Gaussian 09 GINC-KIMIK2034 CBGUSER 000065919 EM64L-G09RevD.01 31-May-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 317.64249999999976 0 1 AuxInfo=1/0/N:18,19,21,22,17,15,10,9,16,12,13,8,23,20,11,14,1,7,6,5,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,11.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1/rA:41ClO1O1O1NNNCCCC3CC3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s8;s2s5s10;s5;s8;s3s6s12;s6;s6;s7s15;s13;s13;s4s7s16;s18;s19;s1s21s22;s8;s9;s9;s10;s10;s12;s12;s15;s15;s16;s16;s17;s17;s18;s19;s7;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24303.inp" -scrdir="/scratch/" chk=000065919.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000065919 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 35 16 16 16 14 14 14 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 34.9688527 15.9949146 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 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 12 12 12 13 13 15 15 15 16 16 16 17 17 18 18 19 19 21 21 22 22 23 11 14 20 9 11 12 14 15 16 17 20 39 9 10 13 24 25 26 11 27 28 14 29 30 18 19 17 31 32 20 33 34 35 36 21 37 22 38 23 40 23 41 1.7209 1.2218 1.2333 1.2326 1.4438 1.3905 1.4467 1.3974 1.4582 1.4621 1.4451 1.3751 1.0154 1.5311 1.5399 1.513 1.1004 1.0948 1.0959 1.51 1.0939 1.0956 1.5094 1.0929 1.0936 1.3919 1.392 1.512 1.0967 1.0943 1.5217 1.0936 1.096 1.0955 1.0941 1.3949 1.0857 1.3949 1.0859 1.395 1.0871 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 14 14 15 17 17 20 9 9 9 10 10 13 5 5 5 8 8 25 8 8 8 11 11 27 2 2 5 5 5 5 14 14 29 8 8 18 3 3 6 6 6 6 17 17 31 6 6 6 20 20 33 7 7 7 15 15 35 13 13 21 13 13 22 4 4 7 18 18 23 19 19 23 1 1 21 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 11 12 12 15 16 16 20 39 39 10 13 24 13 24 24 8 25 26 25 26 26 11 27 28 27 28 28 5 10 10 14 29 30 29 30 30 18 19 19 6 12 12 17 31 32 31 32 32 20 33 34 33 34 34 15 35 36 35 36 36 21 37 37 22 38 38 7 16 16 23 40 40 23 41 41 21 22 22 112.6935 121.5864 125.4498 119.5442 123.6013 116.3959 123.6649 118.0665 117.9581 102.1506 115.8323 108.0031 115.7642 107.6424 107.0045 103.5961 110.1652 107.8921 112.1303 113.022 109.7809 103.8357 111.8391 112.6221 110.1868 108.1597 109.9705 128.3344 124.7166 106.8981 106.1991 109.9908 108.3697 111.6116 109.4934 111.0138 119.7986 119.7922 120.4092 124.2982 119.4787 116.2219 109.2763 107.2085 111.123 111.1354 110.3221 107.7323 116.763 109.5762 106.8976 107.2803 107.7241 108.3386 110.68 107.1961 107.9785 111.1318 111.116 108.5939 119.7953 121.7758 118.4236 119.8008 121.7993 118.3944 122.3867 120.3401 117.2698 120.0054 119.2075 120.7869 119.9984 119.2116 120.7898 120.0078 120.0012 119.991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 11 11 11 12 12 12 9 9 12 12 9 9 9 11 11 11 15 15 16 16 14 14 14 16 16 16 14 14 14 15 15 15 20 20 20 39 39 39 17 17 39 39 10 10 10 13 13 13 24 24 24 9 9 9 13 13 13 24 24 24 9 9 10 10 24 24 8 8 27 27 28 28 5 5 29 29 30 30 8 8 19 19 8 8 18 18 6 6 6 31 31 31 32 32 32 6 6 33 33 34 34 13 13 37 37 13 13 38 38 18 18 40 40 19 19 41 41 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 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 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 8 25 26 8 25 26 2 10 2 10 14 29 30 14 29 30 3 12 3 12 17 31 32 17 31 32 20 33 34 20 33 34 15 35 36 15 35 36 4 16 4 16 5 25 26 5 25 26 5 25 26 11 27 28 11 27 28 11 27 28 18 19 18 19 18 19 2 5 2 5 2 5 3 6 3 6 3 6 21 37 21 37 22 38 22 38 7 35 36 7 35 36 7 35 36 4 7 4 7 4 7 23 40 23 40 23 41 23 41 1 22 1 22 1 21 1 21 -20.6316 -140.7443 99.4272 165.0314 44.9187 -74.9098 -176.9049 0.5675 -2.8277 174.6447 -94.4874 26.431 147.9563 91.9291 -147.1525 -25.6272 8.0564 -172.3381 179.9977 -0.3968 -134.5998 104.8558 -12.6256 52.8902 -67.6542 174.8644 162.9208 40.7502 -76.4455 -24.9046 -147.0752 95.7291 34.2088 -87.1364 156.0338 -152.3332 86.3216 -30.5081 174.9448 -5.7147 1.4802 -179.1793 31.106 149.8717 -85.3946 157.8489 -83.3853 41.3483 -82.2193 36.5465 161.2801 -30.9089 -149.697 85.8581 -157.6959 83.516 -40.9289 82.6836 -36.1046 -160.5494 30.3874 -149.5573 149.9465 -29.9982 -90.0854 89.9699 -162.7721 19.6399 -42.8553 139.5567 77.3804 -100.2076 0.0044 -179.6212 -119.8641 60.5103 116.8102 -62.8154 -179.9506 0.8946 -0.0062 -179.161 179.9503 -0.9202 0.006 179.1355 -55.8839 63.1077 -175.8468 62.2298 -178.7786 -57.7332 -178.3389 -59.3474 61.6981 179.0541 -0.3006 -57.5865 123.0588 58.8592 -120.4955 0.0004 -179.8221 179.1834 -0.6392 0.0001 179.8155 -179.1589 0.6565 179.981 0.0057 -0.1993 179.8253 -179.9813 -0.0059 0.2063 -179.8183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 15931 NPrTT= 80736 LenC2= 12615 LenP2D= 39546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.18D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00212 0.00378 0.00516 0.00649 0.00885 0.00943 0.01040 0.01182 0.01442 0.01486 0.01567 0.01804 0.02155 0.02156 0.02156 0.02160 0.02165 0.02175 0.02188 0.02200 0.02206 0.02845 0.03255 0.03506 0.03719 0.03886 0.04725 0.04806 0.05024 0.05103 0.05212 0.05396 0.05739 0.05787 0.06272 0.06379 0.06667 0.06799 0.08337 0.08383 0.08498 0.08660 0.09058 0.09156 0.09913 0.10151 0.10433 0.11121 0.12062 0.13137 0.14014 0.15920 0.15976 0.15997 0.16002 0.16005 0.19027 0.19927 0.20849 0.21837 0.22035 0.23314 0.23446 0.23781 0.24420 0.24691 0.24941 0.24999 0.25053 0.25146 0.25355 0.27520 0.27650 0.27978 0.29045 0.29597 0.30120 0.30481 0.30793 0.31744 0.33657 0.34079 0.34106 0.34173 0.34183 0.34209 0.34289 0.34336 0.34365 0.34375 0.34428 0.34497 0.34587 0.35021 0.35154 0.35243 0.35294 0.35306 0.35840 0.36709 0.38027 0.40339 0.42274 0.42625 0.43883 0.45075 0.45311 0.46395 0.46461 0.46778 0.46894 0.47739 0.51147 0.85916 0.91228 0.93602 RFO step: Lambda=-4.65736372D-08. 1 2 3 0.00171997 0.00000170 0.00000000 0.00000162 0.00000135 0.00000135 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 3.45020 2.38729 2.39970 2.39335 2.78653 2.63284 2.74073 2.62950 2.78982 2.78764 2.79391 2.60762 1.93479 2.95505 2.93383 2.88039 2.09615 2.08310 2.09844 2.89951 2.08146 2.09297 2.92452 2.09700 2.09624 2.68422 2.67992 2.90306 2.09406 2.08117 2.91570 2.08131 2.09767 2.09303 2.08883 2.66795 2.07144 2.67112 2.06921 2.66056 2.06716 2.65789 2.06698 1.98746 2.17198 2.12375 2.08698 2.18439 2.01175 2.19291 2.07957 2.00874 1.80496 1.99622 1.85333 2.03498 1.87099 1.89159 1.79315 1.92178 1.93623 1.95746 1.94163 1.91136 1.81753 1.99333 1.95382 1.91917 1.89412 1.88341 2.18018 2.23221 1.87051 1.95652 1.93939 1.84657 1.91472 1.92375 1.88045 2.10029 2.12164 2.06047 2.12645 2.12772 2.02895 1.90542 1.91452 1.87845 1.92242 1.93639 1.90609 2.00242 1.93817 1.94453 1.84868 1.85483 1.86711 1.91183 1.93383 1.90072 1.91339 1.91642 1.88745 2.12042 2.09381 2.06894 2.11860 2.09509 2.06949 2.14370 2.08621 2.05308 2.07120 2.10939 2.10259 2.07315 2.10772 2.10231 2.08040 2.08026 2.12252 -0.30983 -2.39789 1.76654 2.82865 0.74060 -1.37815 -3.12036 -0.00260 0.02425 -3.14119 -1.13203 1.01750 3.05372 2.00623 -2.12743 -0.09121 0.01240 -3.11762 3.14099 0.01097 -2.10306 2.07211 0.00016 1.05029 -1.05774 -3.12968 2.53627 0.44087 -1.63857 -0.61782 -2.71322 1.49053 0.45903 -1.65409 2.55517 -2.75327 1.41680 -0.65712 3.12528 -0.03789 0.05187 -3.11131 0.48145 2.54454 -1.59115 2.71257 -1.50752 0.63997 -1.48543 0.57767 2.72516 -0.49004 -2.58353 1.55282 -2.69676 1.49293 -0.65390 1.46394 -0.62956 -2.77639 0.67414 -2.51087 2.78214 -0.40288 -1.38943 1.70874 -2.84823 0.31813 -0.70536 2.46101 1.35108 -1.76574 -0.02285 3.10716 -2.18622 0.94379 2.02907 -1.12411 3.10331 -0.03285 0.00365 -3.13252 -3.10162 0.03594 -0.00249 3.13507 -0.92269 1.20275 -3.00921 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0.00000 0.00013 -0.00015 0.00001 0.00003 0.00000 0.00005 -0.00002 0.00010 -0.00012 -0.00002 0.00004 0.00002 -0.00006 0.00005 -0.00004 0.00000 -0.00001 -0.00003 0.00005 0.00005 -0.00002 -0.00003 0.00005 -0.00001 -0.00004 0.00006 0.00004 -0.00010 0.00028 0.00019 0.00034 -0.00101 -0.00110 -0.00094 -0.00030 -0.00034 0.00095 0.00091 -0.00015 0.00001 0.00011 -0.00153 -0.00137 -0.00126 0.00014 0.00003 -0.00027 -0.00038 -0.00064 -0.00073 -0.00064 -0.00027 -0.00036 -0.00027 0.00115 0.00137 0.00125 0.00076 0.00098 0.00086 -0.00089 -0.00105 -0.00105 0.00016 0.00000 0.00000 0.00097 0.00135 -0.00004 0.00034 -0.00011 0.00005 -0.00019 -0.00019 -0.00003 -0.00027 -0.00003 0.00013 -0.00011 -0.00005 -0.00002 -0.00005 -0.00008 -0.00005 -0.00008 -0.00012 -0.00008 -0.00012 -0.00113 -0.00122 -0.00116 -0.00125 -0.00121 -0.00130 0.00019 0.00023 0.00022 0.00026 0.00026 0.00030 -0.00088 -0.00077 -0.00091 -0.00080 -0.00096 -0.00085 -0.00006 -0.00009 0.00003 -0.00001 0.00007 0.00016 -0.00002 0.00008 0.00029 0.00041 0.00038 0.00049 0.00061 0.00058 0.00034 0.00046 0.00043 -0.00088 -0.00125 -0.00101 -0.00137 -0.00104 -0.00141 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00009 -0.00008 0.00003 0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00001 3.45003 2.38731 2.39964 2.39341 2.78647 2.63282 2.74066 2.62956 2.78973 2.78768 2.79389 2.60758 1.93480 2.95500 2.93389 2.88034 2.09615 2.08316 2.09847 2.89962 2.08145 2.09300 2.92468 2.09695 2.09627 2.68424 2.67997 2.90312 2.09408 2.08121 2.91571 2.08133 2.09766 2.09303 2.08886 2.66795 2.07145 2.67108 2.06923 2.66058 2.06717 2.65793 2.06700 1.98749 2.17187 2.12382 2.08692 2.18430 2.01189 2.19300 2.07960 2.00869 1.80495 1.99630 1.85329 2.03489 1.87094 1.89170 1.79322 1.92187 1.93627 1.95746 1.94164 1.91117 1.81749 1.99340 1.95375 1.91913 1.89417 1.88343 2.18012 2.23230 1.87048 1.95632 1.93939 1.84671 1.91494 1.92355 1.88047 2.10045 2.12157 2.06038 2.12643 2.12765 2.02905 1.90555 1.91463 1.87835 1.92237 1.93636 1.90600 2.00241 1.93817 1.94466 1.84853 1.85484 1.86714 1.91182 1.93388 1.90070 1.91349 1.91631 1.88743 2.12046 2.09384 2.06888 2.11865 2.09505 2.06948 2.14368 2.08618 2.05313 2.07125 2.10937 2.10256 2.07320 2.10771 2.10227 2.08046 2.08030 2.12242 -0.30956 -2.39770 1.76688 2.82765 0.73950 -1.37910 -3.12065 -0.00294 0.02519 -3.14028 -1.13217 1.01751 3.05383 2.00470 -2.12880 -0.09248 0.01254 -3.11760 3.14072 0.01059 -2.10369 2.07137 -0.00048 1.05002 -1.05810 -3.12995 2.53743 0.44224 -1.63732 -0.61706 -2.71224 1.49138 0.45814 -1.65513 2.55413 -2.75311 1.41680 -0.65712 3.12625 -0.03654 0.05183 -3.11097 0.48134 2.54459 -1.59134 2.71239 -1.50755 0.63970 -1.48546 0.57779 2.72504 -0.49009 -2.58355 1.55277 -2.69684 1.49288 -0.65398 1.46382 -0.62964 -2.77651 0.67301 -2.51209 2.78098 -0.40413 -1.39064 1.70744 -2.84805 0.31836 -0.70514 2.46127 1.35134 -1.76543 -0.02373 3.10639 -2.18713 0.94299 2.02811 -1.12495 3.10326 -0.03295 0.00368 -3.13253 -3.10155 0.03611 -0.00251 3.13515 -0.92240 1.20316 -3.00883 1.18098 -2.97664 -0.90545 -2.98970 -0.86414 1.20706 -3.07066 0.09140 -0.92647 2.23560 1.05537 -2.06575 -0.00254 3.14066 3.13374 -0.00625 0.00025 3.14154 -3.13746 0.00382 -3.14079 0.00016 -0.00080 3.14016 -3.14127 0.00096 0.00063 -3.14033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000011 0.009962 0.001720 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.064956e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 12 12 12 13 13 15 15 15 16 16 16 17 17 18 18 19 19 21 21 22 22 23 11 14 20 9 11 12 14 15 16 17 20 39 9 10 13 24 25 26 11 27 28 14 29 30 18 19 17 31 32 20 33 34 35 36 21 37 22 38 23 40 23 41 1.8258 1.2633 1.2699 1.2665 1.4746 1.3932 1.4503 1.3915 1.4763 1.4752 1.4785 1.3799 1.0238 1.5637 1.5525 1.5242 1.1092 1.1023 1.1104 1.5344 1.1015 1.1076 1.5476 1.1097 1.1093 1.4204 1.4182 1.5362 1.1081 1.1013 1.5429 1.1014 1.11 1.1076 1.1054 1.4118 1.0962 1.4135 1.095 1.4079 1.0939 1.4065 1.0938 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 11 14 14 15 17 17 20 9 9 9 10 10 13 5 5 5 8 8 25 8 8 8 11 11 27 2 2 5 5 5 5 14 14 29 8 8 18 3 3 6 6 6 6 17 17 31 6 6 6 20 20 33 7 7 7 15 15 35 13 13 21 13 13 22 4 4 7 18 18 23 19 19 23 1 1 21 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 11 12 12 15 16 16 20 39 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 11 11 11 12 12 12 9 9 12 12 9 9 9 11 11 11 15 15 16 16 14 14 14 16 16 16 14 14 14 15 15 15 20 20 20 39 39 39 17 17 39 39 10 10 10 13 13 13 24 24 24 9 9 9 13 13 13 24 24 24 9 9 10 10 24 24 8 8 27 27 28 28 5 5 29 29 30 30 8 8 19 19 8 8 18 18 6 6 6 31 31 31 32 32 32 6 6 33 33 34 34 13 13 37 37 13 13 38 38 18 18 40 40 19 19 41 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 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 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 8 25 26 8 25 26 2 10 2 10 14 29 30 14 29 30 3 12 3 12 17 31 32 17 31 32 20 33 34 20 33 34 15 35 36 15 35 36 4 16 4 16 5 25 26 5 25 26 5 25 26 11 27 28 11 27 28 11 27 28 18 19 18 19 18 19 2 5 2 5 2 5 3 6 3 6 3 6 21 37 21 37 22 38 22 38 7 35 36 7 35 36 7 35 36 4 7 4 7 4 7 23 40 23 40 23 41 23 41 1 22 1 22 1 21 1 -17.7522 -137.3889 101.2156 162.0699 42.4332 -78.9623 -178.7832 -0.1491 1.3891 -179.9768 -64.8603 58.2985 174.965 114.9486 -121.8927 -5.2261 0.7104 -178.6267 179.9657 0.6287 -120.4962 118.723 0.0093 60.177 -60.6038 -179.3175 145.3177 25.2602 -93.883 -35.3984 -155.4559 85.4009 26.3005 -94.7722 146.4006 -157.7506 81.1768 -37.6504 179.0654 -2.1712 2.9718 -178.2648 27.5849 145.7915 -91.1664 155.419 -86.3744 36.6677 -85.1088 33.0978 156.1399 -28.0771 -148.0255 88.9701 -154.513 85.5386 -37.4659 83.8773 -36.0711 -159.0755 38.6254 -143.8624 159.4047 -23.0832 -79.6085 97.9036 -163.1918 18.2276 -40.414 141.0054 77.4113 -101.1693 -1.3093 178.0273 -125.2612 54.0754 116.2569 -64.4066 177.8068 -1.8823 0.2089 -179.4802 -177.7097 2.0593 -0.1428 179.6263 -52.8663 68.9124 -172.4152 67.6375 -170.5838 -51.9113 -171.3165 -49.5377 69.1347 -175.8858 5.3085 -53.0252 128.1691 60.5274 -118.2783 -0.1439 179.9479 179.5495 -0.3586 0.0143 179.9961 -179.758 0.2237 -179.9557 0.0085 -0.0473 179.917 -179.9807 0.0551 0.0375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 317.64249999999976 AuxInfo=1/0/N:18,19,21,22,17,15,10,9,16,12,13,8,23,20,11,14,1,7,6,5,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,11.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1/rA:41ClO1O1O1NNNCCCC3CC3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s8;s2s5s10;s5;s8;s3s6s12;s6;s6;s7s15;s13;s13;s4s7s16;s18;s19;s1s21s22;s8;s9;s9;s10;s10;s12;s12;s15;s15;s16;s16;s17;s17;s18;s19;s7;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.221535 0.000000 9.630262 3.614388 0.000000 14.151651 7.286388 5.973739 0.000000 8.097474 2.352436 2.539636 6.585571 0.000000 11.285549 4.691644 2.327258 3.669856 3.658992 0.000000 14.072016 6.945726 4.925664 2.286053 6.370338 2.811321 0.000000 6.018069 3.569171 3.844738 8.826110 2.338415 5.644032 8.440939 0.000000 6.825488 3.544205 3.241083 7.514284 1.443801 4.552494 7.338762 1.531108 0.000000 6.829213 2.423744 4.136285 8.811996 2.331168 5.816303 8.484983 1.539889 2.389158 0.000000 8.162201 1.221827 3.191260 7.413273 1.390514 4.545807 7.103017 2.400739 2.359487 1.510023 0.000000 9.317871 2.995987 2.373097 5.143508 1.446712 2.468857 5.067594 3.719995 2.523026 3.740061 2.521904 0.000000 4.505023 4.909431 5.250147 10.092257 3.710000 7.003652 9.813555 1.513046 2.579244 2.585741 3.774942 5.037254 0.000000 10.024756 3.599086 1.233290 4.883747 2.364278 1.397431 4.174186 4.269554 3.283042 4.451984 3.262913 1.509443 5.665320 0.000000 12.108834 5.766075 2.827027 4.068452 4.827751 1.458232 2.432611 6.538395 5.588805 6.825325 5.644446 3.820406 7.877008 2.467568 0.000000 11.935840 5.290315 3.663506 2.393657 4.299698 1.462079 2.474637 6.481699 5.210203 6.565174 5.225904 2.876753 7.775194 2.520296 2.481897 0.000000 13.507322 6.422905 4.030227 3.615167 5.915991 2.422429 1.445114 7.785619 6.864325 7.865117 6.557683 4.812383 9.188474 3.599315 1.511958 2.880097 0.000000 4.000183 5.972659 5.749459 10.250945 4.342708 7.298980 10.078366 2.513943 2.955379 3.813450 4.773639 5.457890 1.391909 6.070720 8.129658 7.987981 9.531093 0.000000 4.000015 5.374603 6.303084 11.246729 4.713793 8.155827 10.950571 2.513948 3.804806 2.956481 4.408784 6.121387 1.392009 6.781191 9.034212 8.940103 10.283779 2.415899 0.000000 13.446787 6.501594 4.853081 1.232606 5.771795 2.541012 1.375119 7.960277 6.721905 7.988820 6.596801 4.361185 9.277977 3.841098 2.854472 1.521652 2.486454 9.488414 10.433841 0.000000 2.703472 7.220207 7.129366 11.538865 5.700070 8.666815 11.430583 3.796857 4.323244 4.950180 6.049370 6.812210 2.410935 7.458089 9.479927 9.316211 10.898709 1.394876 2.789641 10.814515 0.000000 2.703255 6.733942 7.583016 12.432028 5.987723 9.399909 12.206660 3.796979 4.943076 4.324734 5.765898 7.354637 2.411140 8.047102 10.266308 10.144543 11.562819 2.789836 1.394937 11.652960 2.416026 0.000000 1.720872 7.547852 7.940591 12.565273 6.402312 9.625911 12.424835 4.297197 5.151884 5.156169 6.467276 7.652428 2.784151 8.341264 10.465413 10.312466 11.841189 2.416199 2.416033 11.825318 1.395034 1.394880 0.000000 6.427252 3.849748 3.438302 8.949161 2.748409 5.521247 8.285085 1.100409 2.143982 2.146924 2.801932 4.005336 2.115193 4.156945 6.198780 6.561394 7.467773 2.992262 2.991400 7.977479 4.236723 4.236226 4.737825 0.000000 7.067688 4.333135 2.970825 7.320076 2.091166 4.245444 7.013821 2.192223 1.094806 3.328343 3.209715 2.726240 3.056090 3.090567 5.103122 5.000777 6.495951 3.068212 4.402200 6.476143 4.424886 5.435676 5.444959 2.373485 0.000000 6.568001 4.041286 4.172018 7.656269 2.063471 5.104920 7.796531 2.204058 1.095943 2.873266 2.922342 2.894834 2.769265 3.969146 6.263086 5.493118 7.501180 2.896360 3.934918 7.011987 4.118598 4.904977 4.979901 3.066150 1.792151 0.000000 7.069548 2.687900 4.495635 9.499429 3.186772 6.376988 8.974953 2.195735 3.323376 1.093936 2.148703 4.539736 3.059220 5.016604 7.249222 7.252427 8.225854 4.405471 3.070096 8.612373 5.438445 4.426562 5.447109 2.368559 4.128534 3.923800 0.000000 6.561362 2.850354 5.060727 9.218248 2.903946 6.507502 9.129837 2.206703 2.873903 1.095614 2.124096 4.226691 2.767012 5.195582 7.634794 7.071880 8.637875 3.937087 2.885111 8.505983 4.904273 4.107996 4.973999 3.064092 3.926832 2.953685 1.793250 0.000000 9.200583 3.953588 3.101016 4.977412 2.090104 2.783514 5.232558 4.079884 2.635152 4.349021 3.345598 1.092920 5.189396 2.165204 4.125928 2.838559 5.183193 5.345706 6.375775 4.345918 6.636262 7.491044 7.603419 4.478112 2.658238 2.684676 5.268798 4.697230 0.000000 10.006043 2.686717 3.061163 4.850904 2.070314 2.768167 4.968587 4.396462 3.353239 4.046190 2.643693 1.093621 5.729654 2.139190 4.176604 2.851608 4.862414 6.277216 6.675386 4.187403 7.604643 7.936594 8.344232 4.754424 3.749061 3.587008 4.789022 4.392028 1.802135 0.000000 12.168054 6.578082 3.431520 4.145059 5.315227 2.067716 2.725983 6.905572 5.855159 7.391480 6.305115 4.290260 8.130400 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7.203422 2.598690 3.247565 2.906383 3.919704 1.775217 0.000000 13.590344 5.910042 4.007890 4.023252 5.809337 2.714838 2.055349 7.703083 6.910716 7.582456 6.228996 4.801582 9.167182 3.654438 2.163403 3.236170 1.095469 9.663691 10.160711 2.948329 11.051914 11.489136 11.893479 7.387237 6.692809 7.585526 7.849511 8.348962 5.365882 4.677583 3.079146 2.501603 3.678045 4.190977 0.000000 14.210187 7.360906 4.745360 4.335155 6.839696 3.382144 2.064317 8.569498 7.707127 8.724291 7.476908 5.802211 9.945928 4.496530 2.162157 3.882355 1.094084 10.251801 11.046129 3.323712 11.601022 12.308696 12.561428 8.151561 7.249811 8.393635 9.023608 9.551839 6.150601 5.921698 2.504084 2.515568 4.680343 4.531300 1.778033 0.000000 4.840336 6.041479 5.293064 9.513306 4.088365 6.645657 9.368509 2.743487 2.646049 4.167695 4.819852 4.983997 2.169774 5.522821 7.438274 7.291870 8.876005 1.085750 3.410092 8.767086 2.136886 3.875229 3.389181 3.130579 2.432457 2.580553 4.877830 4.406725 4.725732 5.899323 7.399435 7.240111 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0.51348 0.22717 0.51687 0.23410 0.51746 0.25570 0.52165 0.23770 0.52065 0.22737 0.49331 0.17320 0.51664 0.23056 0.51643 0.22910 1.9976 3.1566 -2.1076 4.2891 -144.5474 -148.0749 -147.4737 7.3112 -23.5070 -1.3631 2.1513 -1.3763 -0.7750 7.3112 -23.5070 -1.3631 326.0868 21.7128 -19.0384 12.8775 -101.2383 -195.6356 33.9654 -18.2531 -12.4135 -29.6169 -17621.7581 -1457.0945 -762.0891 345.9434 -1151.7044 221.9939 27.1855 -64.3962 -35.6172 -3013.8419 -3211.6587 -354.8796 -152.7484 1.9657 43.3300 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 0 317.64249999999976 AuxInfo=1/0/N:18,19,21,22,17,15,10,9,16,12,13,8,23,20,11,14,1,7,6,5,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,11.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1/rA:41ClO1O1O1NNNCCCC3CC3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s8;s2s5s10;s5;s8;s3s6s12;s6;s6;s7s15;s13;s13;s4s7s16;s18;s19;s1s21s22;s8;s9;s9;s10;s10;s12;s12;s15;s15;s16;s16;s17;s17;s18;s19;s7;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.502616 0.000000 9.544030 4.328337 0.000000 14.511491 6.908754 5.970975 0.000000 8.275122 2.356234 2.777362 6.568157 0.000000 11.323497 4.946339 2.326574 3.702338 3.748616 0.000000 14.118500 6.845266 4.805083 2.324400 6.315499 2.805014 0.000000 6.178665 3.656115 3.947756 8.881764 2.374166 5.717110 8.375053 0.000000 6.982233 3.611803 3.089582 7.631164 1.474570 4.500050 7.254522 1.563744 0.000000 7.033275 2.516219 4.538917 8.730819 2.357474 5.989331 8.435339 1.552516 2.445857 0.000000 8.366602 1.263299 3.734507 7.253312 1.393238 4.756615 7.054000 2.434783 2.403821 1.534355 0.000000 9.540881 2.884975 2.466814 5.133292 1.450333 2.497221 4.985256 3.767826 2.587874 3.753980 2.483361 0.000000 4.655159 5.011957 5.217768 10.203792 3.737412 7.012101 9.743889 1.524238 2.595376 2.617723 3.813519 5.095506 0.000000 10.065269 3.946745 1.269868 4.876497 2.487451 1.391474 4.082742 4.338829 3.204806 4.661094 3.540804 1.547590 5.665407 0.000000 12.066000 6.180795 2.797559 4.121290 4.965461 1.476311 2.462761 6.646401 5.518866 7.087364 5.963329 3.873520 7.887276 2.478610 0.000000 12.156852 5.271074 3.700419 2.431254 4.372272 1.475154 2.501928 6.596340 5.289937 6.659919 5.289905 2.931052 7.877188 2.544826 2.492895 0.000000 13.389463 6.653404 3.891899 3.702246 5.929251 2.455437 1.478473 7.717654 6.709830 7.945672 6.703240 4.779015 9.062446 3.531069 1.536232 2.962115 0.000000 4.108433 6.123439 5.460515 10.532517 4.433403 7.229643 10.018430 2.555012 3.022991 3.903947 4.871565 5.600824 1.420431 5.974488 7.970071 8.138456 9.285900 0.000000 4.109772 5.516911 6.472221 11.311349 4.756046 8.252344 10.931417 2.568507 3.840315 3.011942 4.471319 6.181429 1.418151 6.887807 9.180120 9.055503 10.282325 2.433856 0.000000 13.660319 6.295947 4.806520 1.266506 5.753324 2.541859 1.379893 7.980929 6.753308 7.954064 6.519766 4.328098 9.318951 3.797042 2.874475 1.542921 2.543183 9.615058 10.477186 0.000000 2.797063 7.403572 6.829470 11.859322 5.803828 8.583439 11.377334 3.862269 4.400699 5.070598 6.171184 6.969840 2.471022 7.357985 9.285445 9.469268 10.635262 1.411820 2.825329 10.960239 0.000000 2.795793 6.906705 7.670695 12.564011 6.057239 9.469931 12.197613 3.871653 5.003615 4.414771 5.858435 7.449971 2.469237 8.124951 10.353176 10.276714 11.524562 2.822792 1.413498 11.732205 2.456890 0.000000 1.825766 7.718377 7.801976 12.792910 6.475578 9.594112 12.378177 4.352992 5.206347 5.252618 6.563976 7.768101 2.829394 8.306324 10.378544 10.439970 11.662024 2.425442 2.427074 11.929292 1.407906 1.406493 0.000000 6.586419 3.941088 3.562932 8.975377 2.788201 5.620776 8.187144 1.109232 2.154725 2.158515 2.843691 4.031240 2.149406 4.239576 6.356660 6.684467 7.366999 2.976758 3.124568 7.975609 4.258009 4.363708 4.797049 0.000000 7.237766 4.368742 2.481475 7.507178 2.123021 4.098282 6.884408 2.227213 1.102330 3.368528 3.237252 2.797184 3.097559 2.862416 4.891017 5.088602 6.192992 3.134233 4.474091 6.523257 4.501579 5.528187 5.516693 2.364935 0.000000 6.650303 4.176936 3.970257 7.889796 2.139565 5.025256 7.778989 2.221923 1.110446 2.971098 3.023780 3.045743 2.725579 3.876608 6.118900 5.600928 7.373633 2.927817 3.881764 7.123839 4.148545 4.876060 4.962663 3.065930 1.807193 0.000000 7.318089 2.776748 5.034419 9.338506 3.221219 6.611204 8.908361 2.241878 3.393839 1.101463 2.172859 4.533311 3.141914 5.289347 7.618253 7.347914 8.348575 4.507873 3.219110 8.538599 5.579997 4.592249 5.590973 2.418756 4.178099 4.028144 0.000000 6.751110 2.954261 5.439468 9.184789 2.948779 6.683532 9.133282 2.218608 2.956066 1.107554 2.158885 4.285676 2.776085 5.409883 7.881285 7.185185 8.766967 4.057466 2.841888 8.516816 5.050110 4.128539 5.055934 3.078339 4.004279 3.088344 1.786131 0.000000 9.614439 3.663191 3.205816 4.951708 2.120053 2.748869 5.170850 4.295957 2.903828 4.374227 3.231130 1.109687 5.427737 2.187360 4.155688 2.795990 5.163390 5.764045 6.534278 4.297826 7.055839 7.704982 7.910183 4.737662 3.105969 2.964624 5.285723 4.693603 0.000000 10.297552 2.362018 3.163867 4.767938 2.051855 2.828976 4.814690 4.379605 3.448691 3.979352 2.489037 1.109283 5.778068 2.193711 4.228684 2.937185 4.803310 6.460919 6.713021 4.100849 7.827634 8.040253 8.507604 4.627627 3.805774 3.905586 4.615840 4.462691 1.792242 0.000000 12.346934 7.029143 3.545724 4.201292 5.604755 2.123685 2.782132 7.252613 6.001559 7.811322 6.730232 4.479298 8.380965 3.193826 1.108127 2.765673 2.181880 8.300629 9.725771 3.083791 9.550703 10.824499 10.725273 7.033043 5.298910 6.456464 8.431594 8.541143 4.513244 4.942943 0.000000 11.503158 6.187459 2.279417 5.189523 4.863633 2.092145 3.422047 6.207359 5.231913 6.793032 5.839543 4.041993 7.399639 2.501755 1.101306 3.410612 2.186907 7.441553 8.699537 3.929888 8.735929 9.840173 9.834988 5.769665 4.482422 5.948880 7.249839 7.673451 4.486143 4.525338 1.801094 0.000000 11.957250 4.509313 3.966392 2.651339 3.949408 2.134528 3.223672 6.294656 5.062119 6.128527 4.683216 2.528067 7.607285 2.715703 3.404383 1.101383 3.762663 8.022747 8.678749 2.127434 9.360985 9.935590 10.219117 6.494973 5.094498 5.328180 6.812813 6.559138 2.397645 2.215357 3.821049 4.196203 0.000000 12.115826 5.947996 4.236220 2.708505 4.766569 2.145680 3.175558 6.918939 5.480541 7.108171 5.827929 3.374326 8.065525 3.116514 2.988619 1.110039 3.688336 8.174192 9.282886 2.138385 9.434898 10.420290 10.467323 7.109953 5.237964 5.597871 7.905974 7.536172 2.878094 3.589953 2.855736 3.902918 1.777414 0.000000 13.268043 6.147698 3.740296 4.227361 5.722559 2.777244 2.139076 7.423884 6.600176 7.530609 6.301194 4.712357 8.831762 3.519424 2.174836 3.433465 1.107583 9.193777 9.972543 3.111800 10.568889 11.260170 11.507279 6.990688 6.163656 7.379014 7.803722 8.407517 5.308323 4.601018 3.091253 2.460251 3.985660 4.348277 0.000000 14.068470 7.697995 4.638804 4.397086 6.901316 3.411704 2.113434 8.556846 7.570479 8.884906 7.705526 5.798492 9.853113 4.459853 2.175411 3.927822 1.105363 9.987360 11.102678 3.358262 11.301676 12.308377 12.377341 8.130338 6.951276 8.244177 9.260197 9.741719 6.155643 5.887585 2.466579 2.586094 4.805605 4.500795 1.791932 0.000000 4.958913 6.169788 4.793504 9.865465 4.183167 6.498500 9.280836 2.762435 2.714233 4.246548 4.909628 5.146366 2.185092 5.327984 7.144100 7.448278 8.523889 1.096157 3.433345 8.914764 2.161863 3.918820 3.413161 3.047557 2.479878 2.657634 4.946863 4.548032 5.249463 6.113876 7.390072 6.612169 7.455267 7.424004 8.523136 9.173898 0.000000 4.958533 5.046792 6.677067 11.303495 4.776340 8.399967 10.971049 2.786555 4.171590 2.649487 4.175935 6.223401 2.182849 7.029202 9.389663 9.147998 10.370737 3.433088 1.094976 10.510410 3.920174 2.162742 3.413250 3.304001 4.937767 4.321430 2.586562 2.387626 6.670840 6.583175 10.028083 8.947061 8.671120 9.472568 9.968515 11.236209 4.349771 0.000000 15.133873 7.636707 5.775071 2.504907 7.275279 3.826929 1.023847 9.347590 8.256603 9.349068 7.941960 5.945758 10.735888 5.084881 3.390716 3.414873 2.169987 11.033091 11.904294 2.037315 12.395407 13.185287 13.388045 9.138898 7.899871 8.784734 9.778139 10.044967 6.127622 5.683598 3.618050 4.287854 4.038032 4.016100 2.684568 2.421995 10.299616 11.909989 0.000000 2.926577 8.282388 7.269731 12.247061 6.505069 8.956933 11.735526 4.738996 5.048762 6.039338 7.030462 7.547127 3.463276 7.817203 9.559048 9.850781 10.971968 2.184984 3.919207 11.338334 1.093892 3.445476 2.177316 5.068802 4.970059 4.729947 6.595049 6.046853 7.543068 8.480424 9.711751 8.997550 9.838196 9.722315 10.993414 11.570633 2.496773 5.014014 12.755629 0.000000 2.924692 7.484594 8.626493 13.432013 6.901267 10.417474 13.111588 4.752278 5.959375 5.046744 6.539890 8.318537 3.460827 9.061132 11.333672 11.190503 12.459059 3.916578 2.185408 12.630517 3.445500 1.093799 2.175794 5.225152 6.550398 5.829260 5.071812 4.647868 8.592905 8.824889 11.841057 10.827120 10.788516 11.362969 12.146395 13.262964 5.012569 2.496773 14.086554 4.344878 0.000000 0.6711979 0.0708033 0.0672970 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= 248 248 248 248 248 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15931 NPrTT= 80736 LenC2= 12558 LenP2D= 39215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 7.15D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 247 248 248 248 249 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1468.64125476508 -1468.38475555492 0.256499210160 -1468.97503802017 -0.590282465250 -1469.01432501791 -0.039286997741 -1469.10751738166 -0.093192363746 -1469.12373039067 -0.016213009014 -1469.12653385016 -0.002803459494 -1469.12673074128 -0.000196891117 -1469.12676450679 -0.000033765505 -1469.12664592328 0.000118583509 -1469.12664451609 0.000001407183 -1469.12664661870 -0.000002102604 -1469.12664669237 -0.000000073673 -1469.12664673108 -0.000000038714 -1469.12664673621 -0.000000005123 -1469.12664673654 -0.000000000333 -1469.12664673665 -0.000000000109 -1469.12664673662 0.000000000025 -1469.12664674 18 1.464603325947e+03 -7.330725048996e+03 2.455437532057e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.85914475e-01 1.24191463e+00 -8.29186522e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.043981035 0.015480368 0.005050337 0.041294893 -0.042452276 0.008457482 -0.010370590 -0.001472103 -0.045850947 0.021367657 0.009975673 0.042042246 0.002522516 -0.012210210 0.016045501 -0.012101537 -0.012820814 -0.011275829 0.001793597 0.007408907 0.007876061 -0.009079695 -0.003478577 -0.000049916 0.001520166 0.011375613 -0.002905805 -0.007156864 0.004438608 -0.011806185 -0.022043588 0.033653239 -0.003608519 -0.013383426 -0.013417114 -0.001997271 0.029001565 -0.009358255 0.002146743 0.033208063 0.010193749 0.021566116 -0.001370580 0.002980233 -0.003349452 -0.012225684 0.003180401 -0.002844760 0.005588949 -0.006595409 -0.007954103 -0.004556579 0.009259418 0.000236011 -0.009230866 -0.004726224 -0.001474706 -0.008213155 -0.007129344 -0.031177757 -0.000611231 0.014082112 0.001231933 -0.009124923 -0.010017780 -0.001448322 0.028333508 -0.009843935 -0.002896169 0.005002989 -0.000264273 -0.004647738 0.000820390 0.007123569 -0.002551185 -0.009152008 0.007528402 0.006233914 -0.001073466 -0.006546716 0.000438949 -0.005552070 -0.002053656 0.004602363 0.001695516 0.004880932 0.007422344 0.003533265 -0.004262455 0.007968840 0.005424399 0.008934832 -0.004504189 -0.006412477 -0.003708284 0.000028700 0.000566878 -0.002667863 0.006345059 0.003235896 0.007867814 0.011320630 -0.005900894 -0.008450063 -0.008071695 0.001022770 0.001413718 -0.007602170 0.005714667 0.002553796 0.000543755 0.003045235 -0.005081294 0.000136774 0.006020346 0.000997697 0.005212178 -0.003429257 0.004992590 0.000912945 -0.005743337 -0.001765028 0.000197836 0.045850947 0.012971484 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1469.15660033200 -1469.15662555751 -0.000025225504 -1469.15662546607 0.000000091440 -1469.15662564919 -0.000000183128 -1469.15662570981 -0.000000060615 -1469.15662571637 -0.000000006562 -1469.15662571695 -0.000000000580 -1469.15662571693 0.000000000017 -1469.15662571695 -0.000000000012 -1469.15662572 9 1.463070682722e+03 -7.272746879626e+03 2.427314011717e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.705133 -18.750903 -18.746635 -18.735817 -14.057920 -14.047957 -14.038834 -10.021563 -10.019136 -9.999816 -9.972170 -9.968521 -9.967397 -9.959499 -9.959349 -9.944418 -9.932704 -9.930898 -9.927424 -9.926886 -9.923866 -9.923271 -9.913975 -9.184151 -7.009883 -6.996199 -6.995867 -0.969663 -0.961932 -0.949727 -0.891043 -0.873898 -0.855716 -0.815277 -0.775842 -0.747738 -0.725867 -0.697111 -0.696746 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22.459044 22.491760 22.510509 22.550781 22.558259 22.565960 22.596396 22.600567 22.615140 22.638462 22.686780 22.699782 22.766652 31.440434 31.488332 31.504243 41.538029 41.546772 41.564400 217.704456 137.016898 29.117612 29.117723 29.117610 22.046223 22.045887 22.045543 15.957932 15.958181 15.956934 15.956540 15.956506 15.958745 15.957391 15.956290 15.957822 15.955364 15.957135 15.954589 15.954587 15.954547 15.954534 15.955158 21.398083 20.479107 20.497514 20.497536 2.321789 2.458360 2.424385 2.084212 2.119067 2.133669 1.828461 2.026676 1.758530 1.631031 1.601273 1.794410 1.756630 1.569931 1.788140 1.655445 1.586994 1.494805 1.715208 1.401444 1.395849 1.503522 1.225220 1.470687 1.199476 1.318614 1.334148 1.288128 1.342620 1.405420 1.397982 1.463403 1.347163 1.398273 1.239279 1.237393 1.596516 1.461625 1.424591 1.653017 1.967040 1.405807 1.609097 2.010742 1.652497 1.577211 1.510262 1.620659 1.704984 1.449512 1.515070 1.728748 2.377470 1.140969 2.031821 2.179826 2.204365 1.660365 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2.702731 2.527158 2.697800 2.698469 2.730061 2.822129 2.699426 2.791595 2.766727 2.705276 2.764778 2.794475 2.888926 2.770905 2.889540 2.763329 2.881251 2.952883 2.966631 2.957570 3.042354 2.927121 2.713471 2.774513 3.018169 3.013282 2.857872 2.789586 2.720801 2.847173 3.567602 2.656388 2.733943 2.704894 2.718113 2.615026 2.871690 2.849567 2.770802 2.971877 2.866365 3.338564 2.869073 3.114201 3.009732 3.845841 3.634598 3.194253 5.125626 5.144114 5.174994 16.519307 16.515305 16.580766 34.859141 57.407688 57.407601 57.406061 57.404923 57.408503 57.411383 57.396910 57.397516 57.393650 57.390918 57.395488 57.397070 57.391786 57.396548 57.384853 57.380905 80.075220 80.071900 80.073386 105.845639 105.844496 105.843317 561.917348 1.463070682722D+03 PT6985.100S 2017-05-31T04:27:04.000+02:00 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 Cl O O O N N N 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 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5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74383 1.22402 0.97457 1.01043 1.08748 0.92816 1.78481 1.80025 1.80249 0.22870 0.22751 0.22790 0.69503 0.89146 0.91383 0.62273 0.91408 0.98242 1.13251 0.85920 0.97289 0.85494 1.20014 1.13286 1.04728 0.36274 0.31186 0.38012 1.13251 0.85920 0.97022 0.86813 1.21455 1.08315 1.08164 0.39927 0.40199 0.27010 1.13253 0.85918 0.97348 0.86128 1.20473 1.04576 1.12419 0.36294 0.38185 0.31595 1.15918 0.83108 0.82110 0.68286 0.94879 0.96301 1.17386 0.09464 0.07032 0.41059 1.15919 0.83110 0.81842 0.69179 0.97899 1.14322 0.95931 0.12048 0.36090 0.08772 1.15917 0.83120 0.82656 0.68919 0.98784 1.17110 0.95268 0.20465 0.46639 0.05739 1.17428 0.81403 0.72085 0.61286 0.86579 0.85034 0.91944 0.03490 0.05576 0.18517 1.17432 0.81421 0.73263 0.65440 0.81920 0.87719 0.93707 0.06742 0.11567 0.19361 1.17423 0.81414 0.72153 0.67516 0.87471 0.90036 0.91572 0.14508 0.14165 0.20278 1.17458 0.81402 0.79077 0.24514 0.89804 0.83517 0.73925 0.10793 0.07550 0.16210 1.17421 0.81421 0.72607 0.68125 0.80316 0.96489 0.90745 0.09536 0.17477 0.14218 1.17440 0.81394 0.75503 0.42107 0.90385 0.90948 0.76650 -0.13805 -0.22992 0.18489 1.17457 0.81416 0.79151 0.23531 0.83219 0.76047 0.87929 0.04291 0.15299 0.05525 1.17427 0.81425 0.73217 0.63768 0.89213 0.89872 0.86151 0.08977 0.15113 0.12927 1.17427 0.81420 0.73498 0.65802 0.85662 0.97005 0.83632 0.07722 0.22511 0.10812 1.17432 0.81430 0.73426 0.62450 0.87031 0.94439 0.82169 0.10118 0.19061 0.08824 1.17437 0.81404 0.75084 0.56394 0.92599 0.92007 0.77049 0.10600 0.08778 0.24594 1.17438 0.81402 0.75109 0.56921 0.90814 0.93862 0.76833 0.00531 0.20734 0.24824 1.17454 0.81417 0.79177 0.22142 0.89196 0.74160 0.84762 0.13511 0.17139 0.03582 1.17438 0.81406 0.75201 0.53065 0.90242 0.94101 0.77375 -0.04286 0.15952 0.22787 1.17438 0.81406 0.75210 0.53007 0.93909 0.90387 0.77389 0.12817 -0.01811 0.22752 1.17451 0.81399 0.75077 0.64824 0.77487 0.92402 0.83268 -0.04132 -0.01519 0.24261 0.51068 0.21154 0.51264 0.23143 0.51315 0.25699 0.51008 0.23749 0.50688 0.24847 0.50987 0.24280 0.49923 0.21676 0.51207 0.24913 0.50359 0.21999 0.51009 0.20986 0.50676 0.23145 0.51165 0.24157 0.51236 0.25980 0.51646 0.24901 0.51722 0.23283 0.48934 0.17753 0.51173 0.23318 0.51161 0.23252 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 Cl O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.059724 -0.254545 -0.280768 -0.261889 -0.155429 -0.151119 -0.346177 -0.233439 -0.385707 -0.565374 0.157507 -0.483555 0.438818 0.261366 -0.380877 -0.454909 -0.363803 -0.359461 -0.384678 0.174601 -0.232821 -0.225039 -0.105181 0.277781 0.255935 0.229856 0.252430 0.244655 0.247321 0.284008 0.238801 0.276420 0.280050 0.261787 0.246773 0.227843 0.234526 0.249946 0.333124 0.255085 0.255860 0.00000 7.74159032e-01 1.34154504e+00 -1.03377687e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9677 3.4099 -2.6276 4.7332 -153.3603 -146.5953 -147.8495 17.0327 -26.8464 2.9219 -4.0919 2.6731 1.4188 17.0327 -26.8464 2.9219 300.2503 23.9872 -9.5539 27.4027 -61.3321 -186.7584 42.2838 -5.5941 -19.5097 3.7311 -18688.9475 -1549.4835 -803.8246 839.6787 -1512.1612 342.2816 222.1836 -206.1379 174.7848 -3001.0725 -3226.4806 -379.6654 -13.7642 -26.2629 125.9509 0 -1469.1566257 6.641E-9 2.207E-5 -3.0422608,1.9873941,1.0548668,12.6633853,-19.9596414,2.1723726 C01 [X(C16H18Cl1N3O3)] 0.774159 1.341545 -1.0337769 @ 0.000027957 -0.000007717 -0.000014747 0.000020742 -0.000012672 0.000025040 0.000021678 -0.000007152 0.000047973 0.000031244 0.000003104 0.000051479 0.000000949 0.000020751 0.000017894 0.000036282 0.000036922 -0.000012978 -0.000025503 -0.000015160 0.000019749 -0.000039791 0.000025997 -0.000001593 0.000047503 -0.000057665 -0.000010791 -0.000016406 0.000003634 -0.000006160 -0.000006133 0.000017654 -0.000027849 -0.000064409 -0.000021165 0.000043719 0.000058910 -0.000009454 0.000002147 -0.000004696 -0.000007568 -0.000083958 -0.000026699 -0.000002712 0.000040008 -0.000034615 0.000002997 0.000007052 0.000020135 -0.000025183 -0.000004336 -0.000027398 0.000004607 -0.000006763 -0.000039547 0.000010694 -0.000009617 -0.000014492 0.000011172 -0.000063995 0.000025581 -0.000006584 -0.000010619 0.000029030 -0.000013839 -0.000004546 -0.000051709 0.000027703 -0.000006106 0.000011595 -0.000008902 -0.000000617 -0.000000878 0.000017920 -0.000000658 -0.000006359 0.000020155 0.000001498 0.000001627 -0.000000549 0.000009783 -0.000006715 0.000005505 0.000008205 -0.000002826 0.000002824 -0.000000697 0.000001385 0.000006506 0.000000434 0.000007720 -0.000006653 -0.000009542 -0.000006892 -0.000011357 -0.000003811 0.000012324 0.000003462 0.000002907 0.000002515 -0.000003342 0.000004577 0.000008875 -0.000006590 0.000000903 0.000003303 0.000002980 0.000005430 0.000003672 0.000003556 -0.000007356 0.000002810 0.000000280 0.000002821 0.000004953 -0.000011610 0.000011984 -0.000001265 0.000003678 -0.000012445 -0.000004460 0.000003773 -0.000004418 317.64249999999976 AuxInfo=1/0/N:18,19,21,22,17,15,10,9,16,12,13,8,23,20,11,14,1,7,6,5,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,11.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1/rA:41ClO1O1O1NNNCCCC3CC3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s8;s2s5s10;s5;s8;s3s6s12;s6;s6;s7s15;s13;s13;s4s7s16;s18;s19;s1s21s22;s8;s9;s9;s10;s10;s12;s12;s15;s15;s16;s16;s17;s17;s18;s19;s7;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000065919 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H18ClN3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 317.64249999999976 0 1 AuxInfo=1/0/N:18,19,21,22,17,15,10,9,16,12,13,8,23,20,11,14,1,7,6,5,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,11.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1/rA:41ClO1O1O1NNNCCCC3CC3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s8;s2s5s10;s5;s8;s3s6s12;s6;s6;s7s15;s13;s13;s4s7s16;s18;s19;s1s21s22;s8;s9;s9;s10;s10;s12;s12;s15;s15;s16;s16;s17;s17;s18;s19;s7;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1545.inp" -scrdir="/scratch/" chk=000065919-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 000065919 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 35 16 16 16 14 14 14 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 34.9688527 15.9949146 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 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000308 0.000064 0.090534 0.025315 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.131805e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1913.2055257353 274 636 274 88 88 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 41 41 41 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 0 317.64249999999976 AuxInfo=1/0/N:18,19,21,22,17,15,10,9,16,12,13,8,23,20,11,14,1,7,6,5,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,11.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1/rA:41ClO1O1O1NNNCCCC3CC3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s8;s2s5s10;s5;s8;s3s6s12;s6;s6;s7s15;s13;s13;s4s7s16;s18;s19;s1s21s22;s8;s9;s9;s10;s10;s12;s12;s15;s15;s16;s16;s17;s17;s18;s19;s7;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.502616 0.000000 9.544030 4.328337 0.000000 14.511492 6.908754 5.970975 0.000000 8.275123 2.356235 2.777363 6.568157 0.000000 11.323497 4.946340 2.326574 3.702338 3.748616 0.000000 14.118500 6.845266 4.805083 2.324399 6.315499 2.805014 0.000000 6.178664 3.656116 3.947757 8.881765 2.374167 5.717111 8.375053 0.000000 6.982233 3.611803 3.089583 7.631164 1.474570 4.500050 7.254522 1.563744 0.000000 7.033276 2.516219 4.538918 8.730819 2.357474 5.989331 8.435339 1.552516 2.445856 0.000000 8.366602 1.263299 3.734507 7.253312 1.393238 4.756615 7.054000 2.434783 2.403820 1.534355 0.000000 9.540881 2.884975 2.466815 5.133293 1.450332 2.497222 4.985256 3.767826 2.587874 3.753979 2.483361 0.000000 4.655159 5.011958 5.217769 10.203793 3.737412 7.012101 9.743890 1.524238 2.595377 2.617723 3.813519 5.095506 0.000000 10.065269 3.946745 1.269869 4.876497 2.487451 1.391474 4.082743 4.338829 3.204806 4.661094 3.540804 1.547590 5.665408 0.000000 12.066000 6.180795 2.797559 4.121289 4.965461 1.476311 2.462760 6.646402 5.518867 7.087364 5.963329 3.873521 7.887277 2.478611 0.000000 12.156852 5.271074 3.700419 2.431254 4.372272 1.475154 2.501929 6.596341 5.289937 6.659919 5.289904 2.931052 7.877188 2.544826 2.492896 0.000000 13.389463 6.653404 3.891899 3.702246 5.929251 2.455437 1.478473 7.717654 6.709830 7.945672 6.703240 4.779016 9.062446 3.531069 1.536231 2.962115 0.000000 4.108433 6.123440 5.460515 10.532517 4.433404 7.229643 10.018430 2.555012 3.022992 3.903947 4.871565 5.600823 1.420431 5.974487 7.970071 8.138456 9.285899 0.000000 4.109772 5.516911 6.472221 11.311349 4.756046 8.252345 10.931417 2.568507 3.840315 3.011943 4.471319 6.181429 1.418150 6.887807 9.180121 9.055503 10.282325 2.433856 0.000000 13.660319 6.295947 4.806520 1.266506 5.753324 2.541859 1.379893 7.980929 6.753308 7.954064 6.519767 4.328099 9.318952 3.797042 2.874475 1.542921 2.543183 9.615058 10.477186 0.000000 2.797064 7.403572 6.829470 11.859322 5.803828 8.583438 11.377334 3.862269 4.400699 5.070598 6.171183 6.969840 2.471022 7.357984 9.285445 9.469268 10.635261 1.411820 2.825328 10.960238 0.000000 2.795792 6.906706 7.670695 12.564012 6.057240 9.469932 12.197614 3.871653 5.003616 4.414772 5.858435 7.449971 2.469237 8.124951 10.353177 10.276714 11.524562 2.822793 1.413498 11.732206 2.456889 0.000000 1.825766 7.718378 7.801976 12.792911 6.475579 9.594113 12.378177 4.352991 5.206348 5.252618 6.563976 7.768101 2.829394 8.306324 10.378545 10.439970 11.662024 2.425442 2.427073 11.929293 1.407906 1.406492 0.000000 6.586419 3.941089 3.562933 8.975378 2.788202 5.620776 8.187145 1.109233 2.154725 2.158515 2.843692 4.031240 2.149406 4.239576 6.356661 6.684467 7.366999 2.976758 3.124568 7.975610 4.258008 4.363708 4.797049 0.000000 7.237766 4.368742 2.481475 7.507179 2.123021 4.098282 6.884408 2.227213 1.102331 3.368528 3.237251 2.797184 3.097559 2.862416 4.891018 5.088602 6.192992 3.134233 4.474091 6.523257 4.501578 5.528187 5.516693 2.364934 0.000000 6.650304 4.176936 3.970256 7.889796 2.139564 5.025255 7.778989 2.221923 1.110445 2.971097 3.023779 3.045742 2.725579 3.876607 6.118900 5.600927 7.373632 2.927818 3.881764 7.123839 4.148545 4.876060 4.962663 3.065930 1.807193 0.000000 7.318090 2.776748 5.034419 9.338506 3.221219 6.611204 8.908361 2.241878 3.393838 1.101463 2.172859 4.533310 3.141914 5.289347 7.618253 7.347914 8.348574 4.507874 3.219111 8.538599 5.579997 4.592249 5.590974 2.418756 4.178099 4.028143 0.000000 6.751110 2.954261 5.439469 9.184790 2.948780 6.683533 9.133283 2.218609 2.956066 1.107555 2.158885 4.285676 2.776086 5.409883 7.881286 7.185186 8.766967 4.057467 2.841888 8.516816 5.050110 4.128540 5.055934 3.078340 4.004280 3.088344 1.786131 0.000000 9.614439 3.663191 3.205816 4.951709 2.120052 2.748870 5.170850 4.295957 2.903828 4.374226 3.231129 1.109687 5.427737 2.187360 4.155689 2.795990 5.163390 5.764045 6.534278 4.297826 7.055839 7.704982 7.910183 4.737662 3.105969 2.964624 5.285723 4.693604 0.000000 10.297552 2.362018 3.163867 4.767938 2.051855 2.828977 4.814691 4.379605 3.448690 3.979352 2.489037 1.109283 5.778068 2.193711 4.228685 2.937185 4.803310 6.460919 6.713021 4.100850 7.827634 8.040253 8.507604 4.627628 3.805774 3.905585 4.615840 4.462691 1.792241 0.000000 12.346935 7.029143 3.545725 4.201292 5.604756 2.123685 2.782132 7.252614 6.001560 7.811323 6.730232 4.479299 8.380966 3.193826 1.108127 2.765673 2.181880 8.300629 9.725772 3.083791 9.550703 10.824500 10.725274 7.033044 5.298911 6.456464 8.431595 8.541144 4.513245 4.942944 0.000000 11.503158 6.187459 2.279417 5.189522 4.863633 2.092145 3.422047 6.207359 5.231914 6.793032 5.839543 4.041994 7.399640 2.501756 1.101305 3.410612 2.186906 7.441553 8.699538 3.929888 8.735929 9.840173 9.834989 5.769665 4.482422 5.948880 7.249839 7.673452 4.486143 4.525339 1.801094 0.000000 11.957250 4.509313 3.966393 2.651340 3.949407 2.134528 3.223672 6.294656 5.062119 6.128527 4.683216 2.528067 7.607285 2.715703 3.404383 1.101384 3.762663 8.022748 8.678750 2.127434 9.360985 9.935591 10.219117 6.494973 5.094499 5.328180 6.812812 6.559139 2.397646 2.215357 3.821050 4.196204 0.000000 12.115826 5.947995 4.236220 2.708505 4.766568 2.145680 3.175558 6.918939 5.480540 7.108170 5.827929 3.374326 8.065525 3.116513 2.988620 1.110038 3.688335 8.174192 9.282886 2.138385 9.434897 10.420290 10.467323 7.109953 5.237964 5.597870 7.905973 7.536172 2.878094 3.589953 2.855737 3.902918 1.777414 0.000000 13.268043 6.147698 3.740296 4.227362 5.722559 2.777244 2.139076 7.423884 6.600176 7.530609 6.301194 4.712357 8.831762 3.519424 2.174835 3.433466 1.107583 9.193776 9.972543 3.111800 10.568889 11.260170 11.507279 6.990688 6.163656 7.379014 7.803722 8.407518 5.308323 4.601019 3.091253 2.460250 3.985661 4.348278 0.000000 14.068470 7.697995 4.638804 4.397086 6.901315 3.411704 2.113434 8.556847 7.570479 8.884906 7.705526 5.798492 9.853113 4.459853 2.175411 3.927822 1.105363 9.987360 11.102678 3.358262 11.301675 12.308378 12.377341 8.130338 6.951276 8.244177 9.260197 9.741720 6.155643 5.887586 2.466579 2.586093 4.805605 4.500795 1.791931 0.000000 4.958913 6.169788 4.793504 9.865465 4.183167 6.498500 9.280836 2.762435 2.714233 4.246548 4.909628 5.146365 2.185092 5.327983 7.144100 7.448277 8.523888 1.096156 3.433346 8.914764 2.161863 3.918820 3.413162 3.047556 2.479878 2.657634 4.946863 4.548032 5.249463 6.113875 7.390072 6.612169 7.455267 7.424003 8.523135 9.173897 0.000000 4.958533 5.046793 6.677067 11.303495 4.776340 8.399967 10.971048 2.786554 4.171590 2.649487 4.175935 6.223400 2.182849 7.029201 9.389663 9.147997 10.370736 3.433088 1.094976 10.510409 3.920173 2.162743 3.413250 3.304001 4.937766 4.321429 2.586563 2.387625 6.670840 6.583174 10.028083 8.947061 8.671119 9.472568 9.968514 11.236208 4.349771 0.000000 15.133873 7.636706 5.775071 2.504907 7.275278 3.826929 1.023846 9.347590 8.256602 9.349067 7.941960 5.945758 10.735888 5.084881 3.390715 3.414873 2.169986 11.033090 11.904294 2.037315 12.395406 13.185287 13.388045 9.138898 7.899871 8.784733 9.778138 10.044968 6.127622 5.683598 3.618050 4.287853 4.038032 4.016100 2.684568 2.421994 10.299616 11.909988 0.000000 2.926577 8.282388 7.269730 12.247061 6.505069 8.956933 11.735525 4.738996 5.048762 6.039338 7.030462 7.547126 3.463275 7.817202 9.559048 9.850780 10.971968 2.184984 3.919207 11.338334 1.093893 3.445476 2.177317 5.068802 4.970059 4.729947 6.595049 6.046853 7.543068 8.480424 9.711751 8.997550 9.838196 9.722314 10.993414 11.570633 2.496774 5.014014 12.755628 0.000000 2.924692 7.484595 8.626493 13.432014 6.901268 10.417474 13.111588 4.752277 5.959375 5.046744 6.539890 8.318536 3.460826 9.061131 11.333673 11.190503 12.459059 3.916578 2.185408 12.630517 3.445499 1.093799 2.175794 5.225151 6.550398 5.829260 5.071812 4.647868 8.592905 8.824889 11.841058 10.827120 10.788517 11.362969 12.146395 13.262964 5.012569 2.496773 14.086554 4.344878 0.000000 C16H18ClN3O3 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 0 317.64249999999976 AuxInfo=1/0/N:18,19,21,22,17,15,10,9,16,12,13,8,23,20,11,14,1,7,6,5,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,11.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1/rA:41ClO1O1O1NNNCCCC3CC3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s8;s2s5s10;s5;s8;s3s6s12;s6;s6;s7s15;s13;s13;s4s7s16;s18;s19;s1s21s22;s8;s9;s9;s10;s10;s12;s12;s15;s15;s16;s16;s17;s17;s18;s19;s7;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6711979 0.0708033 0.0672970 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= 15931 NPrTT= 80736 LenC2= 12558 LenP2D= 39215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 7.15D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 247 247 247 248 248 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1468.69528949206 -1468.31465798410 0.380631507956 -1469.01295479904 -0.698296814936 -1469.09833966029 -0.085384861247 -1469.13879102830 -0.040451368012 -1469.15380926648 -0.015018238181 -1469.15626676100 -0.002457494517 -1469.15644712182 -0.000180360819 -1469.15647288226 -0.000025760445 -1469.15647616321 -0.000003280953 -1469.15660764890 -0.000131485684 -1469.15660584812 0.000001800780 -1469.15660832413 -0.000002476011 -1469.15660828291 0.000000041220 -1469.15660835941 -0.000000076506 -1469.15660836096 -0.000000001543 -1469.15660836101 -0.000000000052 -1469.15660836107 -0.000000000061 -1469.15660836 18 1.463070896307e+03 -7.272747377146e+03 2.427314346743e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367550. IVT= 247600 IEndB= 247600 NGot= 939524096 MDV= 229554847 LenX= 229554847 LenY= 229479330 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= 37675 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720132235. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 3.88D+02 9.90D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 1.27D+02 2.08D+00. 123 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 5.36D-01 9.46D-02. 123 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 6.28D-04 2.90D-03. 93 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 1.14D-07 3.24D-05. 9 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 1.94D-11 3.19D-07. 3 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 3.67D-15 5.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 597 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.519 -8.145 185.560 -0.847 -3.753 142.273 442.823 -24.432 366.506 -14.920 -10.473 270.515 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3942.500S 2017-05-31T04:43:37.000+02:00 -100.70512 -18.75090 -18.74664 -18.73581 -14.05792 -14.04797 -14.03881 -10.02157 -10.01914 -9.99980 -9.97217 -9.96852 -9.96740 -9.95950 -9.95934 -9.94441 -9.93270 -9.93089 -9.92742 -9.92688 -9.92386 -9.92327 -9.91398 -9.18414 -7.00987 -6.99619 -6.99586 -0.96966 -0.96194 -0.94972 -0.89104 -0.87389 -0.85572 -0.81527 -0.77584 -0.74774 -0.72587 -0.69711 -0.69674 -0.68090 -0.66119 -0.64881 -0.61875 -0.57544 -0.57000 -0.55408 -0.53320 -0.53080 -0.50413 -0.48708 -0.47919 -0.47341 -0.45860 -0.45020 -0.44637 -0.44125 -0.42919 -0.42465 -0.42116 -0.41063 -0.39982 -0.39432 -0.38699 -0.38382 -0.38265 -0.37414 -0.37063 -0.36633 -0.35563 -0.34894 -0.34728 -0.34265 -0.33936 -0.33201 -0.32701 -0.32139 -0.31157 -0.30142 -0.28652 -0.27119 -0.24550 -0.24076 -0.23303 -0.22673 -0.22283 -0.21225 -0.20940 -0.20667 -0.05793 -0.05187 -0.04242 -0.03980 -0.02276 -0.01784 0.03687 0.05679 0.06559 0.06860 0.07257 0.07978 0.08137 0.08738 0.09186 0.09550 0.10217 0.11203 0.11507 0.11781 0.12483 0.12873 0.13254 0.13789 0.13888 0.14376 0.15310 0.15658 0.15850 0.16340 0.17507 0.18427 0.19103 0.19516 0.19808 0.20250 0.20499 0.21223 0.21672 0.22128 0.22635 0.23882 0.23947 0.25507 0.26144 0.26390 0.26682 0.27717 0.28325 0.29176 0.29579 0.30046 0.30529 0.30655 0.31574 0.32625 0.32820 0.33185 0.34008 0.34236 0.34626 0.35124 0.35450 0.36314 0.37027 0.37723 0.38429 0.39063 0.39764 0.39846 0.40468 0.41034 0.41201 0.41522 0.41972 0.42259 0.43556 0.44578 0.44956 0.45527 0.46136 0.47225 0.48520 0.48695 0.49742 0.50555 0.51718 0.52557 0.53239 0.53579 0.57091 0.57250 0.58660 0.60871 0.61744 0.61867 0.62575 0.64309 0.65021 0.66846 0.68653 0.68998 0.69840 0.71831 0.72700 0.74328 0.75900 0.77037 0.78646 0.79154 0.79838 0.81367 0.81616 0.82258 0.83391 0.84508 0.86397 0.86592 0.88143 0.88784 0.89703 0.90465 0.92603 0.93929 0.94683 0.95469 0.96058 0.98150 0.98312 1.00100 1.01925 1.02390 1.02991 1.04027 1.05749 1.07799 1.08818 1.10302 1.10620 1.13198 1.13469 1.14386 1.16239 1.21031 1.22158 1.23041 1.24454 1.30316 1.32247 1.33894 1.35358 1.39399 1.43122 1.45410 1.50637 1.54512 1.65899 1.67398 1.70960 5.87297 5.90455 5.90813 8.80305 22.28980 22.37899 22.41404 22.45905 22.49176 22.51051 22.55079 22.55826 22.56596 22.59640 22.60057 22.61514 22.63846 22.68678 22.69979 22.76666 31.44042 31.48833 31.50427 41.53803 41.54677 41.56441 217.70447 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 Cl O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.059691 -0.254668 -0.280733 -0.261872 -0.155480 -0.150771 -0.346099 -0.233291 -0.385878 -0.565533 0.157808 -0.483237 0.438988 0.260989 -0.380730 -0.455085 -0.363987 -0.359467 -0.384810 0.174526 -0.232828 -0.225065 -0.105252 0.277720 0.255940 0.229886 0.252445 0.244665 0.247242 0.283909 0.238787 0.276398 0.280040 0.261806 0.246826 0.227884 0.234520 0.249977 0.333128 0.255098 0.255895 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 Cl O O O N N N C C C C C C C C C C C C C C C C -0.059691 -0.254668 -0.280733 -0.261872 -0.155480 -0.150771 -0.012971 0.044429 0.099947 -0.068424 0.157808 0.047914 0.438988 0.260989 0.134455 0.086761 0.110723 -0.124947 -0.134833 0.174526 0.022270 0.030830 -0.105252 0.00000 -7.11327847e-01 -1.67547253e+00 -3.93755234e-01 2.98518829e+02 -8.14458756e+00 1.85559679e+02 -8.46595739e-01 -3.75264454e+00 1.42272734e+02 -8.0156 -4.1716 0.0004 0.0012 0.0017 2.8270 12.5481 19.9915 23.9974 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.3768 19.9094 23.8407 36.2655 48.6450 65.3733 76.6862 94.9903 119.2307 130.8904 147.9569 173.4396 193.0119 232.9487 247.0832 270.2970 287.2936 305.2199 327.6567 351.9809 375.3626 400.0245 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