Gaussian 09 GINC-KIMIK2098 CBGUSER 000154979 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 337.67519999999973 0 1 AuxInfo=1/0/N:25,11,8,15,22,21,17,18,9,19,16,23,20,12,10,13,14,24,7,1,6,4,5,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,24.1/rA:45ClOO1NN2NC3CCC3CC3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;;s4s8;s7;s8;s7;s5s10;s5s12;s11;s10;s12;s13;s14;s2s16;s18s20;s17;s1s19s22;s3s6s15;s2;s8;s8;s9;s9;s11;s11;s4;s15;s15;s16;s17;s18;s19;s21;s22;s6;s6;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26077.inp" -scrdir="/scratch/" chk=000154979.chk nprocshared=8 mem=21GB #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 000154979 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 35 16 16 14 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 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 13 14 15 15 15 16 16 17 17 18 18 19 19 20 21 22 22 25 25 25 23 20 25 24 7 9 32 13 14 24 41 42 10 12 9 11 26 27 28 29 13 16 15 30 31 14 17 18 19 24 33 34 20 35 22 36 21 37 23 38 21 39 23 40 43 44 45 1.7212 1.36 1.4273 1.2274 1.4213 1.4243 1.0115 1.347 1.347 1.3786 1.015 1.0146 1.3985 1.3986 1.5268 1.5341 1.0969 1.0977 1.0958 1.0958 1.4051 1.4058 1.5284 1.0965 1.0972 1.4051 1.4059 1.3923 1.3924 1.5173 1.0967 1.0968 1.3917 1.0859 1.3917 1.069 1.3971 1.0886 1.397 1.0894 1.3891 1.0846 1.3891 1.0872 1.0953 1.0952 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 20 7 7 9 13 24 24 41 4 4 10 9 9 9 11 11 26 4 4 4 8 8 28 7 7 13 8 8 8 15 15 30 7 7 14 5 5 10 5 5 12 11 11 11 24 24 33 10 10 20 12 12 22 13 13 21 14 14 23 2 2 16 18 18 20 17 17 23 1 1 19 3 3 6 2 2 2 43 43 44 2 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 25 9 32 32 14 41 42 42 10 12 12 11 26 27 26 27 27 8 28 29 28 29 29 13 16 16 15 30 31 30 31 31 14 17 17 10 18 18 12 19 19 24 33 34 33 34 34 20 35 35 22 36 36 21 37 37 23 38 38 16 21 21 20 39 39 23 40 40 19 22 22 6 15 15 43 44 45 44 45 45 117.1074 122.5331 118.8929 118.492 120.092 122.3223 120.9507 116.7267 119.7462 119.6813 120.5724 112.5708 109.4415 109.3011 109.6126 108.8688 106.8817 110.7234 110.9405 113.7448 104.1389 100.396 115.8565 117.7752 121.7776 120.4473 112.2818 110.4722 109.5179 108.4143 109.4881 106.4924 117.7744 121.7747 120.4509 121.8918 120.0607 118.0475 121.8943 120.0606 118.0451 113.6325 109.6654 109.7003 107.9996 107.9734 107.6832 120.3807 122.6091 117.0055 120.375 130.6752 107.2995 121.6577 119.7024 118.6398 121.6593 118.9399 119.4008 120.2876 120.2091 119.5032 119.9636 116.1452 123.8911 119.5056 119.7317 120.702 120.0252 120.0107 119.9641 123.6527 124.0037 112.3323 111.5283 111.5337 107.1758 112.2456 107.004 107.0064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 20 20 20 9 9 32 32 7 7 7 32 32 32 14 14 13 13 41 41 42 42 4 4 12 12 4 4 10 10 11 11 11 26 26 26 27 27 27 9 9 9 26 26 26 27 27 27 7 7 16 16 7 7 13 13 8 8 8 30 30 30 31 31 31 7 7 17 17 7 7 14 14 5 5 10 10 5 5 12 12 11 11 33 33 34 34 10 10 35 35 12 12 36 36 13 13 37 37 14 14 38 38 2 2 16 16 17 17 40 40 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 20 20 25 25 25 7 7 7 7 9 9 9 9 9 9 13 13 14 14 24 24 24 24 10 10 10 10 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 15 15 15 15 15 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 24 24 24 24 24 24 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 21 21 21 21 23 23 23 23 16 21 43 44 45 10 12 10 12 8 28 29 8 28 29 10 18 12 19 3 15 3 15 13 16 13 16 14 17 14 17 4 28 29 4 28 29 4 28 29 15 30 31 15 30 31 15 30 31 5 18 5 18 20 35 20 35 24 33 34 24 33 34 24 33 34 5 19 5 19 22 36 22 36 21 37 21 37 23 38 23 38 3 6 3 6 3 6 2 21 2 21 23 40 23 40 20 39 20 39 1 22 1 22 18 39 18 39 1 19 1 19 -179.9049 -0.0065 63.1768 -63.2051 179.9829 160.0938 -20.002 -23.25 156.6541 -147.4085 97.4776 -35.2477 35.9226 -79.1914 148.0834 0.0042 -179.9948 0.005 179.9903 -179.5028 -0.686 0.7105 179.5272 179.9073 -0.1009 0.004 179.9958 -179.8989 0.0988 0.0045 -179.9978 58.0525 177.3513 -62.4193 -179.7936 -60.4948 59.7346 -63.0557 56.2431 176.4725 -177.2977 -56.1419 60.8482 60.6452 -178.1991 -61.209 -55.9428 65.2129 -177.797 -0.0086 179.9904 179.9995 -0.0015 -179.9928 -0.8151 -0.0012 179.1764 -179.852 -58.8839 59.1882 57.8179 178.786 -63.1419 -57.9809 62.9873 -178.9407 -0.0093 -179.9948 179.993 0.0075 179.9961 -16.6352 -0.0062 163.3624 -179.9924 0.0031 0.0086 -179.9959 -179.9896 0.0265 -0.0038 -179.9877 -1.1891 179.999 -123.0869 58.1012 120.7343 -58.0776 179.8961 -0.003 0.6736 -179.2255 0.0011 177.1888 -166.8576 10.33 -0.013 -179.9898 179.9915 0.0147 -179.918 -0.0011 0.0659 179.9827 -179.8893 0.0856 0.01 179.9848 179.9194 0.0025 2.7596 -177.1572 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 249 270 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 45 45 45 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= 18915 NPrTT= 95850 LenC2= 15513 LenP2D= 47870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 3.12D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00141 0.00266 0.00287 0.00385 0.00493 0.01204 0.01336 0.01734 0.01803 0.01949 0.02003 0.02019 0.02071 0.02088 0.02102 0.02122 0.02135 0.02155 0.02156 0.02160 0.02171 0.02183 0.02187 0.02199 0.02205 0.02212 0.02219 0.02224 0.02272 0.02576 0.03476 0.03576 0.03608 0.04292 0.04609 0.04786 0.04922 0.05503 0.05710 0.08372 0.08570 0.09014 0.09148 0.09977 0.10705 0.12251 0.12462 0.12718 0.13045 0.14373 0.15549 0.15727 0.15932 0.15988 0.15997 0.15999 0.16007 0.16013 0.16084 0.16112 0.16215 0.20986 0.21707 0.21883 0.22262 0.22335 0.22414 0.22713 0.22879 0.23665 0.24370 0.24632 0.24778 0.24919 0.24972 0.25020 0.25103 0.25683 0.26040 0.29103 0.29169 0.29261 0.30029 0.30956 0.31805 0.33886 0.33985 0.34011 0.34023 0.34059 0.34089 0.34138 0.34198 0.34211 0.34259 0.34710 0.34879 0.34975 0.35100 0.35325 0.35576 0.35988 0.37495 0.39403 0.40284 0.41451 0.41600 0.42127 0.42200 0.43799 0.44529 0.44922 0.45072 0.45283 0.45458 0.45806 0.45861 0.46315 0.46848 0.46968 0.47157 0.48898 0.49903 0.53518 0.54614 0.54851 0.79494 0.91099 RFO step: Lambda=-1.95020704D-08. 1 2 0.00144056 0.00000084 0.00000045 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 3.45180 2.65831 2.76880 2.39193 2.62795 2.79127 1.92912 2.59484 2.58271 2.62091 1.92400 1.92797 2.73992 2.71868 2.92200 2.91808 2.09434 2.10152 2.09806 2.08839 2.74858 2.70422 2.92029 2.09299 2.08980 2.76672 2.72266 2.71350 2.72579 2.90324 2.09657 2.09330 2.64285 2.07054 2.63116 2.06236 2.62933 2.06753 2.61304 2.06464 2.71251 2.06716 2.70151 2.06620 2.09233 2.09232 2.07868 2.05667 2.24937 2.01751 1.98495 2.04335 2.13379 2.06779 2.08155 2.06468 2.15753 2.06085 1.98443 1.88458 1.90400 1.90891 1.92780 1.84872 1.92881 1.93946 1.90384 1.90028 1.91083 1.87984 2.06341 2.15012 2.06943 1.95948 1.92629 1.92149 1.91155 1.88632 1.85539 2.06079 2.16744 2.05357 2.16650 2.04782 2.06866 2.16817 2.03411 2.08053 1.95101 1.90353 1.93459 1.86669 1.93899 1.86539 2.11548 2.14035 2.02721 2.12994 2.09677 2.05567 2.12790 2.03584 2.11944 2.09154 2.04858 2.14284 2.02004 2.16057 2.10253 2.08173 2.09165 2.10975 2.07437 2.11251 2.09623 2.09296 2.05724 2.13276 2.12494 2.13943 2.01861 1.94538 1.94561 1.83278 1.91404 1.91267 1.91162 -3.12738 0.00300 1.06914 -1.07597 3.13874 2.59943 -0.55988 -0.25621 2.86767 -2.42349 1.74802 -0.32190 0.43651 -1.67517 2.53810 -0.04985 3.11311 -0.00295 -3.11472 -3.11712 0.04593 0.01249 -3.10764 -3.12565 -0.00720 0.03266 -3.13208 3.07992 -0.11967 -0.07935 3.00425 1.21068 -2.93769 -0.88673 -2.95099 -0.81618 1.23479 -0.94944 1.18537 -3.04685 -3.07335 -0.93537 1.10748 1.10192 -3.04328 -1.00043 -0.92621 1.21178 -3.02855 0.03508 -3.12812 -3.08446 0.03553 3.12882 -0.03158 -0.03599 3.08680 -2.93644 -0.87594 1.17318 1.20044 -3.02224 -0.97312 -0.81387 1.24664 -2.98743 0.06824 -3.10393 -3.01919 0.09183 3.13470 -0.05094 -0.06467 3.03288 3.10972 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0.00004 -0.00004 -0.00002 -0.00006 -0.00004 -0.00027 -0.00023 -0.00032 -0.00028 -0.00039 -0.00034 0.00000 0.00005 -0.00008 -0.00003 -0.00001 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 -0.00003 -0.00002 -0.00005 0.00000 -0.00001 -0.00006 -0.00006 0.00003 0.00007 0.00004 0.00007 0.00000 -0.00001 -0.00001 0.00001 -0.00006 -0.00004 0.00000 0.00003 -0.00001 -0.00006 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00005 -0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00006 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00007 0.00013 0.00000 -0.00002 -0.00010 0.00005 0.00005 0.00010 -0.00009 -0.00001 -0.00003 0.00003 -0.00003 0.00010 -0.00007 0.00000 0.00000 0.00008 -0.00010 0.00005 0.00002 -0.00004 -0.00004 0.00001 0.00002 0.00004 -0.00012 0.00008 0.00007 -0.00019 0.00013 0.00002 -0.00006 0.00004 0.00003 -0.00001 -0.00002 -0.00002 0.00005 -0.00004 0.00005 -0.00001 0.00007 -0.00014 0.00003 -0.00002 0.00000 0.00003 -0.00003 -0.00002 -0.00005 0.00006 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00004 -0.00007 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00016 -0.00017 0.00024 0.00024 0.00024 0.00004 0.00022 -0.00023 -0.00005 0.00072 0.00060 0.00067 0.00100 0.00089 0.00096 -0.00020 -0.00017 0.00031 0.00025 0.00017 0.00048 -0.00005 0.00026 0.00088 0.00077 0.00071 0.00061 -0.00079 -0.00084 -0.00061 -0.00066 -0.00024 -0.00011 -0.00013 -0.00012 0.00002 0.00000 -0.00011 0.00002 0.00000 0.00090 0.00093 0.00106 0.00081 0.00084 0.00097 0.00080 0.00082 0.00096 -0.00032 -0.00035 -0.00022 -0.00024 0.00025 0.00052 0.00014 0.00041 0.00084 0.00069 0.00070 0.00092 0.00077 0.00078 0.00083 0.00068 0.00070 0.00009 0.00016 0.00015 0.00021 -0.00006 -0.00019 -0.00011 -0.00024 0.00013 0.00009 0.00015 0.00011 -0.00008 -0.00002 -0.00014 -0.00008 -0.00073 -0.00103 -0.00065 -0.00096 -0.00057 -0.00088 0.00005 0.00006 -0.00020 -0.00019 -0.00006 -0.00010 0.00007 0.00003 0.00006 0.00002 0.00009 0.00006 0.00001 -0.00003 -0.00006 -0.00010 -0.00015 -0.00012 -0.00016 -0.00013 0.00009 0.00013 0.00013 0.00017 3.45179 2.65829 2.76879 2.39194 2.62789 2.79123 1.92912 2.59486 2.58270 2.62085 1.92399 1.92797 2.73991 2.71866 2.92200 2.91805 2.09434 2.10153 2.09808 2.08837 2.74858 2.70418 2.92028 2.09299 2.08980 2.76668 2.72265 2.71349 2.72579 2.90330 2.09659 2.09330 2.64286 2.07053 2.63115 2.06237 2.62933 2.06753 2.61305 2.06464 2.71249 2.06716 2.70151 2.06619 2.09233 2.09232 2.07867 2.05664 2.24929 2.01764 1.98494 2.04333 2.13368 2.06784 2.08160 2.06478 2.15744 2.06084 1.98440 1.88461 1.90398 1.90901 1.92774 1.84872 1.92881 1.93955 1.90373 1.90033 1.91084 1.87979 2.06337 2.15014 2.06945 1.95952 1.92617 1.92157 1.91162 1.88613 1.85552 2.06081 2.16738 2.05361 2.16653 2.04782 2.06864 2.16815 2.03416 2.08050 1.95106 1.90352 1.93466 1.86655 1.93903 1.86537 2.11548 2.14038 2.02719 2.12992 2.09672 2.05573 2.12792 2.03583 2.11944 2.09154 2.04858 2.14283 2.02003 2.16057 2.10253 2.08172 2.09166 2.10975 2.07435 2.11252 2.09625 2.09294 2.05723 2.13278 2.12497 2.13936 2.01864 1.94539 1.94562 1.83278 1.91403 1.91266 1.91163 -3.12754 0.00283 1.06939 -1.07572 3.13898 2.59946 -0.55966 -0.25644 2.86762 -2.42278 1.74862 -0.32123 0.43751 -1.67428 2.53906 -0.05005 3.11294 -0.00264 -3.11447 -3.11695 0.04641 0.01244 -3.10739 -3.12477 -0.00643 0.03337 -3.13147 3.07913 -0.12051 -0.07996 3.00359 1.21044 -2.93781 -0.88685 -2.95110 -0.81616 1.23479 -0.94956 1.18538 -3.04685 -3.07245 -0.93444 1.10855 1.10273 -3.04245 -0.99946 -0.92541 1.21260 -3.02760 0.03476 -3.12847 -3.08468 0.03528 3.12907 -0.03106 -0.03585 3.08721 -2.93560 -0.87525 1.17388 1.20136 -3.02147 -0.97234 -0.81303 1.24732 -2.98674 0.06833 -3.10377 -3.01905 0.09204 3.13464 -0.05112 -0.06478 3.03264 3.10984 -0.03007 -0.01159 3.13168 3.05964 -0.05958 -0.05376 3.11020 0.70285 -2.46070 -1.37946 1.74017 2.87412 -0.28944 -3.14056 0.01185 0.01842 -3.11236 -0.00255 3.12593 -3.10097 0.02751 -0.01264 3.14021 3.12719 -0.00314 -3.13381 -0.01597 -0.01585 3.10200 -3.11700 0.01321 0.01287 -3.14011 -3.11975 0.04512 0.03482 -3.08349 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.005366 0.001440 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.707888e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 13 14 15 15 15 16 16 17 17 18 18 19 19 20 21 22 22 25 25 25 23 20 25 24 7 9 32 13 14 24 41 42 10 12 9 11 26 27 28 29 13 16 15 30 31 14 17 18 19 24 33 34 20 35 22 36 21 37 23 38 21 39 23 40 43 44 45 1.8266 1.4067 1.4652 1.2658 1.3907 1.4771 1.0208 1.3731 1.3667 1.3869 1.0181 1.0202 1.4499 1.4387 1.5463 1.5442 1.1083 1.1121 1.1102 1.1051 1.4545 1.431 1.5454 1.1076 1.1059 1.4641 1.4408 1.4359 1.4424 1.5363 1.1095 1.1077 1.3985 1.0957 1.3923 1.0914 1.3914 1.0941 1.3828 1.0926 1.4354 1.0939 1.4296 1.0934 1.1072 1.1072 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 20 7 7 9 13 24 24 41 4 4 10 9 9 9 11 11 26 4 4 4 8 8 28 7 7 13 8 8 8 15 15 30 7 7 14 5 5 10 5 5 12 11 11 11 24 24 33 10 10 20 12 12 22 13 13 21 14 14 23 2 2 16 18 18 20 17 17 23 1 1 19 3 3 6 2 2 2 43 43 44 2 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 25 9 32 32 14 41 42 42 10 12 12 11 26 27 26 27 27 8 28 29 28 29 29 13 16 16 15 30 31 30 31 31 14 17 17 10 18 18 12 19 19 24 33 34 33 34 34 20 35 35 22 36 36 21 37 37 23 38 38 16 21 21 20 39 39 23 40 40 19 22 22 6 15 15 43 44 45 44 45 45 117.8384 128.8792 115.5948 113.729 117.0753 122.2569 118.4758 119.2638 118.2972 123.6176 118.0778 113.6996 107.9782 109.0914 109.3726 110.455 105.9241 110.5129 111.1231 109.0817 108.8783 109.4823 107.7067 118.2245 123.193 118.5696 112.2699 110.3681 110.0935 109.5238 108.0783 106.3061 118.0744 124.1854 117.6608 124.1316 117.3317 118.5257 124.2268 116.5458 119.2057 111.7847 109.0645 110.8439 106.9536 111.0961 106.8788 121.2079 122.6332 116.1507 122.0366 120.136 117.7814 121.9199 116.6452 121.4348 119.8366 117.3749 122.7754 115.7396 123.7914 120.4659 119.2743 119.8429 120.8795 118.8527 121.0377 120.1054 119.9175 117.8712 122.1979 121.7498 122.5804 115.6577 111.4619 111.4753 105.0108 109.6662 109.5876 109.5279 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 20 20 20 9 9 32 32 7 7 7 32 32 32 14 14 13 13 41 41 42 42 4 4 12 12 4 4 10 10 11 11 11 26 26 26 27 27 27 9 9 9 26 26 26 27 27 27 7 7 16 16 7 7 13 13 8 8 8 30 30 30 31 31 31 7 7 17 17 7 7 14 14 5 5 10 10 5 5 12 12 11 11 33 33 34 34 10 10 35 35 12 12 36 36 13 13 37 37 14 14 38 38 2 2 16 16 17 17 40 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 20 20 25 25 25 7 7 7 7 9 9 9 9 9 9 13 13 14 14 24 24 24 24 10 10 10 10 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 15 15 15 15 15 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 24 24 24 24 24 24 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 21 21 21 21 23 23 23 16 21 43 44 45 10 12 10 12 8 28 29 8 28 29 10 18 12 19 3 15 3 15 13 16 13 16 14 17 14 17 4 28 29 4 28 29 4 28 29 15 30 31 15 30 31 15 30 31 5 18 5 18 20 35 20 35 24 33 34 24 33 34 24 33 34 5 19 5 19 22 36 22 36 21 37 21 37 23 38 23 38 3 6 3 6 3 6 2 21 2 21 23 40 23 40 20 39 20 39 1 22 1 22 18 39 18 39 1 19 1 -179.1858 0.1721 61.2575 -61.6483 179.8367 148.9361 -32.0787 -14.68 164.3052 -138.856 100.1539 -18.4435 25.01 -95.9802 145.4225 -2.8562 178.3683 -0.1693 -178.4601 -178.5978 2.6317 0.7158 -178.0547 -179.0865 -0.4127 1.8713 -179.4549 176.4665 -6.8563 -4.5462 172.1309 69.3669 -168.3175 -50.8058 -169.0792 -46.7636 70.7481 -54.3992 67.9165 -174.5718 -176.0901 -53.5928 63.4542 63.1353 -174.3673 -57.3204 -53.0677 69.4297 -173.5234 2.01 -179.2281 -176.7263 2.0355 179.2681 -1.8092 -2.0623 176.8603 -168.2457 -50.1877 67.2181 68.7804 -173.1616 -55.7558 -46.6311 71.4269 -171.1672 3.9098 -177.8419 -172.987 5.2613 179.6051 -2.9184 -3.7051 173.7714 178.1737 -1.728 -0.6727 179.4256 175.3091 -3.4129 -3.072 178.2061 40.3122 -140.9286 -79.0001 99.7591 164.7076 -16.5332 -179.9438 0.6752 1.0669 -178.3141 -0.1429 179.108 -177.6762 1.5747 -0.7277 179.9196 179.1693 -0.1834 -179.5549 -0.9131 -0.9048 177.7371 -178.5823 0.7635 0.7467 -179.9074 -178.7541 2.5775 1.9878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:25,11,8,15,22,21,17,18,9,19,16,23,20,12,10,13,14,24,7,1,6,4,5,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,24.1/rA:45ClOO1NN2NC3CCC3CC3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;;s4s8;s7;s8;s7;s5s10;s5s12;s11;s10;s12;s13;s14;s2s16;s18s20;s17;s1s19s22;s3s6s15;s2;s8;s8;s9;s9;s11;s11;s4;s15;s15;s16;s17;s18;s19;s21;s22;s6;s6;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.331462 0.000000 10.472716 6.359799 0.000000 6.746311 5.066957 5.282053 0.000000 5.075017 5.528419 7.816934 4.191325 0.000000 12.088380 7.838165 2.298313 6.550633 9.764711 0.000000 5.906088 4.836291 5.933621 1.421253 2.770073 7.532628 0.000000 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4.997613 2.155774 4.925134 6.347788 6.293056 2.743617 4.886905 4.736032 7.350906 7.254635 6.159884 7.282427 5.982202 7.134367 4.169490 7.941540 1.762814 0.000000 6.490248 7.066412 6.244873 2.084514 5.570542 7.031166 3.075767 2.085533 1.095836 4.366997 3.438509 3.273690 5.455156 4.661678 4.625556 4.898923 2.673791 6.713413 5.361727 6.285866 7.074511 3.803538 5.027065 5.946824 8.462415 2.404249 2.373405 0.000000 5.967522 6.891490 5.156829 2.118081 4.967801 6.347517 2.719378 2.033640 1.095768 3.984387 2.665730 2.763388 4.938845 4.059010 4.076890 4.667311 2.272669 6.210389 4.740481 6.010569 6.672084 3.380220 4.481053 5.115796 8.237944 2.339765 2.969996 1.857129 0.000000 8.625181 5.057988 2.753232 2.596053 5.891822 4.041283 3.504517 2.175378 2.774373 3.908730 1.096504 4.536918 5.164260 5.636258 2.144074 3.612791 4.873701 5.951080 6.766181 4.699787 5.768475 6.163875 7.000730 2.763966 6.393014 3.077259 2.530599 3.737415 3.037622 0.000000 8.028308 6.600305 2.782424 3.308962 6.254797 4.060428 4.069105 2.163737 2.796450 4.798965 1.097170 4.631415 5.861232 5.730292 2.158381 4.926770 4.591897 6.822827 6.592788 6.059732 6.918377 5.655358 6.570930 2.782241 7.888476 2.501076 3.063126 3.768962 2.461528 1.757603 0.000000 7.689540 4.506995 5.209470 1.011474 4.763069 6.309158 2.105285 2.600343 2.103865 2.657552 3.018789 3.318073 4.038575 4.483515 4.199480 2.557268 3.807935 4.968075 5.691440 3.893318 4.922351 5.195230 5.994602 5.155169 5.920901 3.646057 2.489724 2.603744 2.970407 2.485024 3.660019 0.000000 10.097240 7.929560 3.122019 4.942153 8.574638 2.640649 6.093324 2.777117 4.211748 6.828857 2.160300 6.775773 8.061381 8.018228 1.096708 6.640039 6.529325 8.957201 8.878107 7.727038 8.820279 7.585575 8.697933 2.129207 9.227137 2.575874 3.067612 4.796429 4.262920 3.054836 2.507871 4.925158 0.000000 10.566742 6.685927 3.109900 4.481057 8.298486 2.640100 5.716493 2.780092 4.185929 6.219586 2.160811 6.697462 7.554123 7.936975 1.096796 5.717066 6.718192 8.296708 8.994169 6.698199 7.934842 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AuxInfo=1/0/N:25,11,8,15,22,21,17,18,9,19,16,23,20,12,10,13,14,24,7,1,6,4,5,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,24.1/rA:45ClOO1NN2NC3CCC3CC3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;;s4s8;s7;s8;s7;s5s10;s5s12;s11;s10;s12;s13;s14;s2s16;s18s20;s17;s1s19s22;s3s6s15;s2;s8;s8;s9;s9;s11;s11;s4;s15;s15;s16;s17;s18;s19;s21;s22;s6;s6;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.536201 0.000000 10.686695 7.372197 0.000000 7.004238 5.081123 5.872398 0.000000 5.170251 5.628441 8.292500 4.303593 0.000000 12.356147 6.793894 2.318025 6.520141 9.270212 0.000000 6.110426 4.908922 6.472653 1.390651 2.914356 7.281797 0.000000 8.563913 6.338683 4.374108 2.484619 6.539698 4.993288 3.740735 0.000000 7.106924 6.332609 5.368150 1.477078 5.371703 6.268445 2.587336 1.546255 0.000000 6.881566 3.711199 6.762275 2.438804 2.498450 7.308163 1.449902 4.647674 3.807560 0.000000 8.989835 5.925029 2.941888 3.121086 6.523361 3.708609 4.058742 1.544180 2.587436 4.643821 0.000000 4.672641 6.168360 7.228825 2.493791 2.502481 8.355368 1.438661 4.589207 3.181480 2.476997 4.982858 0.000000 6.419671 4.257212 7.706706 3.755388 1.373129 8.387404 2.492474 5.988194 5.032067 1.454487 5.885223 2.815237 0.000000 4.135539 6.406008 8.059597 3.793731 1.366709 9.236436 2.489141 5.937884 4.601002 2.811985 6.120781 1.464083 2.337039 0.000000 10.519973 6.395841 2.461044 4.481734 7.926757 2.475700 5.489202 2.565400 3.957236 5.904682 1.545351 6.502464 7.167935 7.620310 0.000000 8.309365 2.375608 6.520831 2.892694 3.766638 6.616758 2.534124 4.667184 4.256504 1.431013 4.506668 3.815237 2.480742 4.238576 5.477900 0.000000 4.094660 7.442733 7.605749 3.021577 3.766639 8.899067 2.544569 4.626967 3.101639 3.829637 5.298720 1.440769 4.245095 2.485534 6.820666 5.068710 0.000000 7.562118 3.751791 8.340585 4.922951 2.399570 8.781603 3.799027 7.044166 6.263565 2.484386 6.778606 4.250823 1.435922 3.641138 7.898178 2.824923 5.678214 0.000000 2.787116 7.816659 9.007353 4.996069 2.389679 10.391229 3.805864 6.970473 5.557552 4.254313 7.205508 2.507003 3.642032 1.442428 8.734879 5.679861 2.839205 4.788099 0.000000 9.177759 1.406715 7.264919 4.290837 4.223175 7.133134 3.808472 5.958019 5.645036 2.465291 5.625143 4.940470 2.852736 5.043163 6.414863 1.398537 6.284946 2.439165 6.437405 0.000000 8.849153 2.507042 8.164573 5.151262 3.689713 8.242221 4.317004 7.051731 6.532540 2.867861 6.690930 5.124898 2.471950 4.807584 7.596174 2.460070 6.550422 1.391380 6.064529 1.435399 0.000000 2.796727 8.642209 8.602150 4.411396 4.223972 10.077745 3.813801 5.881062 4.386021 4.950345 6.510435 2.478449 5.049069 2.862523 8.033726 6.283720 1.392348 6.437921 2.462183 7.408008 7.480887 0.000000 1.826613 8.781182 9.225183 5.214600 3.656622 10.740876 4.284166 6.924584 5.450465 5.095011 7.346155 2.846643 4.778889 2.444854 8.889649 6.515463 2.429684 6.037047 1.382762 7.447595 7.246038 1.429577 0.000000 11.118219 6.758913 1.265757 5.554311 8.398408 1.386925 6.326485 3.919548 5.134965 6.556375 2.551591 7.279745 7.650692 8.215408 1.536329 6.100027 7.709224 8.235721 9.293882 6.832752 7.897062 8.840049 9.544918 0.000000 11.565526 1.465186 8.412305 6.516198 6.481697 7.686473 6.230236 7.774104 7.782607 4.923677 7.267326 7.399912 5.156070 7.441400 7.631634 3.716237 8.733562 4.281339 8.795915 2.459796 2.891081 9.867324 9.869686 7.824284 0.000000 8.870177 7.429015 4.542321 3.417231 7.415567 5.292089 4.649131 1.108275 2.162649 5.676395 2.179020 5.298410 6.977118 6.682577 2.832703 5.769101 5.065358 8.088600 7.576561 7.065877 8.145757 6.192464 7.349982 4.168266 8.858655 0.000000 9.269724 5.984797 4.969345 2.686775 6.920967 5.091767 4.047596 1.112078 2.180018 4.787251 2.195784 5.081336 6.214007 6.430900 2.771780 4.554161 5.216359 7.162408 7.558718 5.785388 7.004664 6.534868 7.579854 4.257128 7.415587 1.772369 0.000000 7.059805 7.097384 6.293812 2.143915 5.913341 7.144606 3.194169 2.175885 1.110246 4.507790 3.520449 3.543977 5.684833 5.007097 4.736148 5.016332 3.088158 6.963751 5.816149 6.412527 7.283352 4.267715 5.502524 6.024169 8.554686 2.397748 2.554849 0.000000 6.436499 6.846658 5.147892 2.114324 5.148580 6.433975 2.732850 2.179919 1.105130 4.007883 2.766153 2.935208 5.027004 4.257039 4.237869 4.683069 2.710548 6.322838 5.047132 6.032590 6.757092 3.837175 4.858519 5.181614 8.254931 2.562440 3.092203 1.788941 0.000000 8.809766 4.902351 3.261020 2.778358 5.763411 3.823349 3.483903 2.191282 2.801097 3.781511 1.107565 4.564463 4.996188 5.557802 2.181473 3.525047 5.173078 5.775907 6.756677 4.570442 5.622798 6.426269 7.097404 2.867995 6.227702 3.099915 2.603473 3.852560 3.009932 0.000000 8.562681 6.645014 2.553602 3.591401 6.525036 4.007466 4.312031 2.186503 2.872117 4.996143 1.105873 4.970893 6.075692 6.027252 2.161412 5.095493 5.172503 7.036122 6.961781 6.203762 7.110969 6.235635 7.027336 2.669415 7.946916 2.500238 3.108624 3.802174 2.607871 1.771282 0.000000 7.957920 4.390563 5.856907 1.020844 4.811132 6.132410 2.050027 2.534003 2.106525 2.559042 3.090236 3.363628 3.999913 4.534563 4.210824 2.475958 4.004575 4.948248 5.829256 3.825875 4.900428 5.393981 6.152855 5.337925 5.850753 3.568495 2.342048 2.717068 2.937711 2.629872 3.826553 0.000000 10.841726 7.418468 2.879364 5.023110 8.696802 3.031892 6.139729 2.727175 4.211423 6.735541 2.176930 7.042905 8.025289 8.251948 1.109455 6.405876 7.150469 8.850204 9.280371 7.419933 8.608847 8.307886 9.281740 2.141319 8.679509 2.542585 2.960745 4.798156 4.474151 3.090578 2.563024 4.834136 0.000000 11.083535 5.877892 3.343490 4.582454 8.141585 2.565715 5.648390 2.888288 4.291918 5.912714 2.198498 6.818532 7.239063 7.941128 1.107729 5.255471 7.236142 7.856968 9.153689 6.098234 7.389549 8.528681 9.383575 2.193733 7.084403 3.303701 2.652276 5.005438 4.801975 2.505928 3.088419 4.073082 1.780903 0.000000 8.894560 2.508521 6.016805 2.630859 4.701942 5.895688 2.830787 3.957688 3.841691 2.222466 3.850957 4.251834 3.495911 4.963725 4.664567 1.095680 5.316176 3.918138 6.396047 2.123002 3.426176 6.633932 7.072352 5.427725 3.970804 5.059909 3.675745 4.594664 4.449954 2.944188 4.620898 1.896621 5.566567 4.314421 0.000000 4.928697 7.617672 7.362755 2.751084 4.678432 8.575070 2.808369 3.958983 2.448872 4.231828 4.880996 2.201298 4.937529 3.482241 6.335873 5.275566 1.091353 6.357747 3.928874 6.594215 7.068101 2.132182 3.410094 7.371874 8.986382 4.261877 4.515237 2.148919 2.229107 4.940997 4.833206 3.702088 6.536846 6.732712 5.300987 0.000000 7.504021 4.669647 9.171865 5.871212 2.568673 9.709097 4.650498 8.027932 7.170374 3.458199 7.743620 4.840745 2.160555 3.930424 8.891082 3.918516 6.219573 1.094089 4.820246 3.445697 2.172742 6.784256 6.160445 9.156070 4.964150 9.047494 8.200296 7.841788 7.135471 6.753584 7.914787 5.979536 9.841046 8.896539 5.012025 7.013666 0.000000 2.960857 8.194079 9.711336 5.932202 2.568854 11.096504 4.659524 7.951636 6.578833 4.846672 8.078873 3.482005 3.938382 2.173373 9.586198 6.227351 3.931391 4.831546 1.092559 6.790235 6.192413 3.466066 2.177475 10.044568 9.031095 8.593797 8.530374 6.885083 6.059728 7.553238 7.814164 6.705307 10.186815 9.997610 7.054029 5.020924 4.615200 0.000000 9.716742 2.788754 8.892284 6.223181 4.554848 8.826433 5.410760 8.051201 7.600722 3.961736 7.616050 6.186108 3.458520 5.764800 8.415102 3.452522 7.615916 2.155767 6.943816 2.206516 1.093894 8.501599 8.181761 8.612558 2.578395 9.151175 7.962383 8.358755 7.829590 6.526945 8.045145 5.917531 9.459457 8.154428 4.321888 8.155176 2.506375 6.951417 0.000000 2.910151 9.594693 9.087276 5.091154 5.314439 10.626920 4.709837 6.251304 4.807611 5.939181 7.008365 3.472455 6.123343 3.954990 8.484829 7.224051 2.168870 7.519490 3.441502 8.401420 8.537637 1.093384 2.192541 9.344044 10.858143 6.382674 6.923674 4.489009 4.250796 7.075939 6.689555 6.073924 8.625605 9.021179 7.480196 2.465083 7.872447 4.360094 9.568244 0.000000 12.806851 6.541048 3.239431 6.586438 9.539284 1.018136 7.433979 5.076982 6.417032 7.408473 3.983557 8.611568 8.560855 9.541991 2.648352 6.570957 9.180370 8.904391 10.765733 7.041876 8.248348 10.426676 11.133598 2.113637 7.412058 5.413900 4.950885 7.229279 6.747674 4.058307 4.516059 6.059206 3.181282 2.303300 5.748022 8.802964 9.877588 11.493114 8.802086 10.981787 0.000000 12.898903 7.313002 2.545786 7.346713 9.787278 1.020238 8.003038 5.906329 7.119379 7.952932 4.539737 9.029566 8.927129 9.814070 3.413049 7.270978 9.612427 9.236944 10.934844 7.671957 8.687686 10.741420 11.327119 2.076957 8.074830 6.189146 6.073461 8.033024 7.188507 4.591207 4.678664 6.997715 3.914799 3.582314 6.637850 9.353818 10.106602 11.580576 9.196982 11.309415 1.758700 0.000000 11.575245 2.135370 8.275030 6.906963 6.452948 7.665640 6.503986 8.131875 8.133389 5.153237 7.451492 7.586815 5.198273 7.493577 7.822739 4.083328 8.964909 4.198577 8.794414 2.786238 2.876297 10.035402 9.931360 7.817439 1.107212 9.211726 7.902885 8.989919 8.475354 6.376534 8.010683 6.343770 8.909462 7.385829 4.464081 9.302558 4.749228 8.942588 2.378653 11.057684 7.506703 7.931633 0.000000 11.588991 2.135535 9.384527 6.912021 6.489890 8.730492 6.512412 8.411610 8.268409 5.162861 8.047924 7.592339 5.218901 7.521508 8.517891 4.093276 8.936950 4.215665 8.826903 2.789197 2.879581 10.011891 9.939907 8.807391 1.107210 9.507606 8.024546 8.957941 8.762861 7.010045 8.731045 6.279733 9.543211 7.965229 4.484170 9.241382 4.770113 8.994582 2.370847 11.013631 8.443129 9.151358 1.810241 0.000000 12.509438 2.047341 8.551042 7.056158 7.485198 7.531312 6.955191 8.046627 8.239002 5.742946 7.520559 8.209696 6.136658 8.374854 7.673773 4.422694 9.489727 5.348686 9.758714 3.333606 3.964319 10.684087 10.780017 7.845114 1.099989 9.094656 7.584063 8.995912 8.787585 6.543293 8.278562 6.286210 8.695338 7.007977 4.432360 9.645536 6.060626 10.047299 3.672174 11.640936 7.138072 7.905929 1.803471 1.802806 0.000000 0.2073986 0.1101766 0.0792815 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= 277 277 277 277 277 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 18915 NPrTT= 95850 LenC2= 15459 LenP2D= 47347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 3.58D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 275 276 276 276 276 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1508.81769860146 -1508.97132176622 -0.153623164760 -1509.03832066401 -0.066998897792 -1508.36518227791 0.673138386100 -1509.22729054010 -0.862108262185 -1509.26938886555 -0.042098325448 -1509.28276016638 -0.013371300833 -1509.28948791588 -0.006727749502 -1509.28975046925 -0.000262553372 -1509.28976828373 -0.000017814482 -1509.28984264071 -0.000074356978 -1509.28984195477 0.000000685943 -1509.28984310302 -0.000001148249 -1509.28984307953 0.000000023486 -1509.28984325170 -0.000000172173 -1509.28984326244 -0.000000010738 -1509.28984326304 -0.000000000601 -1509.28984326310 -0.000000000055 -1509.28984326312 -0.000000000017 -1509.28984326 19 1.504959740018e+03 -7.937545815526e+03 2.724115325412e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1006072600. IVT= 289224 IEndB= 289224 NGot= 2818572288 MDV= 1825864989 LenX= 1825864989 LenY= 1825775744 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= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.92707558e+00 4.70316185e-01 -1.74241510e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 17 8 8 7 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 1 1 1 1 0.039478877 0.021560886 0.011509312 -0.030392170 0.008161480 -0.016271523 0.016131684 -0.028030203 0.039601664 0.031716256 -0.025041726 0.020840259 0.030621286 -0.015376323 0.017857864 -0.014557820 0.003176860 0.001140798 -0.038068233 0.026737019 -0.030145939 -0.017539578 -0.008905595 -0.001632742 -0.044468766 0.021374076 -0.006169048 -0.022980505 -0.001591452 -0.013219517 -0.003164183 0.000919992 -0.000160571 -0.026895886 0.015568447 -0.011608054 0.015319652 0.010127834 0.002990375 -0.003631762 -0.014666909 0.007533236 0.007270908 0.002809120 -0.001901924 -0.016466500 -0.009174015 -0.004887965 0.048093144 0.028110728 -0.007223790 -0.005565083 -0.035657528 0.007998859 0.037446456 0.017379724 0.011556722 0.001008407 0.013710346 -0.004127888 0.042875594 -0.005327423 0.020716565 -0.011496945 0.009990834 -0.007775759 -0.017232003 -0.040160725 0.008171905 -0.012183453 0.020047446 -0.031252217 -0.013308394 -0.015253229 -0.001268651 0.001493052 0.006852241 -0.001354570 -0.005372889 -0.001000633 -0.008672551 0.011594089 0.010036518 -0.000328713 0.012864918 -0.004146321 -0.001937244 0.002077032 -0.004950067 0.001718268 0.002049417 0.000597354 0.006076571 -0.005498929 -0.003362364 -0.001169102 -0.001398040 0.008036255 -0.002678687 -0.002764470 -0.000673007 -0.007719117 -0.004985987 0.002494159 -0.001321993 -0.013248167 -0.005570677 -0.003177541 0.004917046 0.001849482 0.001638615 0.000910782 -0.003693011 0.001345542 -0.003652474 -0.004848643 -0.000121890 0.001476120 0.004701690 -0.001278261 0.001142554 0.001976725 -0.003200910 -0.000472163 -0.003307708 0.005350816 0.004490687 -0.002739918 0.007099575 0.007658255 -0.004827817 0.000380114 -0.005291814 0.002086079 -0.002920893 0.048093144 0.015671345 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1509.35016847358 -1509.35021745223 -0.000048978650 -1509.35021713465 0.000000317587 -1509.35021757969 -0.000000445039 -1509.35021772567 -0.000000145984 -1509.35021774915 -0.000000023475 -1509.35021775064 -0.000000001498 -1509.35021775086 -0.000000000217 -1509.35021775090 -0.000000000041 -1509.35021775 9 1.502906179405e+03 -7.842932495332e+03 2.677852790356e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1006072600. IVT= 289224 IEndB= 289224 NGot= 2818572288 MDV= 1825864989 LenX= 1825864989 LenY= 1825775744 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= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.694146 -18.799483 -18.735988 -14.031951 -14.029521 -13.978325 -10.010676 -9.971937 -9.968173 -9.961022 -9.958542 -9.950417 -9.940761 -9.936828 -9.924581 -9.923428 -9.919386 -9.918119 -9.916856 -9.916318 -9.914668 -9.911562 -9.908873 -9.906127 -9.905962 -9.173166 -6.998839 -6.985299 -6.984867 -0.974174 -0.948860 -0.878212 -0.853289 -0.832882 -0.798348 -0.773543 -0.754238 -0.740697 -0.716720 -0.696443 -0.681374 -0.674685 -0.668471 -0.631977 -0.617347 -0.592500 -0.567674 -0.554846 -0.548999 -0.542752 -0.531084 -0.507363 -0.496540 -0.492970 -0.478719 -0.452152 -0.446650 -0.438976 -0.435077 -0.426759 -0.423321 -0.419777 -0.412864 -0.409334 -0.395702 -0.390916 -0.382111 -0.380194 -0.373769 -0.370854 -0.366051 -0.361236 -0.344463 -0.343830 -0.340569 -0.335052 -0.326172 -0.322963 -0.316025 -0.314694 -0.309865 -0.300399 -0.295906 -0.287442 -0.279190 -0.260348 -0.255481 -0.235243 -0.228615 -0.221003 -0.208887 -0.206184 -0.197430 -0.165784 -0.092839 -0.045240 -0.036568 -0.027273 -0.006421 -0.002947 0.017847 0.033962 0.039948 0.043530 0.071370 0.083724 0.085821 0.088056 0.091240 0.098018 0.106210 0.107260 0.113106 0.125661 0.129248 0.139670 0.143495 0.147211 0.149055 0.151577 0.161614 0.161958 0.164617 0.165285 0.168938 0.173168 0.183108 0.186424 0.192976 0.197673 0.202066 0.208475 0.214287 0.217995 0.223803 0.227926 0.236134 0.237766 0.245027 0.252349 0.262902 0.268174 0.270691 0.276437 0.278944 0.282924 0.288114 0.290700 0.294128 0.301014 0.305629 0.310906 0.323355 0.324772 0.325587 0.331736 0.336579 0.344697 0.348885 0.355783 0.357483 0.364185 0.365763 0.371711 0.373256 0.383423 0.387401 0.389528 0.390126 0.398298 0.401765 0.406921 0.410794 0.417212 0.419695 0.422318 0.429192 0.432692 0.441892 0.449393 0.455568 0.463911 0.470165 0.481379 0.492070 0.495324 0.498482 0.501856 0.504271 0.508350 0.515276 0.527446 0.539133 0.547273 0.560132 0.573429 0.576628 0.586898 0.605447 0.615374 0.621635 0.641819 0.651871 0.666052 0.678501 0.688152 0.694249 0.705791 0.713784 0.729640 0.734208 0.759504 0.765220 0.767129 0.781371 0.783801 0.798654 0.804142 0.818811 0.828389 0.833681 0.843948 0.856542 0.862297 0.886865 0.896023 0.901959 0.910183 0.924613 0.952425 0.967575 0.973776 0.979085 0.992476 1.001173 1.008242 1.020431 1.023906 1.032641 1.038553 1.045967 1.061604 1.066803 1.083900 1.088445 1.117012 1.125568 1.132645 1.137411 1.148221 1.156003 1.178667 1.202930 1.225817 1.246453 1.254811 1.260540 1.276647 1.291450 1.324356 1.367728 1.382848 1.431674 1.445787 1.481647 1.514661 1.536091 1.675739 1.787006 5.883787 5.918003 5.920473 8.820318 22.254757 22.415187 22.435540 22.504784 22.507693 22.513758 22.559384 22.566147 22.580817 22.611820 22.637115 22.642744 22.659059 22.692566 22.708445 22.730222 22.758708 22.784920 22.795455 31.433858 31.523915 31.596281 41.549784 41.552665 217.722621 137.016895 29.116594 29.117732 22.046108 22.046139 22.045276 15.958909 15.956274 15.955284 15.956185 15.958342 15.958698 15.953664 15.953354 15.952861 15.953266 15.956504 15.957459 15.954225 15.953916 15.954471 15.953093 15.953786 15.957930 15.952961 21.398090 20.479165 20.497403 20.497562 2.537523 2.488621 1.783593 1.832130 2.138440 1.950861 1.727190 1.816272 1.743537 1.659335 1.656404 1.603000 1.888524 1.665764 1.748380 1.572091 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0.36363 1.15974 0.83025 0.88211 0.78385 1.00341 0.96630 0.95728 0.16100 0.01929 0.28912 1.15916 0.83128 0.82803 0.72439 1.02257 1.11333 0.99920 0.28163 0.43116 0.22800 1.17438 0.81382 0.76159 0.33859 0.86837 0.90813 0.78827 -0.03057 -0.05862 0.12891 1.17430 0.81418 0.72127 0.65016 0.85217 0.91814 0.88687 0.06478 0.23372 0.13965 1.17433 0.81422 0.73051 0.65339 0.89711 0.77259 0.95947 0.10777 0.06744 0.20307 1.17428 0.81381 0.74472 0.46933 0.89468 0.89859 0.83374 -0.15763 -0.08873 0.12407 1.17427 0.81427 0.72365 0.61735 0.84108 0.93147 0.89056 0.04317 0.20996 0.11070 1.17427 0.81385 0.74538 0.45504 0.87576 0.89871 0.85367 -0.05247 -0.06417 0.07186 1.17436 0.81380 0.76394 0.40378 0.85366 0.91364 0.81899 0.18895 -0.00341 0.18728 1.17438 0.81378 0.76446 0.41287 0.89225 0.86786 0.81692 0.01664 0.13790 0.18206 1.17427 0.81420 0.72645 0.64381 0.88089 0.92618 0.86966 0.12011 0.22167 0.12533 1.17426 0.81401 0.73893 0.57326 0.90604 0.89940 0.84451 0.13491 0.15738 0.25271 1.17436 0.81399 0.75201 0.54561 0.89941 0.88826 0.83269 0.05337 0.10904 0.21819 1.17440 0.81396 0.75469 0.56177 0.90282 0.90399 0.79965 0.09783 0.10285 0.20886 1.17436 0.81396 0.75215 0.54674 0.89046 0.89663 0.83663 0.17235 0.01289 0.20657 1.17445 0.81392 0.77232 0.34558 0.78104 0.91236 0.83611 0.02488 -0.07342 0.12651 1.17433 0.81407 0.74739 0.55766 0.88718 0.92837 0.81763 0.05908 0.15624 0.21519 1.17435 0.81406 0.74786 0.55347 0.88455 0.91412 0.82411 0.05045 0.18987 0.14529 1.17451 0.81394 0.74887 0.67922 0.76796 0.91084 0.85250 0.01871 -0.00259 0.14213 1.17462 0.81410 0.79326 0.24407 0.81059 0.74807 0.89466 0.07326 0.12049 0.09578 1.17435 0.81431 0.74831 0.68726 0.96485 0.71568 0.95398 0.21965 0.06836 0.18980 0.51186 0.27246 0.51293 0.29139 0.51606 0.26768 0.51222 0.23967 0.51280 0.26886 0.50846 0.24034 0.50074 0.19903 0.50765 0.25994 0.51352 0.28226 0.51549 0.27688 0.52055 0.23110 0.51199 0.22264 0.50803 0.20367 0.51524 0.23788 0.51233 0.23453 0.49343 0.19373 0.48755 0.17625 0.51174 0.26447 0.51188 0.26490 0.51307 0.24347 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O N 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 H H H H -0.063999 -0.273198 -0.258130 -0.418523 -0.052345 -0.618739 0.307138 -0.455250 -0.379907 0.293145 -0.356492 0.228117 -0.114978 -0.079130 -0.502579 -0.495404 -0.286930 -0.320815 -0.302719 0.286261 -0.357149 -0.298145 -0.106096 0.231105 -0.536539 0.215679 0.195680 0.216260 0.248106 0.218344 0.251197 0.300226 0.232413 0.204222 0.207635 0.248349 0.265364 0.288297 0.246876 0.253146 0.312844 0.336198 0.223789 0.223217 0.243460 0.00000 -3.17095275e+00 -9.96249963e-01 -1.92098758e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.0598 -2.5322 -4.8827 9.7577 -146.7889 -134.4665 -161.6745 7.7552 7.1634 -17.4662 0.8544 13.1768 -14.0312 7.7552 7.1634 -17.4662 -447.9300 -236.1089 -40.7696 -55.4154 -95.4553 -47.2698 -23.8320 -45.5278 -41.3249 27.0330 -9324.4692 -4951.1451 -1054.7157 -553.4564 -307.6054 -95.1625 -251.9452 -143.9830 -127.5555 -2860.3369 -1973.4598 -1207.3884 -237.9091 18.3073 -72.4634 0 -1509.3502178 6.892E-9 9.812E-6 0.6352155,9.7966175,-10.4318331,5.765818,5.325819,-12.9856731 C01 [X(C19H20Cl1N3O2)] -3.1709528 -0.99625 -1.9209876 @ -0.000006440 -0.000009139 0.000000388 -0.000003952 0.000002799 0.000003462 0.000014187 0.000017996 0.000005560 0.000002597 0.000003764 0.000047869 0.000000525 0.000000275 0.000001807 0.000012864 0.000023269 0.000011691 -0.000007690 0.000012767 -0.000011981 -0.000002804 0.000011250 0.000011625 0.000009384 -0.000015767 -0.000009054 -0.000010697 -0.000018020 -0.000009099 0.000023841 -0.000013553 0.000003217 0.000001515 -0.000001669 0.000002591 -0.000002995 -0.000002104 -0.000001474 0.000002502 -0.000006299 0.000001131 -0.000002210 0.000008154 0.000001628 0.000014337 0.000015161 0.000003847 0.000003683 -0.000004337 0.000001867 -0.000004245 0.000005947 -0.000005414 -0.000007031 -0.000003012 -0.000002743 0.000000552 -0.000013187 -0.000003948 -0.000010723 -0.000000460 -0.000008011 0.000003146 -0.000005273 0.000004346 0.000004972 0.000004562 0.000001549 -0.000037947 -0.000047213 -0.000011190 0.000001831 0.000007597 -0.000008942 0.000004705 0.000000917 -0.000000617 -0.000000608 0.000002479 0.000004258 0.000005044 0.000006716 0.000003735 0.000001756 -0.000005667 -0.000002258 0.000005829 -0.000001389 -0.000012095 -0.000018442 0.000014192 0.000003713 0.000000527 0.000007081 -0.000009159 0.000003572 0.000004894 0.000006461 0.000004620 0.000004073 0.000001081 -0.000000206 -0.000004578 -0.000008252 -0.000000292 -0.000001670 -0.000001208 -0.000002512 -0.000002575 -0.000002915 0.000000233 -0.000005294 -0.000001012 -0.000004749 -0.000001000 -0.000002603 0.000001312 -0.000002969 0.000001497 0.000009000 0.000008002 -0.000000851 -0.000000519 0.000000188 0.000001909 -0.000004062 -0.000001158 -0.000003811 -0.000002540 0.000001118 -0.000003502 -0.000001870 0.000003131 -0.000005093 337.67519999999973 AuxInfo=1/0/N:25,11,8,15,22,21,17,18,9,19,16,23,20,12,10,13,14,24,7,1,6,4,5,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,24.1/rA:45ClOO1NN2NC3CCC3CC3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;;s4s8;s7;s8;s7;s5s10;s5s12;s11;s10;s12;s13;s14;s2s16;s18s20;s17;s1s19s22;s3s6s15;s2;s8;s8;s9;s9;s11;s11;s4;s15;s15;s16;s17;s18;s19;s21;s22;s6;s6;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000154979 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H20ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 337.67519999999973 0 1 AuxInfo=1/0/N:25,11,8,15,22,21,17,18,9,19,16,23,20,12,10,13,14,24,7,1,6,4,5,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,24.1/rA:45ClOO1NN2NC3CCC3CC3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;;s4s8;s7;s8;s7;s5s10;s5s12;s11;s10;s12;s13;s14;s2s16;s18s20;s17;s1s19s22;s3s6s15;s2;s8;s8;s9;s9;s11;s11;s4;s15;s15;s16;s17;s18;s19;s21;s22;s6;s6;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25890.inp" -scrdir="/scratch/" chk=000154979-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 000154979 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 35 16 16 14 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 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000182 0.000052 0.072274 0.025727 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.628486e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2152.8232721981 298 692 298 94 94 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:25,11,8,15,22,21,17,18,9,19,16,23,20,12,10,13,14,24,7,1,6,4,5,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,24.1/rA:45ClOO1NN2NC3CCC3CC3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;;s4s8;s7;s8;s7;s5s10;s5s12;s11;s10;s12;s13;s14;s2s16;s18s20;s17;s1s19s22;s3s6s15;s2;s8;s8;s9;s9;s11;s11;s4;s15;s15;s16;s17;s18;s19;s21;s22;s6;s6;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.536201 0.000000 10.686695 7.372197 0.000000 7.004238 5.081123 5.872398 0.000000 5.170251 5.628441 8.292501 4.303593 0.000000 12.356148 6.793894 2.318026 6.520141 9.270212 0.000000 6.110426 4.908922 6.472654 1.390650 2.914357 7.281797 0.000000 8.563913 6.338682 4.374108 2.484619 6.539698 4.993288 3.740734 0.000000 7.106924 6.332608 5.368151 1.477078 5.371704 6.268445 2.587335 1.546255 0.000000 6.881566 3.711198 6.762275 2.438804 2.498450 7.308163 1.449902 4.647673 3.807561 0.000000 8.989835 5.925028 2.941889 3.121086 6.523360 3.708609 4.058741 1.544179 2.587436 4.643820 0.000000 4.672641 6.168360 7.228825 2.493791 2.502482 8.355368 1.438661 4.589206 3.181480 2.476997 4.982857 0.000000 6.419671 4.257212 7.706707 3.755388 1.373129 8.387404 2.492474 5.988193 5.032067 1.454487 5.885223 2.815237 0.000000 4.135539 6.406008 8.059598 3.793731 1.366709 9.236437 2.489142 5.937884 4.601003 2.811986 6.120781 1.464084 2.337039 0.000000 10.519973 6.395841 2.461044 4.481734 7.926758 2.475701 5.489202 2.565400 3.957236 5.904682 1.545352 6.502463 7.167935 7.620311 0.000000 8.309365 2.375608 6.520832 2.892694 3.766638 6.616758 2.534124 4.667184 4.256505 1.431012 4.506668 3.815237 2.480742 4.238576 5.477901 0.000000 4.094660 7.442732 7.605749 3.021577 3.766639 8.899067 2.544569 4.626966 3.101639 3.829637 5.298719 1.440768 4.245095 2.485534 6.820665 5.068710 0.000000 7.562119 3.751791 8.340585 4.922951 2.399570 8.781603 3.799028 7.044166 6.263565 2.484386 6.778606 4.250824 1.435922 3.641138 7.898179 2.824922 5.678214 0.000000 2.787117 7.816659 9.007354 4.996069 2.389680 10.391230 3.805865 6.970473 5.557552 4.254314 7.205508 2.507003 3.642032 1.442428 8.734879 5.679861 2.839205 4.788099 0.000000 9.177758 1.406716 7.264920 4.290837 4.223175 7.133134 3.808472 5.958018 5.645036 2.465290 5.625142 4.940469 2.852736 5.043163 6.414863 1.398537 6.284946 2.439164 6.437405 0.000000 8.849153 2.507042 8.164574 5.151262 3.689713 8.242222 4.317005 7.051731 6.532540 2.867861 6.690929 5.124899 2.471950 4.807583 7.596174 2.460069 6.550422 1.391380 6.064529 1.435399 0.000000 2.796727 8.642208 8.602150 4.411396 4.223972 10.077745 3.813801 5.881061 4.386021 4.950345 6.510434 2.478449 5.049069 2.862523 8.033726 6.283720 1.392348 6.437921 2.462183 7.408007 7.480887 0.000000 1.826613 8.781182 9.225184 5.214600 3.656622 10.740876 4.284166 6.924584 5.450465 5.095011 7.346154 2.846642 4.778889 2.444853 8.889649 6.515463 2.429684 6.037047 1.382762 7.447594 7.246037 1.429578 0.000000 11.118219 6.758913 1.265758 5.554311 8.398408 1.386925 6.326485 3.919548 5.134965 6.556375 2.551592 7.279745 7.650692 8.215409 1.536329 6.100028 7.709224 8.235721 9.293883 6.832752 7.897063 8.840049 9.544918 0.000000 11.565526 1.465186 8.412305 6.516198 6.481697 7.686473 6.230237 7.774103 7.782607 4.923677 7.267325 7.399913 5.156071 7.441400 7.631634 3.716237 8.733562 4.281339 8.795916 2.459797 2.891082 9.867324 9.869686 7.824284 0.000000 8.870177 7.429014 4.542321 3.417231 7.415567 5.292089 4.649130 1.108275 2.162649 5.676394 2.179020 5.298410 6.977118 6.682577 2.832703 5.769101 5.065358 8.088600 7.576562 7.065877 8.145757 6.192464 7.349982 4.168265 8.858654 0.000000 9.269723 5.984796 4.969345 2.686775 6.920968 5.091768 4.047596 1.112078 2.180017 4.787252 2.195784 5.081336 6.214007 6.430901 2.771780 4.554162 5.216359 7.162408 7.558718 5.785388 7.004664 6.534867 7.579854 4.257129 7.415587 1.772369 0.000000 7.059805 7.097384 6.293813 2.143916 5.913342 7.144607 3.194169 2.175885 1.110247 4.507791 3.520450 3.543977 5.684833 5.007098 4.736149 5.016333 3.088158 6.963752 5.816149 6.412527 7.283352 4.267715 5.502524 6.024170 8.554687 2.397748 2.554849 0.000000 6.436499 6.846658 5.147892 2.114324 5.148581 6.433975 2.732850 2.179919 1.105130 4.007882 2.766152 2.935207 5.027004 4.257040 4.237869 4.683069 2.710548 6.322838 5.047133 6.032590 6.757092 3.837175 4.858519 5.181614 8.254930 2.562440 3.092203 1.788942 0.000000 8.809766 4.902350 3.261020 2.778358 5.763411 3.823349 3.483902 2.191282 2.801097 3.781510 1.107565 4.564462 4.996188 5.557802 2.181474 3.525047 5.173078 5.775906 6.756678 4.570442 5.622797 6.426269 7.097403 2.867996 6.227702 3.099915 2.603473 3.852560 3.009931 0.000000 8.562681 6.645014 2.553602 3.591401 6.525036 4.007466 4.312031 2.186502 2.872117 4.996143 1.105873 4.970893 6.075692 6.027252 2.161412 5.095493 5.172503 7.036123 6.961781 6.203762 7.110969 6.235635 7.027336 2.669415 7.946916 2.500237 3.108624 3.802174 2.607870 1.771283 0.000000 7.957920 4.390563 5.856908 1.020844 4.811132 6.132410 2.050026 2.534003 2.106524 2.559042 3.090236 3.363627 3.999913 4.534563 4.210825 2.475959 4.004574 4.948248 5.829256 3.825875 4.900428 5.393980 6.152854 5.337926 5.850753 3.568495 2.342048 2.717067 2.937711 2.629872 3.826552 0.000000 10.841725 7.418467 2.879365 5.023110 8.696802 3.031893 6.139728 2.727175 4.211423 6.735541 2.176930 7.042904 8.025289 8.251948 1.109454 6.405876 7.150468 8.850204 9.280371 7.419933 8.608847 8.307885 9.281739 2.141319 8.679509 2.542584 2.960744 4.798155 4.474150 3.090578 2.563023 4.834136 0.000000 11.083535 5.877892 3.343491 4.582454 8.141586 2.565715 5.648390 2.888288 4.291918 5.912714 2.198498 6.818532 7.239063 7.941129 1.107730 5.255471 7.236142 7.856968 9.153689 6.098234 7.389550 8.528681 9.383575 2.193733 7.084403 3.303701 2.652276 5.005439 4.801975 2.505929 3.088420 4.073083 1.780903 0.000000 8.894560 2.508520 6.016806 2.630860 4.701942 5.895688 2.830787 3.957688 3.841691 2.222466 3.850956 4.251835 3.495911 4.963725 4.664567 1.095680 5.316176 3.918138 6.396048 2.123002 3.426176 6.633932 7.072352 5.427725 3.970804 5.059909 3.675745 4.594665 4.449954 2.944188 4.620898 1.896622 5.566567 4.314421 0.000000 4.928696 7.617672 7.362756 2.751084 4.678432 8.575070 2.808368 3.958984 2.448873 4.231828 4.880995 2.201297 4.937528 3.482241 6.335874 5.275566 1.091352 6.357746 3.928874 6.594214 7.068101 2.132181 3.410093 7.371875 8.986382 4.261878 4.515237 2.148920 2.229107 4.940997 4.833206 3.702087 6.536846 6.732712 5.300988 0.000000 7.504021 4.669647 9.171865 5.871212 2.568673 9.709097 4.650498 8.027932 7.170374 3.458198 7.743620 4.840745 2.160555 3.930423 8.891083 3.918516 6.219573 1.094089 4.820246 3.445696 2.172742 6.784255 6.160444 9.156071 4.964150 9.047493 8.200296 7.841789 7.135471 6.753584 7.914787 5.979536 9.841046 8.896539 5.012025 7.013665 0.000000 2.960858 8.194079 9.711336 5.932202 2.568854 11.096504 4.659524 7.951636 6.578833 4.846673 8.078872 3.482005 3.938382 2.173372 9.586198 6.227351 3.931391 4.831546 1.092558 6.790235 6.192413 3.466066 2.177475 10.044569 9.031096 8.593797 8.530374 6.885084 6.059728 7.553238 7.814164 6.705307 10.186815 9.997610 7.054029 5.020923 4.615200 0.000000 9.716742 2.788755 8.892285 6.223181 4.554848 8.826434 5.410760 8.051201 7.600723 3.961736 7.616050 6.186109 3.458520 5.764800 8.415103 3.452522 7.615916 2.155767 6.943816 2.206516 1.093895 8.501599 8.181760 8.612559 2.578396 9.151175 7.962384 8.358756 7.829590 6.526946 8.045146 5.917532 9.459457 8.154428 4.321889 8.155176 2.506375 6.951417 0.000000 2.910151 9.594694 9.087277 5.091155 5.314440 10.626920 4.709837 6.251305 4.807612 5.939182 7.008365 3.472455 6.123343 3.954991 8.484830 7.224052 2.168870 7.519491 3.441503 8.401420 8.537638 1.093384 2.192541 9.344045 10.858144 6.382674 6.923674 4.489010 4.250797 7.075939 6.689555 6.073924 8.625605 9.021180 7.480197 2.465083 7.872447 4.360094 9.568245 0.000000 12.806851 6.541048 3.239431 6.586437 9.539284 1.018136 7.433978 5.076982 6.417031 7.408472 3.983557 8.611568 8.560855 9.541991 2.648351 6.570957 9.180369 8.904391 10.765733 7.041877 8.248348 10.426675 11.133598 2.113637 7.412058 5.413899 4.950884 7.229279 6.747673 4.058307 4.516059 6.059206 3.181282 2.303299 5.748022 8.802964 9.877588 11.493114 8.802087 10.981788 0.000000 12.898904 7.313002 2.545787 7.346713 9.787279 1.020238 8.003038 5.906329 7.119380 7.952932 4.539737 9.029566 8.927129 9.814071 3.413049 7.270979 9.612427 9.236945 10.934845 7.671958 8.687686 10.741420 11.327119 2.076957 8.074830 6.189145 6.073462 8.033025 7.188507 4.591208 4.678665 6.997715 3.914800 3.582314 6.637850 9.353818 10.106603 11.580576 9.196983 11.309415 1.758700 0.000000 11.575245 2.135370 8.275030 6.906963 6.452948 7.665640 6.503986 8.131874 8.133389 5.153237 7.451491 7.586814 5.198273 7.493577 7.822739 4.083327 8.964909 4.198576 8.794414 2.786238 2.876297 10.035402 9.931360 7.817439 1.107212 9.211725 7.902885 8.989918 8.475353 6.376534 8.010683 6.343770 8.909461 7.385829 4.464080 9.302558 4.749229 8.942588 2.378654 11.057684 7.506703 7.931633 0.000000 11.588991 2.135535 9.384527 6.912020 6.489889 8.730492 6.512412 8.411609 8.268408 5.162860 8.047924 7.592339 5.218901 7.521508 8.517891 4.093276 8.936950 4.215664 8.826902 2.789197 2.879580 10.011890 9.939906 8.807391 1.107210 9.507605 8.024546 8.957941 8.762860 7.010044 8.731045 6.279733 9.543210 7.965229 4.484169 9.241381 4.770113 8.994581 2.370846 11.013631 8.443129 9.151358 1.810241 0.000000 12.509438 2.047341 8.551042 7.056158 7.485198 7.531311 6.955191 8.046626 8.239002 5.742945 7.520559 8.209696 6.136658 8.374854 7.673773 4.422693 9.489727 5.348686 9.758714 3.333606 3.964319 10.684087 10.780017 7.845114 1.099989 9.094656 7.584062 8.995912 8.787585 6.543292 8.278562 6.286210 8.695338 7.007977 4.432360 9.645535 6.060626 10.047299 3.672174 11.640936 7.138072 7.905929 1.803471 1.802806 0.000000 C19H20ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:25,11,8,15,22,21,17,18,9,19,16,23,20,12,10,13,14,24,7,1,6,4,5,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,24.1/rA:45ClOO1NN2NC3CCC3CC3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;;s4s8;s7;s8;s7;s5s10;s5s12;s11;s10;s12;s13;s14;s2s16;s18s20;s17;s1s19s22;s3s6s15;s2;s8;s8;s9;s9;s11;s11;s4;s15;s15;s16;s17;s18;s19;s21;s22;s6;s6;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2073985 0.1101766 0.0792815 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= 18915 NPrTT= 95850 LenC2= 15459 LenP2D= 47347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 3.58D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 276 276 276 276 276 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1508.92184668416 -1509.05246509611 -0.130618411941 -1509.08494754617 -0.032482450066 -1508.59133450067 0.493613045503 -1509.30949514641 -0.718160645736 -1509.32743747151 -0.017942325110 -1509.34438723945 -0.016949767939 -1509.35012720902 -0.005739969565 -1509.35034473216 -0.000217523143 -1509.35035548372 -0.000010751561 -1509.35023284409 0.000122639630 -1509.35024058588 -0.000007741788 -1509.35023585541 0.000004730470 -1509.35024175753 -0.000005902115 -1509.35024195068 -0.000000193157 -1509.35024196261 -0.000000011923 -1509.35024196348 -0.000000000875 -1509.35024196372 -0.000000000241 -1509.35024196372 -0.000000000002 -1509.35024196 19 1.502905935217e+03 -7.842932234416e+03 2.677852785037e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289120 IEndB= 289120 NGot= 939524096 MDV= 939340719 LenX= 939340719 LenY= 939251474 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523344 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.92D-14 1.00D-09 XBig12= 1.02D+03 2.26D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.92D-14 1.00D-09 XBig12= 2.69D+02 1.96D+00. 135 vectors produced by pass 2 Test12= 1.92D-14 1.00D-09 XBig12= 1.54D+00 1.43D-01. 135 vectors produced by pass 3 Test12= 1.92D-14 1.00D-09 XBig12= 1.50D-03 5.71D-03. 94 vectors produced by pass 4 Test12= 1.92D-14 1.00D-09 XBig12= 4.39D-07 4.55D-05. 15 vectors produced by pass 5 Test12= 1.92D-14 1.00D-09 XBig12= 5.06D-11 4.87D-07. 2 vectors produced by pass 6 Test12= 1.92D-14 1.00D-09 XBig12= 8.43D-15 9.67D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 651 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 278.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 371.717 85.026 299.144 -36.157 37.759 164.022 703.370 169.362 615.492 -133.157 126.430 335.035 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6674.100S Fri Sep 1 00:54:08 2017 -100.69415 -18.79948 -18.73599 -14.03195 -14.02953 -13.97833 -10.01068 -9.97194 -9.96818 -9.96102 -9.95855 -9.95041 -9.94077 -9.93684 -9.92459 -9.92343 -9.91938 -9.91811 -9.91686 -9.91631 -9.91466 -9.91157 -9.90888 -9.90612 -9.90596 -9.17317 -6.99884 -6.98530 -6.98487 -0.97418 -0.94886 -0.87821 -0.85330 -0.83288 -0.79835 -0.77355 -0.75424 -0.74069 -0.71672 -0.69644 -0.68137 -0.67468 -0.66847 -0.63198 -0.61734 -0.59250 -0.56768 -0.55485 -0.54900 -0.54275 -0.53108 -0.50736 -0.49654 -0.49297 -0.47872 -0.45215 -0.44665 -0.43898 -0.43508 -0.42676 -0.42332 -0.41978 -0.41286 -0.40933 -0.39570 -0.39092 -0.38211 -0.38019 -0.37377 -0.37085 -0.36605 -0.36123 -0.34446 -0.34383 -0.34057 -0.33505 -0.32617 -0.32296 -0.31602 -0.31469 -0.30986 -0.30040 -0.29590 -0.28744 -0.27919 -0.26034 -0.25548 -0.23524 -0.22861 -0.22100 -0.20888 -0.20618 -0.19743 -0.16578 -0.09284 -0.04524 -0.03657 -0.02728 -0.00642 -0.00295 0.01785 0.03396 0.03994 0.04353 0.07137 0.08373 0.08582 0.08805 0.09124 0.09801 0.10621 0.10726 0.11309 0.12564 0.12926 0.13967 0.14347 0.14721 0.14905 0.15156 0.16162 0.16194 0.16462 0.16528 0.16893 0.17317 0.18310 0.18643 0.19298 0.19767 0.20206 0.20846 0.21427 0.21800 0.22381 0.22792 0.23614 0.23777 0.24502 0.25237 0.26287 0.26815 0.27069 0.27644 0.27896 0.28293 0.28812 0.29072 0.29412 0.30101 0.30564 0.31090 0.32336 0.32470 0.32558 0.33172 0.33656 0.34470 0.34886 0.35580 0.35746 0.36416 0.36577 0.37167 0.37324 0.38342 0.38740 0.38951 0.39013 0.39831 0.40174 0.40691 0.41078 0.41721 0.41971 0.42232 0.42920 0.43270 0.44190 0.44940 0.45557 0.46393 0.47017 0.48139 0.49208 0.49532 0.49848 0.50186 0.50427 0.50835 0.51528 0.52746 0.53913 0.54728 0.56014 0.57342 0.57664 0.58690 0.60543 0.61536 0.62163 0.64181 0.65183 0.66605 0.67850 0.68818 0.69425 0.70580 0.71379 0.72968 0.73421 0.75949 0.76520 0.76711 0.78137 0.78381 0.79864 0.80412 0.81882 0.82838 0.83367 0.84395 0.85655 0.86230 0.88688 0.89602 0.90195 0.91019 0.92460 0.95243 0.96759 0.97379 0.97910 0.99246 1.00116 1.00821 1.02046 1.02388 1.03263 1.03855 1.04597 1.06161 1.06680 1.08391 1.08845 1.11699 1.12558 1.13260 1.13742 1.14823 1.15601 1.17867 1.20293 1.22582 1.24645 1.25482 1.26055 1.27665 1.29146 1.32433 1.36769 1.38285 1.43167 1.44577 1.48163 1.51464 1.53610 1.67575 1.78701 5.88382 5.91797 5.92048 8.82032 22.25475 22.41519 22.43554 22.50478 22.50769 22.51376 22.55938 22.56615 22.58082 22.61182 22.63712 22.64274 22.65907 22.69256 22.70845 22.73022 22.75871 22.78492 22.79545 31.43385 31.52392 31.59628 41.54978 41.55266 217.72262 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O N 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 H H H H -0.064014 -0.273225 -0.258127 -0.418445 -0.052263 -0.618763 0.306873 -0.455206 -0.379807 0.293526 -0.356609 0.228240 -0.115156 -0.079228 -0.502532 -0.495486 -0.286916 -0.320824 -0.302852 0.286269 -0.357224 -0.298075 -0.106099 0.231097 -0.536531 0.215666 0.195680 0.216239 0.248084 0.218380 0.251215 0.300194 0.232413 0.204213 0.207687 0.248377 0.265358 0.288308 0.246904 0.253124 0.312858 0.336214 0.223802 0.223211 0.243449 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O O N N N C C C C C C C C C C C C C C C C C C C -0.064014 -0.273225 -0.258127 -0.118251 -0.052263 0.030309 0.306873 -0.043859 0.084516 0.293526 0.112986 0.228240 -0.115156 -0.079228 -0.065906 -0.287799 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