00047 0.00050 0.00038 0.00039 0.00003 0.00033 -0.00009 0.00033 -0.00007 0.00038 0.00003 0.00017 0.00011 0.00034 0.00005 0.00034 0.00006 0.00017 0.00012 0.00021 -0.00027 0.00010 0.00011 0.00039 0.00004 0.00023 0.00015 0.00001 -0.00008 -0.00134 0.00127 0.00007 0.00055 0.00025 0.00031 -0.00041 0.00066 -0.00050 -0.00044 -0.00026 0.00066 -0.00042 0.00069 -0.00029 -0.00042 -0.00095 0.00189 -0.00093 0.00023 -0.00005 -0.00018 0.00025 0.00026 -0.00049 0.00025 0.00025 -0.00048 0.00022 -0.00005 -0.00018 0.00004 0.00008 -0.00013 -0.00002 0.00008 -0.00006 -0.00001 0.00008 -0.00007 0.00005 0.00009 -0.00014 0.00026 -0.00072 0.00046 -0.00009 0.00001 0.00009 -0.00008 0.00010 -0.00002 -0.00037 0.00031 0.00007 -0.00009 0.00022 -0.00014 -0.00019 -0.00002 0.00021 -0.00036 -0.00002 0.00038 0.00182 -0.00211 0.00210 -0.00183 0.00016 0.00010 -0.00011 -0.00017 -0.00011 0.00005 0.00008 -0.00007 -0.00106 -0.00030 0.00027 0.00103 -0.00034 0.00042 -0.00067 0.00000 -0.00180 -0.00113 -0.00133 -0.00066 -0.00390 0.00002 -0.00282 0.00111 -0.00332 0.00061 -0.00047 -0.00060 -0.00119 -0.00132 0.00021 0.00118 0.00097 0.00194 -0.00022 -0.00125 -0.00089 -0.00192 0.00045 0.00051 0.00108 0.00114 0.00041 0.00049 0.00053 0.00062 -0.00004 -0.00015 0.00101 0.00090 0.00003 0.00012 -0.00096 -0.00087 -0.00034 -0.00040 -0.00040 -0.00046 0.00060 0.00003 0.00052 -0.00006 0.00079 0.00026 0.00090 0.00037 -0.00082 -0.00025 -0.00091 -0.00034 -0.00060 -0.00007 -0.00054 -0.00001 -0.00019 -0.00007 -0.00014 -0.00002 0.00017 0.00020 0.00011 0.00014 0.00014 -0.00003 0.00003 -0.00014 -0.00008 0.00007 -0.00011 0.00003 2.39092 2.64299 2.68037 1.93270 2.58476 2.58388 2.91424 2.91399 2.92114 2.09316 2.67915 2.67984 2.67968 2.67913 2.67032 2.07425 2.66882 2.06752 2.66875 2.06757 2.67033 2.07431 2.67044 2.07073 2.67240 2.07080 2.67245 2.07078 2.67046 2.07073 2.68642 2.68396 2.07051 2.07050 2.66163 2.07268 2.66813 2.05980 2.07075 2.07092 2.24267 2.02840 2.01212 2.02746 1.96515 1.94317 1.85737 1.94401 1.85700 1.89142 2.07335 2.13394 2.07560 2.13390 2.07329 2.07568 2.14704 2.14870 1.98745 2.10850 2.08886 2.08579 2.09869 2.08660 2.09760 2.09880 2.08695 2.09717 2.10856 2.08903 2.08557 2.09416 2.09190 2.09713 2.10402 2.08615 2.09302 2.10396 2.08613 2.09309 2.09405 2.09198 2.09716 2.05915 2.16219 2.06184 2.08533 2.09826 2.09959 2.08536 2.09943 2.09840 2.07858 2.11287 2.09173 2.06044 2.10517 2.11758 2.16059 2.02298 2.09962 2.17747 2.01756 2.08816 0.00477 -3.13527 -3.13913 0.00401 -3.13841 0.00489 0.00548 -3.13441 -0.00039 3.14142 0.00007 3.14146 1.78794 -1.32703 -2.29768 0.87054 -0.24004 2.92817 1.32470 -1.78977 -0.87242 2.29631 -2.93029 0.23843 -1.10468 2.03536 1.10453 -2.03861 3.14154 -0.00161 -3.11033 0.02304 0.00555 3.13892 3.11395 -0.05252 -0.00099 3.11572 -3.11379 0.05387 0.00064 -3.11489 3.11051 -0.02304 -0.00487 -3.13842 -0.00462 3.13885 -3.13800 0.00546 0.00463 -3.13635 3.11999 -0.02099 -0.00452 3.13667 -3.12108 0.02011 0.00386 -3.13944 3.13742 -0.00587 -0.00092 -3.14017 3.13880 -0.00045 -0.00566 3.13856 3.13532 -0.00364 0.00547 -3.13847 -3.13572 0.00353 0.00143 3.14039 -3.13846 0.00051 -3.13944 0.00201 0.00055 -3.14118 3.13906 -0.00209 -0.00083 3.14121 0.00008 3.14144 -3.14138 -0.00001 0.00054 -3.14084 -3.14150 0.00031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000833 0.000127 0.008445 0.002286 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.276374e-06 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 1 2 2 2 3 3 4 4 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 22 7 7 16 28 21 22 5 6 7 23 8 10 9 11 12 24 13 25 14 26 15 27 17 29 18 30 17 31 18 32 19 20 33 34 21 35 22 36 37 38 1.2659 1.3981 1.4182 1.0228 1.3679 1.3673 1.5418 1.5417 1.545 1.1078 1.4175 1.4179 1.4178 1.4175 1.4129 1.0976 1.4121 1.0941 1.4121 1.0941 1.4129 1.0977 1.413 1.0957 1.414 1.0958 1.414 1.0958 1.4131 1.0957 1.4215 1.4204 1.0956 1.0956 1.4083 1.0968 1.4118 1.0899 1.0958 1.0959 -DE/DX = -0.0008|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 7 7 16 21 5 5 5 6 6 7 4 4 8 4 4 9 1 1 2 5 5 12 6 6 13 5 5 14 6 6 15 8 8 17 9 9 18 10 10 17 11 11 18 2 2 19 12 12 14 13 13 15 16 16 21 16 16 22 3 3 19 3 3 20 2 2 2 3 4 4 4 4 4 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 16 28 28 22 6 7 23 7 23 23 8 10 10 9 11 11 2 4 4 12 24 24 13 25 25 14 26 26 15 27 27 17 29 29 18 30 30 17 31 31 18 32 32 19 20 20 14 33 33 15 34 34 21 35 35 22 36 36 19 37 37 20 38 38 128.5723 116.1458 115.2818 116.1336 112.5809 111.3176 106.4427 111.3458 106.427 108.396 118.8088 122.2279 118.947 122.2241 118.8073 118.9517 123.0707 123.0028 113.9257 120.7951 119.6856 119.5177 120.2317 119.5388 120.2113 120.2379 119.5589 120.1866 120.7987 119.6951 119.5047 119.984 119.8521 120.1638 120.5526 119.5227 119.9247 120.5485 119.5221 119.9294 119.9771 119.8567 120.1662 117.966 123.9257 118.1083 119.4857 120.2211 120.293 119.4868 120.2827 120.2303 119.1152 121.0412 119.8436 118.0593 120.6047 121.336 123.8035 115.9091 120.2874 124.7801 115.5989 119.6211 -DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 16 16 28 28 7 7 28 28 22 22 21 21 6 6 7 7 23 23 5 5 7 7 23 23 5 5 6 6 23 23 4 4 10 10 4 4 8 8 4 4 11 11 4 4 9 9 5 5 24 24 6 6 25 25 5 5 26 26 6 6 27 27 8 8 29 29 9 9 30 30 10 10 31 31 11 11 32 32 2 2 20 20 2 2 19 19 16 16 35 35 16 16 36 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 7 7 7 7 16 16 16 16 21 21 22 22 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 1 4 1 4 19 20 19 20 19 37 20 38 8 10 8 10 8 10 9 11 9 11 9 11 1 2 1 2 1 2 12 24 12 24 14 26 14 26 13 25 13 25 15 27 15 27 17 29 17 29 18 30 18 30 17 31 17 31 18 32 18 32 14 33 14 33 15 34 15 34 12 33 12 33 13 34 13 34 21 35 21 35 22 36 22 36 3 37 3 37 3 38 3 0.1689 -179.5172 -179.9795 0.3344 -179.8269 0.2741 0.3204 -179.5786 -0.0163 179.9872 -0.0002 179.9962 102.5021 -76.0163 -131.6626 49.8191 -13.7337 167.748 75.9377 -102.5464 -49.8824 131.6334 -167.8171 13.6987 -63.0699 116.6164 63.4466 -116.867 180.1868 -0.1269 -178.1818 1.3544 0.3859 179.9221 178.4044 -3.0771 -0.112 178.4065 -178.3945 3.1578 0.0875 -178.3601 178.1933 -1.3495 -0.3412 -179.884 -0.2878 179.8145 -179.8247 0.2776 0.2675 -179.6911 178.7046 -1.2539 -0.2604 179.7111 -178.7696 1.2019 0.2405 -179.8537 179.7841 -0.3101 -0.0872 -179.9199 179.8102 -0.0225 -0.3694 179.8117 179.5889 -0.23 0.3603 -179.8071 -179.6111 0.2215 0.1162 179.9352 -179.7893 0.0298 -179.8657 0.1195 0.0393 -179.9755 179.8452 -0.1313 -0.0536 179.9699 -0.0037 179.9927 -179.989 0.0074 0.0356 -179.9606 -179.9881 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0002|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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AuxInfo=1/0/N:17,18,12,14,13,15,8,10,9,11,19,20,21,22,5,6,16,4,7,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.2,22.1/rA:38O1NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s6;s5;s6;s8;s9;s10;s11;s2;s12s14;s13s15;s16;s16;s3s19;s3s20;s4;s8;s9;s10;s11;s2;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.342742 0.000000 5.347451 4.279581 0.000000 2.473884 2.468555 6.699056 0.000000 3.101782 3.533166 7.574270 1.541815 0.000000 3.105136 3.535467 7.587580 1.541685 2.565044 0.000000 1.265862 1.398072 5.299100 1.545032 2.548789 2.549109 0.000000 4.440440 4.377415 8.405678 2.548146 1.417545 3.502797 3.708958 0.000000 3.052624 4.265192 7.923476 2.591883 3.314503 1.417762 3.076534 4.467918 0.000000 3.047475 4.261900 7.904999 2.592133 1.417863 3.315343 3.075711 2.442406 3.500337 0.000000 4.443858 4.379852 8.423758 2.548000 3.503142 1.417531 3.709012 4.000471 2.442364 4.469249 0.000000 5.426283 5.605819 9.430087 3.859080 2.460972 4.718425 4.890654 1.412869 5.486693 2.827280 5.222663 0.000000 4.360659 5.514219 9.007348 3.883049 4.577780 2.453592 4.424699 5.587092 1.412103 4.730939 2.815012 6.538659 0.000000 4.354821 5.510267 8.980776 3.883299 2.453725 4.578475 4.423915 2.815137 4.730550 1.412066 5.588484 2.441940 5.823998 0.000000 5.430851 5.608987 9.455780 3.858967 4.718776 2.461008 4.890853 5.222526 2.827392 5.488320 1.412875 6.319077 2.441942 6.540388 0.000000 2.973482 1.418237 2.862876 3.849369 4.814857 4.822110 2.537431 5.670384 5.351621 5.341808 5.679448 6.809448 6.545391 6.532419 6.821571 0.000000 5.395508 6.090409 9.696166 4.385769 2.844804 5.163437 5.184455 2.447116 5.599520 2.454196 5.911953 1.413044 6.644593 1.414018 6.909767 7.190437 0.000000 5.401049 6.094310 9.725788 4.385563 5.163206 2.844733 5.184971 5.911036 2.454258 5.600581 2.447044 6.908715 1.413994 6.645503 1.413055 7.204349 7.238541 0.000000 4.375499 2.433679 2.449052 4.862903 5.846006 5.850673 3.775804 6.476336 6.543405 6.536778 6.482305 7.623654 7.678209 7.669230 7.631867 1.421480 8.163725 8.173383 0.000000 2.906774 2.505533 2.462725 4.602198 5.430094 5.443758 3.083897 6.471114 5.631647 5.612660 6.488477 7.496425 6.789159 6.763343 7.520316 1.420433 7.628703 7.656377 2.437377 0.000000 5.341505 3.721256 1.367908 6.186787 7.126435 7.134970 4.969717 7.795707 7.698603 7.686776 7.807238 8.882836 8.798275 8.781522 8.899046 2.439643 9.336603 9.355253 1.408266 2.776010 0.000000 4.278261 3.760448 1.367323 5.991087 6.803610 6.819244 4.487493 7.789826 6.976237 6.954333 7.810550 8.777705 8.070667 8.039601 8.806988 2.428451 8.893828 8.927840 2.754248 1.411793 2.321296 0.000000 3.337875 2.472040 6.719720 1.107766 2.138046 2.137723 2.166687 2.559605 3.446155 3.446449 2.559067 3.969122 4.586287 4.586681 3.968600 3.878185 4.801657 4.801179 4.603424 4.911553 5.996792 6.222592 0.000000 4.935594 4.375547 8.435316 2.733298 2.180677 3.634271 3.978967 1.097630 4.832633 3.438543 3.793286 2.174656 5.873371 3.912752 5.055087 5.693716 3.438487 5.972782 6.303644 6.689113 7.667391 7.970687 2.286276 0.000000 2.399182 4.154174 7.517604 2.802170 3.314701 2.176397 2.849016 4.641105 1.094129 3.119172 3.434033 5.547336 2.178539 4.352088 3.921323 5.085495 5.432189 3.445130 6.399398 5.121972 7.457353 6.446972 3.829348 5.185718 0.000000 2.394773 4.151989 7.503987 2.802759 2.176719 3.315885 2.848650 3.434243 3.119806 1.094145 4.642588 3.921246 4.353023 2.178256 5.549121 5.078367 3.444943 5.433604 6.394741 5.107409 7.448853 6.430393 3.829908 4.343278 2.438072 0.000000 4.938094 4.377306 8.449740 2.733351 3.635016 2.180793 3.978937 3.793907 3.438573 4.834149 1.097662 5.055927 3.912659 5.875095 2.174547 5.700821 5.974244 3.438380 6.308279 6.702657 7.676604 7.987023 2.285859 3.296250 4.343102 5.187285 0.000000 3.219524 1.022798 4.774535 2.524211 3.612260 3.611765 2.064207 4.163368 4.614976 4.614918 4.162234 5.454653 5.800938 5.801123 5.453423 2.072801 6.163333 6.162618 2.543236 3.381622 3.945980 4.500956 2.069050 3.913522 4.715574 4.715748 3.912245 0.000000 6.444053 6.388051 10.168432 4.724334 3.450247 5.557580 5.812024 2.176692 6.425441 3.922982 5.860632 1.095720 7.410076 3.437752 6.925961 7.584008 2.180197 7.636645 8.264725 8.367421 9.528937 9.612766 4.637196 2.499080 6.572894 5.016932 5.535877 6.104459 0.000000 4.791434 6.244500 9.446753 4.762060 5.348143 3.442779 5.106575 6.435384 2.172506 5.251989 3.910782 7.284600 1.095791 6.264085 3.436048 7.152499 7.212226 2.178544 8.350482 7.199316 9.379577 8.420469 5.561469 6.826585 2.502727 4.710675 5.008435 6.650630 8.198061 0.000000 4.785275 6.240305 9.417863 4.762265 3.442884 5.348977 5.105624 3.910892 5.251857 2.172455 6.436969 3.436067 6.264464 1.095777 7.286683 7.138815 2.178604 7.213569 8.340823 7.171609 9.361501 8.386619 5.561779 5.008514 4.709974 2.502268 6.828423 6.650560 4.345599 6.531663 0.000000 6.448375 6.390948 10.195720 4.724251 5.558244 3.450300 5.812019 5.860950 3.923092 6.427432 2.176745 6.926590 3.437763 7.412390 1.095719 7.596281 7.638397 2.180232 8.273041 8.392017 9.546016 9.643531 4.636642 5.535412 5.017004 6.574903 2.498962 6.102818 7.401823 4.345578 8.200761 0.000000 6.397504 7.133824 10.604260 5.481300 3.940415 6.221589 6.248512 3.441383 6.595878 3.446807 6.928318 2.180722 7.575372 2.182368 7.865719 8.185750 1.095613 8.161772 9.136617 8.577287 10.271886 9.800641 5.873420 4.344144 6.398902 4.349876 6.976371 7.205249 2.515078 8.082763 2.513393 8.557566 0.000000 6.403246 7.137957 10.638009 5.481088 6.221345 3.940336 6.249000 6.927375 3.446781 6.596944 3.441390 7.864601 2.182230 7.576315 2.180824 8.200965 8.161762 1.095605 9.147372 8.607936 10.293016 9.839087 5.872967 6.974890 4.350009 6.400262 4.344123 7.204495 8.555676 2.513124 8.084184 2.515278 9.036915 0.000000 4.912643 2.670519 3.425133 4.848152 5.845939 5.845326 4.066485 6.270927 6.736182 6.736061 6.269441 7.450578 7.840244 7.840466 7.448785 2.198054 8.165819 8.164779 1.096793 3.444329 2.173346 3.850126 4.346024 5.920612 6.751383 6.751407 5.918880 2.333351 7.978242 8.619104 8.618960 7.975734 9.139452 9.138302 0.000000 2.219292 2.777145 3.439269 4.360544 5.069607 5.085410 2.824365 6.254665 5.042164 5.019521 6.274205 7.209662 6.193328 6.162995 7.236643 2.186763 7.173948 7.205666 3.435224 1.089921 3.865440 2.186676 4.905602 6.628551 4.376871 4.358659 6.643528 3.778993 8.162032 6.492805 6.459985 8.189550 8.105497 8.140444 4.363973 0.000000 6.388580 4.607939 2.093283 7.037871 7.982796 7.989802 5.925030 8.534370 8.638913 8.629032 8.543932 9.617553 9.710004 9.695858 9.631180 3.438574 10.158364 10.174174 2.177272 3.871478 1.095789 3.300855 6.721470 8.304929 8.463915 8.456900 8.312542 4.653162 10.182852 10.330601 10.315227 10.197269 11.078031 11.096111 2.506719 4.960593 0.000000 4.738972 4.667793 2.089382 6.730373 7.463049 7.481630 5.190699 8.528483 7.458580 7.432091 8.553290 9.446144 8.501928 8.463692 9.481755 3.426384 9.420672 9.462471 3.849816 2.173401 3.298860 1.095925 7.084514 8.807071 6.814085 6.793774 8.826535 5.487460 10.327216 8.723116 8.680852 10.364821 10.285441 10.333127 4.945228 2.520380 4.173602 0.000000 0.3660136 0.1701268 0.1358454 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= 241 242 242 242 244 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 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= 11705 LenP2D= 37163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 8.79D-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= 241 242 242 243 244 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -916.784626954905 -916.775272036639 0.009354918266 -917.007420754075 -0.232148717436 -917.017383697164 -0.009962943089 -917.123486362829 -0.106102665665 -917.126595888597 -0.003109525767 -917.127098245271 -0.000502356675 -917.127224412711 -0.000126167440 -917.127231632161 -0.000007219450 -917.127265878109 -0.000034245948 -917.127265931459 -0.000000053350 -917.127266226044 -0.000000294585 -917.127266395073 -0.000000169029 -917.127266413302 -0.000000018229 -917.127266414838 -0.000000001536 -917.127266414912 -0.000000000075 -917.127266414962 -0.000000000049 -917.127266415 17 9.133327065385e+02 -5.356053549683e+03 1.914162435093e+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. -1.24210833e+00 1.47225303e-01 1.32166132e+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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001382895 -0.000558223 -0.071351641 0.001229791 -0.000189751 -0.005411360 0.012740830 -0.001433143 -0.004107233 0.006997081 -0.000701888 0.011138068 0.004720064 -0.001700719 0.004759328 0.005001686 0.000701673 0.004778242 0.008769734 -0.000603907 0.077500811 0.000154028 -0.000186138 0.002885538 0.002937743 0.003897848 -0.010853741 0.002010505 -0.004547362 -0.010820536 0.000224493 0.000137708 0.002864334 -0.004816743 0.005770701 0.007928457 -0.001146523 -0.002663913 -0.008726534 -0.000531530 0.002793268 -0.008794858 -0.005950556 -0.004484056 0.007983782 -0.016645922 0.001886102 0.010626097 -0.004784104 0.009472338 -0.001930086 -0.006829874 -0.008196987 -0.001838308 0.002557532 -0.000316197 -0.001671660 -0.005244748 0.000494402 -0.016547656 0.004403069 -0.000501639 0.001900972 0.005386249 -0.000560494 0.000492440 -0.001634141 0.000121147 -0.010979239 0.001226759 -0.002700989 0.005659188 -0.000017280 -0.000923279 0.000707058 0.000164084 0.000908772 0.000676174 0.001787282 0.002412247 0.005645187 -0.002067851 0.000233045 -0.001974711 -0.001886001 0.002747912 0.003518164 -0.000626244 -0.001403831 -0.003989905 -0.000312059 0.001458070 -0.004004275 -0.002437250 -0.002231830 0.003561621 -0.002275961 0.004496233 -0.000785396 -0.003219908 -0.003881324 -0.000745277 -0.002495746 0.000330742 0.007467856 0.002756130 -0.000268206 0.003517541 -0.000668566 0.000078579 -0.000135488 -0.000858947 0.000113086 0.001057046 0.077500811 0.011000115 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -917.136405972165 -917.137389043581 -0.000983071416 -917.137391527107 -0.000002483527 -917.137394899875 -0.000003372767 -917.137429288958 -0.000034389083 -917.137429659081 -0.000000370123 -917.137429638869 0.000000020212 -917.137429811713 -0.000000172844 -917.137429826591 -0.000000014877 -917.137429828121 -0.000000001531 -917.137429828193 -0.000000000071 -917.137429828197 -0.000000000004 -917.137429828 12 9.124704485340e+02 -5.314796825570e+03 1.894028568296e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.759435 -14.065739 -13.998482 -10.027671 -9.980111 -9.942748 -9.942613 -9.938849 -9.927410 -9.926808 -9.926767 -9.915711 -9.912590 -9.912583 -9.911396 -9.911370 -9.909637 -9.909624 -9.908904 -9.908874 -9.904846 -9.904809 -0.974132 -0.887980 -0.862461 -0.793749 -0.777584 -0.746604 -0.724201 -0.699328 -0.679394 -0.678870 -0.676289 -0.646227 -0.602253 -0.587201 -0.558353 -0.546082 -0.544389 -0.543758 -0.528834 -0.505567 -0.471915 -0.466493 -0.451780 -0.437052 -0.431661 -0.421464 -0.418627 -0.403636 -0.400408 -0.398138 -0.397104 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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 1.13250 0.85918 0.96982 0.87381 1.31684 1.03160 1.03511 0.44202 0.38598 0.21106 1.15916 0.83108 0.82679 0.74295 0.97232 1.15544 0.99004 0.12251 0.47576 0.16446 1.15982 0.83030 0.89528 0.74507 1.14993 0.82774 0.93064 0.27813 0.28867 -0.09177 1.17423 0.81386 0.71026 0.79877 0.86735 0.88139 0.90857 0.11777 0.10888 0.18699 1.17442 0.81393 0.75507 0.38922 0.79779 0.85004 0.92451 0.13026 -0.08585 -0.25043 1.17442 0.81393 0.75509 0.38894 0.81765 0.83023 0.92456 0.04987 -0.00629 -0.24989 1.17457 0.81395 0.78597 0.30202 0.88428 0.72717 0.85485 0.08893 0.14491 0.00417 1.17439 0.81406 0.75230 0.54452 0.80046 0.88746 0.92408 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1.37309543e-01 1.37415284e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0371 0.3490 3.4927 4.6417 -149.7235 -124.2804 -111.2987 2.7446 6.3134 -0.6090 -21.2893 4.1538 17.1355 2.7446 6.3134 -0.6090 -167.6278 8.4673 10.9775 -65.5175 -2.5152 31.7601 8.5355 -4.9678 -5.4517 -3.8935 -8597.7391 -2930.5120 -900.0730 438.3383 231.9298 176.4708 1.8709 38.0963 2.6618 -1558.0612 -1156.0378 -619.0874 -19.7982 18.1044 59.5888 0 -917.1374298 7.42E-9 2.135E-4 -15.8280769,3.0882483,12.7398286,2.0405401,4.6938436,-0.4527483 C01 [X(C19H16N2O1)] -1.1949049 0.1373095 1.3741528 @ 0.000278377 -0.000257803 0.000854859 -0.000100679 -0.000088366 0.000408190 -0.000142118 0.000022106 0.000159769 -0.000152322 -0.000164939 0.000580712 0.000239899 -0.000090746 0.000021564 0.000191324 0.000084401 0.000084176 0.000049226 0.000516223 -0.001569106 0.000016713 -0.000063206 0.000089423 0.000026412 -0.000029587 -0.000136103 0.000012330 0.000021675 -0.000133465 0.000028250 0.000047203 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0.000018864 0.000000397 0.000041208 272.2160999999998 AuxInfo=1/0/N:17,18,12,14,13,15,8,10,9,11,19,20,21,22,5,6,16,4,7,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.2,22.1/rA:38O1NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s6;s5;s6;s8;s9;s10;s11;s2;s12s14;s13s15;s16;s16;s3s19;s3s20;s4;s8;s9;s10;s11;s2;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000251073 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C19H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.2160999999998 0 1 AuxInfo=1/0/N:17,18,12,14,13,15,8,10,9,11,19,20,21,22,5,6,16,4,7,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.2,22.1/rA:38O1NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s6;s5;s6;s8;s9;s10;s11;s2;s12s14;s13s15;s16;s16;s3s19;s3s20;s4;s8;s9;s10;s11;s2;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-987.inp" -scrdir="/scratch/" chk=000251073-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000251073 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.001564 0.000219 0.059237 0.017058 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.090395e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1591.1604041160 252 592 252 76 76 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 0 272.2160999999998 AuxInfo=1/0/N:17,18,12,14,13,15,8,10,9,11,19,20,21,22,5,6,16,4,7,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.2,22.1/rA:38O1NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s6;s5;s6;s8;s9;s10;s11;s2;s12s14;s13s15;s16;s16;s3s19;s3s20;s4;s8;s9;s10;s11;s2;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.342742 0.000000 5.347451 4.279581 0.000000 2.473884 2.468556 6.699056 0.000000 3.101782 3.533167 7.574270 1.541814 0.000000 3.105136 3.535466 7.587580 1.541685 2.565045 0.000000 1.265862 1.398072 5.299100 1.545032 2.548789 2.549109 0.000000 4.440440 4.377415 8.405679 2.548146 1.417546 3.502798 3.708958 0.000000 3.052624 4.265191 7.923476 2.591882 3.314503 1.417761 3.076534 4.467918 0.000000 3.047476 4.261900 7.905000 2.592133 1.417863 3.315343 3.075712 2.442405 3.500338 0.000000 4.443858 4.379852 8.423758 2.548001 3.503143 1.417531 3.709013 4.000471 2.442364 4.469249 0.000000 5.426283 5.605819 9.430087 3.859079 2.460972 4.718425 4.890654 1.412869 5.486693 2.827280 5.222663 0.000000 4.360659 5.514218 9.007347 3.883049 4.577780 2.453592 4.424699 5.587092 1.412103 4.730939 2.815013 6.538658 0.000000 4.354821 5.510267 8.980776 3.883298 2.453724 4.578476 4.423914 2.815137 4.730550 1.412066 5.588485 2.441940 5.823998 0.000000 5.430851 5.608987 9.455780 3.858967 4.718776 2.461008 4.890853 5.222526 2.827391 5.488320 1.412874 6.319077 2.441941 6.540388 0.000000 2.973482 1.418237 2.862877 3.849369 4.814858 4.822109 2.537431 5.670384 5.351621 5.341809 5.679448 6.809448 6.545391 6.532419 6.821570 0.000000 5.395509 6.090410 9.696167 4.385769 2.844804 5.163437 5.184456 2.447116 5.599520 2.454196 5.911954 1.413045 6.644593 1.414018 6.909767 7.190437 0.000000 5.401049 6.094310 9.725788 4.385563 5.163206 2.844733 5.184971 5.911037 2.454259 5.600582 2.447044 6.908715 1.413995 6.645504 1.413055 7.204349 7.238542 0.000000 4.375499 2.433679 2.449052 4.862904 5.846007 5.850673 3.775804 6.476337 6.543405 6.536779 6.482306 7.623654 7.678209 7.669230 7.631868 1.421480 8.163726 8.173383 0.000000 2.906774 2.505533 2.462725 4.602198 5.430094 5.443757 3.083897 6.471113 5.631647 5.612660 6.488477 7.496424 6.789158 6.763342 7.520316 1.420434 7.628703 7.656377 2.437377 0.000000 5.341504 3.721256 1.367908 6.186787 7.126434 7.134969 4.969716 7.795706 7.698602 7.686776 7.807238 8.882835 8.798274 8.781521 8.899046 2.439643 9.336603 9.355252 1.408265 2.776010 0.000000 4.278260 3.760448 1.367323 5.991087 6.803610 6.819244 4.487492 7.789826 6.976236 6.954333 7.810551 8.777704 8.070667 8.039600 8.806988 2.428451 8.893828 8.927839 2.754247 1.411793 2.321295 0.000000 3.337875 2.472040 6.719720 1.107767 2.138046 2.137723 2.166687 2.559605 3.446154 3.446449 2.559067 3.969121 4.586286 4.586680 3.968599 3.878185 4.801658 4.801179 4.603425 4.911553 5.996792 6.222592 0.000000 4.935594 4.375547 8.435316 2.733298 2.180677 3.634271 3.978967 1.097629 4.832632 3.438543 3.793287 2.174655 5.873371 3.912752 5.055086 5.693715 3.438487 5.972782 6.303644 6.689112 7.667391 7.970687 2.286276 0.000000 2.399182 4.154174 7.517603 2.802169 3.314700 2.176396 2.849016 4.641105 1.094129 3.119172 3.434034 5.547335 2.178539 4.352088 3.921323 5.085495 5.432189 3.445131 6.399398 5.121971 7.457352 6.446972 3.829347 5.185717 0.000000 2.394773 4.151989 7.503986 2.802758 2.176718 3.315885 2.848650 3.434243 3.119806 1.094146 4.642589 3.921246 4.353023 2.178256 5.549121 5.078367 3.444944 5.433604 6.394741 5.107408 7.448852 6.430392 3.829907 4.343278 2.438072 0.000000 4.938093 4.377305 8.449741 2.733352 3.635017 2.180794 3.978937 3.793908 3.438573 4.834149 1.097662 5.055927 3.912659 5.875095 2.174547 5.700821 5.974245 3.438380 6.308279 6.702657 7.676604 7.987023 2.285859 3.296250 4.343103 5.187285 0.000000 3.219525 1.022798 4.774535 2.524212 3.612261 3.611766 2.064207 4.163368 4.614976 4.614918 4.162235 5.454653 5.800938 5.801123 5.453424 2.072800 6.163334 6.162619 2.543236 3.381622 3.945979 4.500956 2.069050 3.913522 4.715575 4.715748 3.912246 0.000000 6.444053 6.388051 10.168433 4.724334 3.450247 5.557581 5.812024 2.176691 6.425441 3.922981 5.860633 1.095720 7.410076 3.437752 6.925961 7.584008 2.180196 7.636645 8.264725 8.367421 9.528937 9.612766 4.637196 2.499080 6.572894 5.016932 5.535878 6.104460 0.000000 4.791434 6.244500 9.446753 4.762060 5.348143 3.442779 5.106576 6.435385 2.172506 5.251990 3.910782 7.284600 1.095791 6.264085 3.436048 7.152499 7.212227 2.178543 8.350482 7.199316 9.379577 8.420469 5.561469 6.826585 2.502728 4.710676 5.008435 6.650631 8.198061 0.000000 4.785275 6.240305 9.417863 4.762265 3.442883 5.348977 5.105624 3.910893 5.251857 2.172455 6.436969 3.436067 6.264464 1.095778 7.286683 7.138815 2.178605 7.213569 8.340824 7.171609 9.361500 8.386618 5.561779 5.008514 4.709974 2.502267 6.828423 6.650560 4.345599 6.531663 0.000000 6.448375 6.390947 10.195720 4.724250 5.558244 3.450299 5.812018 5.860950 3.923092 6.427432 2.176744 6.926589 3.437763 7.412389 1.095719 7.596280 7.638396 2.180232 8.273041 8.392016 9.546015 9.643531 4.636641 5.535412 5.017004 6.574902 2.498961 6.102817 7.401822 4.345578 8.200761 0.000000 6.397504 7.133824 10.604260 5.481300 3.940415 6.221589 6.248512 3.441383 6.595878 3.446806 6.928318 2.180722 7.575372 2.182368 7.865718 8.185750 1.095613 8.161772 9.136618 8.577286 10.271885 9.800641 5.873420 4.344144 6.398902 4.349876 6.976371 7.205250 2.515078 8.082764 2.513394 8.557565 0.000000 6.403246 7.137957 10.638009 5.481088 6.221345 3.940336 6.248999 6.927375 3.446781 6.596944 3.441390 7.864600 2.182230 7.576315 2.180824 8.200964 8.161762 1.095605 9.147372 8.607936 10.293015 9.839087 5.872966 6.974889 4.350009 6.400263 4.344122 7.204495 8.555676 2.513124 8.084184 2.515278 9.036915 0.000000 4.912642 2.670519 3.425133 4.848152 5.845939 5.845326 4.066485 6.270926 6.736181 6.736061 6.269441 7.450578 7.840244 7.840465 7.448785 2.198053 8.165819 8.164779 1.096793 3.444329 2.173346 3.850125 4.346024 5.920612 6.751382 6.751406 5.918880 2.333350 7.978242 8.619103 8.618960 7.975733 9.139452 9.138302 0.000000 2.219292 2.777146 3.439269 4.360544 5.069608 5.085410 2.824366 6.254665 5.042164 5.019522 6.274205 7.209662 6.193328 6.162995 7.236643 2.186763 7.173949 7.205667 3.435224 1.089920 3.865439 2.186675 4.905602 6.628551 4.376871 4.358659 6.643529 3.778993 8.162032 6.492805 6.459984 8.189550 8.105497 8.140444 4.363973 0.000000 6.388580 4.607939 2.093283 7.037871 7.982796 7.989801 5.925029 8.534369 8.638912 8.629032 8.543932 9.617552 9.710004 9.695858 9.631180 3.438574 10.158364 10.174173 2.177272 3.871478 1.095789 3.300855 6.721470 8.304928 8.463915 8.456899 8.312542 4.653162 10.182851 10.330601 10.315227 10.197268 11.078031 11.096110 2.506719 4.960593 0.000000 4.738973 4.667793 2.089381 6.730374 7.463049 7.481630 5.190699 8.528484 7.458580 7.432092 8.553291 9.446144 8.501929 8.463692 9.481755 3.426384 9.420673 9.462472 3.849816 2.173401 3.298859 1.095925 7.084514 8.807071 6.814086 6.793774 8.826536 5.487461 10.327216 8.723117 8.680852 10.364821 10.285441 10.333127 4.945228 2.520380 4.173602 0.000000 C19H16N2O 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 0 272.2160999999998 AuxInfo=1/0/N:17,18,12,14,13,15,8,10,9,11,19,20,21,22,5,6,16,4,7,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.2,22.1/rA:38O1NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s2s4;s5;s6;s5;s6;s8;s9;s10;s11;s2;s12s14;s13s15;s16;s16;s3s19;s3s20;s4;s8;s9;s10;s11;s2;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3660136 0.1701268 0.1358454 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= 11705 LenP2D= 37163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 8.79D-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= 241 241 242 242 244 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -916.804293462622 -916.730548545066 0.073744917556 -917.010560728284 -0.280012183217 -917.035199376008 -0.024638647725 -917.130425969522 -0.095226593513 -917.136474446500 -0.006048476978 -917.137197309411 -0.000722862911 -917.137388749439 -0.000191440027 -917.137399975694 -0.000011226256 -917.137384499977 0.000015475717 -917.137384380455 0.000000119522 -917.137384888722 -0.000000508267 -917.137384999116 -0.000000110394 -917.137385015073 -0.000000015957 -917.137385017297 -0.000000002224 -917.137385017419 -0.000000000122 -917.137385017435 -0.000000000016 -917.137385017 17 9.124707191038e+02 -5.314797088034e+03 1.894028579797e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428971. IVT= 212578 IEndB= 212578 NGot= 939524096 MDV= 431192138 LenX= 431192138 LenY= 431128193 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227726. 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= 1.34D-14 1.00D-09 XBig12= 4.81D+02 1.16D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.45D+02 2.15D+00. 114 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 8.62D-01 1.07D-01. 114 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 1.30D-03 5.98D-03. 94 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 2.68D-07 5.90D-05. 12 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 8.86D-12 2.39D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 2.14D-15 4.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 565 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.862 -0.284 194.044 0.228 0.394 210.055 403.251 -0.654 315.831 -0.320 1.285 498.196 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3638.100S Fri Feb 9 20:30:08 2018 -18.75944 -14.06575 -13.99849 -10.02767 -9.98012 -9.94274 -9.94262 -9.93886 -9.92742 -9.92679 -9.92675 -9.91572 -9.91258 -9.91258 -9.91139 -9.91137 -9.90963 -9.90961 -9.90890 -9.90886 -9.90484 -9.90480 -0.97414 -0.88799 -0.86247 -0.79374 -0.77758 -0.74661 -0.72420 -0.69934 -0.67939 -0.67886 -0.67628 -0.64623 -0.60226 -0.58721 -0.55835 -0.54608 -0.54438 -0.54377 -0.52884 -0.50557 -0.47191 -0.46649 -0.45178 -0.43706 -0.43167 -0.42146 -0.41862 -0.40363 -0.40041 -0.39814 -0.39711 -0.38823 -0.38065 -0.37578 -0.37527 -0.37352 -0.35267 -0.34760 -0.33110 -0.32896 -0.32413 -0.31484 -0.30646 -0.30488 -0.30099 -0.29654 -0.24575 -0.24070 -0.23186 -0.22891 -0.22567 -0.22082 -0.21906 -0.20233 -0.07845 -0.05476 -0.05075 -0.04731 -0.03728 -0.03530 -0.01612 0.02521 0.07440 0.08309 0.08348 0.09138 0.09493 0.10056 0.10480 0.11402 0.12666 0.12995 0.13241 0.13377 0.13518 0.14052 0.14759 0.15123 0.15340 0.16391 0.17305 0.18016 0.18951 0.19131 0.19964 0.20970 0.21377 0.21690 0.22512 0.22756 0.24487 0.24579 0.25751 0.26423 0.26750 0.27139 0.27460 0.27922 0.28136 0.28551 0.29373 0.29657 0.29985 0.30722 0.31605 0.31859 0.32952 0.32971 0.33308 0.33672 0.34142 0.35137 0.35208 0.35644 0.35767 0.36509 0.36516 0.37761 0.38171 0.38394 0.38442 0.38625 0.39610 0.39943 0.40410 0.41323 0.41355 0.41478 0.41677 0.42801 0.42924 0.43130 0.44144 0.44560 0.45748 0.47609 0.47979 0.48601 0.48921 0.50241 0.50975 0.51473 0.54091 0.55632 0.56690 0.58439 0.58714 0.59592 0.59629 0.60944 0.61685 0.61757 0.62458 0.62704 0.64246 0.64263 0.64774 0.66126 0.66418 0.67970 0.69304 0.69316 0.72155 0.73520 0.73928 0.78779 0.80004 0.83229 0.83684 0.84040 0.85959 0.88949 0.90266 0.90919 0.91228 0.91868 0.92266 0.92803 0.93314 0.93481 0.97443 0.99770 1.00350 1.01398 1.04342 1.04937 1.06043 1.08801 1.09511 1.10831 1.13739 1.13820 1.14710 1.18404 1.19541 1.21527 1.21693 1.29538 1.29575 1.31285 1.35940 1.36524 1.39335 1.46782 1.49062 1.51706 1.52062 1.74516 22.26071 22.31346 22.37067 22.47951 22.51641 22.54409 22.54852 22.55109 22.55701 22.56543 22.63604 22.65511 22.65552 22.68105 22.68631 22.69534 22.70539 22.76639 22.79057 31.47720 31.51469 41.55782 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 N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.257946 -0.440360 -0.013769 -0.568196 0.501339 0.501654 0.219130 -0.427514 -0.349960 -0.349857 -0.427740 -0.225494 -0.235528 -0.235676 -0.225418 0.495922 -0.243013 -0.243046 -0.379961 -0.280195 -0.309155 -0.341639 0.185958 0.218286 0.265560 0.265671 0.218254 0.307412 0.225840 0.226862 0.226875 0.225848 0.229938 0.229950 0.222514 0.303139 0.241913 0.242403 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 N N C C C C C C C C C C C C C C C C C C C -0.257946 -0.132948 -0.013769 -0.382238 0.501339 0.501654 0.219130 -0.209229 -0.084399 -0.084186 -0.209486 0.000346 -0.008665 -0.008801 0.000430 0.495922 -0.013075 -0.013096 -0.157447 0.022944 -0.067242 -0.099235 0.00000 1.21971303e+00 -3.35217056e-03 -1.35838582e+00 2.50862249e+02 -2.83702523e-01 1.94043664e+02 2.27569767e-01 3.93692962e-01 2.10054794e+02 -31.2660 -11.2111 -7.0676 -5.9162 -0.0004 0.0002 0.0002 12.0782 29.2922 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 -31.0228 11.9208 29.1641 41.0530 55.1361 78.7108 89.7846 128.6791 181.0671 198.9549 208.0434 251.1017 255.9257 279.5132 336.8432 349.6903 375.7978 398.9401 404.6513 469.7764 472.4424 525.9715 554.3220 555.8657 614.7623 615.2641 639.7354 653.2281 659.0933 695.3269 704.6001 706.4380 740.6131 743.0189 754.5998 794.6283 805.2342 829.8651 845.8190 853.3421 857.3406 868.5896 878.5077 915.8120 920.2394 954.1011 955.6012 959.6753 972.1705 977.2136 985.8787 989.3224 991.8941 994.7726 997.5005 1028.3894 1029.0606 1058.0044 1077.8910 1090.5161 1091.4221 1144.6214 1172.0130 1172.0682 1179.0344 1186.0994 1190.3886 1194.9830 1218.8158 1228.4227 1265.8448 1292.6825 1319.6861 1330.9429 1333.6021 1350.9372 1383.2219 1386.9997 1401.7899 1440.1649 1443.2608 1464.8542 1477.2242 1477.3532 1486.4895 1576.7414 1584.9888 1592.3105 1594.2760 1606.7896 1610.8744 1621.7120 2989.1803 3110.3874 3112.4291 3120.9375 3128.2063 3128.7842 3137.4707 3141.0969 3141.9324 3147.0405 3156.2816 3159.1505 3167.5719 3171.2677 3209.2014 3528.3888 3.7399 6.4925 4.1202 3.9823 4.7654 5.2922 6.2800 7.1924 5.1312 4.9652 6.4005 4.6174 4.9890 4.8296 9.7341 5.7423 2.5778 2.7976 2.8645 4.9306 3.4506 3.6773 4.7586 4.1308 6.4543 6.3969 5.5922 1.2033 6.9753 2.5162 3.1901 1.7369 3.3131 2.9462 1.8790 3.3721 4.8296 1.5298 1.2620 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