Gaussian 09 GINC-KIMIK2032 CBGUSER 000224870 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 298.2334999999998 0 1 AuxInfo=1/0/N:22,23,24,13,14,15,12,16,17,21,19,18,5,7,9,6,11,20,8,10,4,2,3,1/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:45ON2NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;;s4s5s7;;s2s9;s3;s6;s9s12;s7;s7;s11s14;s11s15;s9;s10;s1s18;s19s20;s3;s3;s1;s5;s5;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s22;s22;s23;s23;s23;s4;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28614.inp" -scrdir="/scratch/" chk=000224870.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000224870 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 3 3 4 4 5 5 5 5 6 7 7 7 9 9 9 10 11 11 12 12 13 14 14 15 15 16 17 18 18 19 19 20 21 22 22 22 23 23 23 24 24 24 20 24 6 10 11 22 23 8 42 6 8 25 26 12 8 14 15 10 13 18 19 16 17 13 27 28 16 29 17 30 31 32 20 33 21 34 21 35 36 37 38 39 40 41 43 44 45 1.3767 1.4483 1.334 1.389 1.4212 1.4886 1.4885 1.2904 1.0168 1.5038 1.5158 1.1167 1.1157 1.4393 1.4865 1.4042 1.4038 1.4228 1.4322 1.4267 1.4399 1.4165 1.4167 1.3698 1.0888 1.0894 1.3903 1.0929 1.3906 1.091 1.0877 1.087 1.3765 1.0837 1.3654 1.0924 1.4381 1.0893 1.1023 1.1015 1.1049 1.1046 1.1014 1.1025 1.0979 1.0937 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 6 11 11 22 8 6 6 6 8 8 25 2 2 5 8 8 14 4 4 5 10 10 13 2 2 9 3 3 16 6 6 13 9 9 12 7 7 16 7 7 17 11 11 14 11 11 15 9 9 20 10 10 21 1 1 18 19 19 20 3 3 3 36 36 37 3 3 3 39 39 40 1 1 1 43 43 44 1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 10 22 23 23 42 8 25 26 25 26 26 5 12 12 14 15 15 5 7 7 13 18 18 9 19 19 16 17 17 13 27 27 12 28 28 16 29 29 17 30 30 14 31 31 15 32 32 20 33 33 21 34 34 18 21 21 20 35 35 36 37 38 37 38 38 39 40 41 40 41 41 43 44 45 44 45 45 117.7439 118.4317 116.9118 116.9576 111.755 119.1191 112.7472 109.3457 110.8933 110.2097 108.74 104.5931 117.5104 122.7271 119.7553 121.1694 120.036 118.7942 117.1095 125.8438 117.0372 117.6166 119.7061 122.6773 122.243 117.9181 119.8389 120.6031 120.6272 118.4925 119.1792 118.8535 121.9671 119.8023 118.9435 121.2541 120.9073 119.7541 119.3362 121.0339 119.8416 119.1206 120.4504 120.4969 119.0521 120.3129 120.4757 119.2079 118.546 118.9117 122.5422 120.096 118.043 121.861 126.3558 111.064 122.5801 119.2328 122.5982 118.1688 109.5319 113.6339 109.5802 108.5719 106.8096 108.4818 109.6018 113.637 109.4888 108.5666 106.7902 108.5238 101.7871 110.3 110.3034 111.0561 111.0116 111.9438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 20 20 20 10 10 6 6 22 22 23 23 11 11 11 23 23 23 11 11 11 22 22 22 42 42 8 8 25 25 26 26 6 6 25 25 26 26 2 2 5 5 14 14 15 15 8 8 15 15 8 8 14 14 13 13 18 18 10 10 18 18 10 10 13 13 2 2 9 9 3 3 17 17 3 3 16 16 6 6 27 27 7 7 29 29 7 7 30 30 9 9 33 33 10 10 34 34 1 1 18 18 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 24 24 24 6 6 10 10 11 11 11 11 22 22 22 22 22 22 23 23 23 23 23 23 8 8 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 8 8 8 8 14 14 14 14 15 15 15 15 10 10 10 10 13 13 13 13 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 13 13 13 13 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 18 21 43 44 45 5 12 9 19 16 17 16 17 36 37 38 36 37 38 39 40 41 39 40 41 5 7 2 12 2 12 2 12 4 7 4 7 4 7 13 27 13 27 4 5 4 5 16 29 16 29 17 30 17 30 2 19 2 19 12 28 12 28 20 33 20 33 21 34 21 34 14 31 14 31 15 32 15 32 9 28 9 28 11 31 11 31 11 32 11 32 1 21 1 21 20 35 20 35 19 35 19 35 -0.8226 179.2435 -179.6236 62.4383 -61.7352 178.9636 -0.0542 0.1355 -179.8617 24.8767 -161.2623 161.302 -24.8369 -173.1024 65.2889 -56.2391 48.3132 -73.2955 165.1765 56.2174 -65.4379 173.0448 -165.2188 73.126 -48.3914 177.4528 -1.3913 119.3888 -61.563 -117.6402 61.408 -2.8154 176.2328 133.346 -47.706 10.8583 -170.1936 -103.246 75.702 -0.0809 -179.9217 -179.0775 1.0817 136.7273 -42.1175 -43.0358 138.1194 -178.985 1.5841 0.781 -178.6498 179.427 -1.3013 -0.3418 178.9299 -0.0812 179.9159 179.9682 -0.0346 -0.0567 179.9826 179.8923 -0.0684 -0.0056 179.9453 -179.9535 -0.0027 -179.9343 0.1368 0.0684 -179.8605 173.4666 -6.2555 -0.5233 179.7546 -173.0321 6.2806 0.9563 -179.731 0.1339 -179.9064 179.9695 -0.0707 -0.3454 179.3807 179.0878 -1.1861 -0.5304 -179.8517 -179.8073 0.8714 -179.9128 0.0141 0.1383 -179.9349 -0.06 -179.9307 179.8661 -0.0046 179.9562 -0.1674 0.0193 179.8957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 270 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= 17391 NPrTT= 88977 LenC2= 14704 LenP2D= 45651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.76D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00163 0.00535 0.00698 0.00718 0.01037 0.01085 0.01367 0.01521 0.01664 0.01679 0.01691 0.01743 0.01744 0.01877 0.01899 0.01923 0.01928 0.01995 0.01997 0.02010 0.02041 0.02057 0.02075 0.02092 0.02118 0.02130 0.02147 0.02150 0.02193 0.02254 0.02287 0.02527 0.03560 0.05489 0.06527 0.06949 0.06983 0.07124 0.07252 0.09842 0.09979 0.10592 0.13308 0.14929 0.15821 0.15882 0.15972 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16007 0.16048 0.16086 0.16088 0.16109 0.16134 0.16472 0.16742 0.20319 0.22018 0.22322 0.22604 0.23052 0.23295 0.23552 0.24336 0.24701 0.24798 0.24996 0.25022 0.25037 0.25554 0.26016 0.26904 0.27314 0.27647 0.30949 0.31596 0.31899 0.32009 0.32446 0.33058 0.33242 0.33345 0.33419 0.33482 0.33535 0.33637 0.33926 0.34287 0.34384 0.34430 0.34504 0.34539 0.34706 0.34890 0.34900 0.34966 0.35196 0.35429 0.35652 0.36045 0.37667 0.38190 0.38822 0.39191 0.39638 0.40377 0.40867 0.40954 0.41760 0.43986 0.44378 0.44910 0.45769 0.45973 0.47729 0.47934 0.48397 0.50034 0.50438 0.51886 0.56942 0.67905 RFO step: Lambda=-2.80410873D-07. 1 2 3 0.00274799 0.00000203 0.00000000 0.00000210 0.00000202 0.00000202 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 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 2.65000 2.76734 2.55353 2.62368 2.63770 2.77603 2.77536 2.49617 1.97239 2.88258 2.89948 2.08630 2.08181 2.71641 2.82008 2.69168 2.69120 2.73545 2.71112 2.70553 2.70947 2.70643 2.71063 2.63353 2.06815 2.07245 2.65290 2.07111 2.64865 2.07455 2.06636 2.06669 2.64726 2.06942 2.62912 2.06774 2.71128 2.06772 2.08120 2.09560 2.09549 2.09615 2.09541 2.08107 2.07811 2.09300 2.09294 2.04698 2.06645 2.09493 2.09757 2.09067 1.96560 1.96370 1.90211 1.89351 1.85454 1.94889 1.89960 2.05451 2.13841 2.09026 2.12545 2.11581 2.04193 2.01042 2.20570 2.06697 2.04241 2.09411 2.14667 2.14251 2.06978 2.07089 2.11956 2.11614 2.04747 2.08698 2.06599 2.13014 2.08959 2.08764 2.10595 2.12405 2.09024 2.06860 2.13106 2.09098 2.06090 2.11384 2.09926 2.07008 2.10790 2.10010 2.07510 2.08788 2.07233 2.12297 2.10830 2.05615 2.11873 2.18341 1.99311 2.10666 2.09852 2.12544 2.05923 1.91040 1.95074 1.95031 1.88350 1.88363 1.88283 1.95261 1.95048 1.90963 1.88356 1.88257 1.88243 1.83696 1.94077 1.94095 1.91613 1.91584 1.91196 -0.00021 3.14133 3.13760 1.06379 -1.07203 3.12858 -0.00900 0.00550 -3.13588 -0.00706 3.12894 3.14052 -0.00666 -3.13294 1.06461 -1.04740 0.00269 -2.08295 2.08823 1.07210 -1.04229 -3.12593 -2.06352 2.10528 0.02164 -3.08458 0.04185 2.03196 -1.11353 -2.19901 0.93868 -0.13314 3.00455 1.62899 -1.49871 -0.45119 2.70429 -2.52007 0.63541 0.00622 -3.12266 -3.13128 0.02303 -2.86728 0.25870 0.27519 -2.88202 3.12549 0.01058 -0.01694 -3.13186 -3.13249 0.03361 0.00994 -3.10714 0.00073 -3.14107 3.14078 -0.00102 -0.00358 3.13866 3.13961 -0.00134 -0.00062 3.14116 3.13933 -0.00207 -3.14053 0.00439 0.00126 -3.13701 3.13691 -0.00767 0.00069 3.13929 3.13934 -0.01636 -0.00762 3.11987 0.00040 3.14134 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0.00009 -0.00005 -0.00005 0.00018 0.00026 -0.00003 -0.00002 -0.00026 0.00010 0.00015 0.00010 0.00007 0.00006 -0.00004 0.00000 0.00002 0.00002 -0.00001 0.00006 0.00004 -0.00004 -0.00001 -0.00006 0.00003 -0.00009 0.00000 0.00021 0.00001 0.00004 -0.00004 -0.00002 -0.00003 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00027 0.00008 -0.00035 0.00047 -0.00057 0.00009 -0.00004 0.00031 0.00020 0.00002 0.00007 0.00010 -0.00017 0.00012 0.00000 -0.00012 0.00007 0.00022 -0.00028 0.00009 -0.00001 -0.00008 -0.00002 -0.00008 0.00010 0.00015 -0.00001 -0.00014 -0.00011 -0.00017 0.00028 -0.00002 -0.00012 0.00014 0.00005 0.00002 -0.00009 0.00011 0.00006 -0.00017 0.00008 0.00003 -0.00011 0.00001 0.00001 -0.00002 -0.00001 -0.00011 0.00012 -0.00006 -0.00021 0.00027 0.00008 -0.00004 -0.00004 0.00001 0.00030 -0.00031 -0.00009 -0.00005 0.00011 -0.00007 -0.00002 0.00012 0.00012 -0.00011 -0.00007 0.00011 0.00001 -0.00006 0.00007 -0.00002 -0.00004 -0.00003 0.00001 0.00002 -0.00050 -0.00040 0.00059 0.00059 0.00062 0.00037 0.00014 -0.00002 -0.00004 0.00128 0.00053 0.00006 -0.00069 -0.00046 -0.00028 -0.00047 0.00077 0.00094 0.00075 0.00172 0.00157 0.00176 0.00049 0.00035 0.00054 -0.00074 0.00073 -0.00003 0.00018 0.00006 0.00028 0.00012 0.00034 0.00274 0.00139 0.00275 0.00140 0.00243 0.00108 -0.00013 -0.00004 -0.00036 -0.00027 -0.00145 0.00006 -0.00134 0.00017 0.00014 0.00062 0.00004 0.00052 -0.00014 -0.00011 -0.00004 -0.00001 -0.00011 -0.00009 -0.00013 -0.00011 0.00013 0.00008 0.00014 0.00010 0.00006 0.00015 0.00004 0.00014 0.00010 0.00004 0.00007 0.00002 -0.00047 -0.00044 0.00025 0.00028 0.00047 0.00043 -0.00025 -0.00029 -0.00001 0.00003 -0.00011 -0.00007 -0.00015 -0.00018 -0.00063 -0.00065 0.00015 0.00019 0.00013 0.00017 0.00013 0.00002 0.00003 -0.00008 0.00001 -0.00003 0.00006 0.00002 -0.00015 -0.00011 -0.00005 -0.00002 2.64987 2.76743 2.55335 2.62380 2.63801 2.77601 2.77531 2.49594 1.97228 2.88282 2.89957 2.08625 2.08176 2.71659 2.82035 2.69165 2.69119 2.73519 2.71122 2.70568 2.70957 2.70650 2.71069 2.63349 2.06815 2.07247 2.65292 2.07110 2.64871 2.07459 2.06631 2.06668 2.64721 2.06944 2.62903 2.06774 2.71149 2.06774 2.08125 2.09556 2.09547 2.09613 2.09540 2.08110 2.07812 2.09301 2.09294 2.04700 2.06641 2.09520 2.09765 2.09032 1.96607 1.96313 1.90220 1.89347 1.85485 1.94909 1.89962 2.05458 2.13851 2.09009 2.12557 2.11580 2.04181 2.01050 2.20592 2.06669 2.04250 2.09410 2.14658 2.14249 2.06970 2.07099 2.11970 2.11613 2.04733 2.08686 2.06583 2.13042 2.08957 2.08753 2.10609 2.12410 2.09026 2.06851 2.13117 2.09104 2.06073 2.11392 2.09929 2.06997 2.10792 2.10010 2.07508 2.08788 2.07223 2.12308 2.10824 2.05595 2.11899 2.18349 1.99307 2.10663 2.09853 2.12574 2.05892 1.91031 1.95068 1.95042 1.88343 1.88361 1.88295 1.95273 1.95036 1.90956 1.88367 1.88258 1.88237 1.83703 1.94074 1.94091 1.91610 1.91585 1.91198 -0.00072 3.14093 3.13819 1.06438 -1.07141 3.12894 -0.00885 0.00548 -3.13592 -0.00578 3.12948 3.14058 -0.00735 -3.13339 1.06432 -1.04787 0.00346 -2.08201 2.08898 1.07382 -1.04072 -3.12417 -2.06303 2.10562 0.02218 -3.08532 0.04257 2.03193 -1.11335 -2.19895 0.93896 -0.13302 3.00488 1.63173 -1.49732 -0.44843 2.70570 -2.51765 0.63649 0.00609 -3.12270 -3.13164 0.02276 -2.86873 0.25876 0.27384 -2.88185 3.12563 0.01120 -0.01690 -3.13133 -3.13263 0.03350 0.00990 -3.10715 0.00061 -3.14116 3.14065 -0.00113 -0.00345 3.13874 3.13975 -0.00124 -0.00056 3.14132 3.13938 -0.00193 -3.14043 0.00443 0.00134 -3.13699 3.13644 -0.00812 0.00095 3.13957 3.13981 -0.01593 -0.00787 3.11958 0.00038 3.14137 3.12868 -0.01351 0.01177 -3.12690 3.12653 -0.01215 0.00236 -3.12529 3.11982 -0.00783 -3.13946 0.00207 0.00184 -3.13981 0.00014 -3.14029 3.13834 -0.00208 3.13965 -0.00306 -0.00189 3.13858 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000023 0.008821 0.002749 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.535627e-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 R44 R45 R46 R47 1 1 2 2 3 3 3 4 4 5 5 5 5 6 7 7 7 9 9 9 10 11 11 12 12 13 14 14 15 15 16 17 18 18 19 19 20 21 22 22 22 23 23 23 24 24 24 20 24 6 10 11 22 23 8 42 6 8 25 26 12 8 14 15 10 13 18 19 16 17 13 27 28 16 29 17 30 31 32 20 33 21 34 21 35 36 37 38 39 40 41 43 44 45 1.4023 1.4644 1.3513 1.3884 1.3958 1.469 1.4687 1.3209 1.0437 1.5254 1.5343 1.104 1.1016 1.4375 1.4923 1.4244 1.4241 1.4475 1.4347 1.4317 1.4338 1.4322 1.4344 1.3936 1.0944 1.0967 1.4039 1.096 1.4016 1.0978 1.0935 1.0936 1.4009 1.0951 1.3913 1.0942 1.4347 1.0942 1.1013 1.1089 1.1089 1.1092 1.1088 1.1013 1.0997 1.1076 1.1075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 20 6 11 11 22 8 6 6 6 8 8 25 2 2 5 8 8 14 4 4 5 10 10 13 2 2 9 3 3 16 6 6 13 9 9 12 7 7 16 7 7 17 11 11 14 11 11 15 9 9 20 10 10 21 1 1 18 19 19 20 3 3 3 36 36 37 3 3 3 39 39 40 1 1 1 43 43 44 1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 10 22 23 23 42 8 25 26 25 26 26 5 12 12 14 15 15 5 7 7 13 18 18 9 19 19 16 17 17 13 27 27 12 28 28 16 29 29 17 30 30 14 31 31 15 32 32 20 33 33 21 34 34 18 21 21 20 35 35 36 37 38 37 38 38 39 40 41 40 41 41 43 44 45 44 45 45 117.2831 118.3986 120.0307 120.1817 119.7867 112.6205 112.5115 108.9827 108.4899 106.2574 111.6629 108.8389 117.7145 122.522 119.7632 121.7791 121.2269 116.994 115.1888 126.3772 118.4285 117.0213 119.9837 122.995 122.7567 118.5899 118.6534 121.4417 121.246 117.3116 119.5749 118.3727 122.0482 119.7248 119.6132 120.662 121.6989 119.7618 118.5222 122.1008 119.8042 118.0806 121.1138 120.279 118.607 120.774 120.3266 118.8946 119.627 118.736 121.637 120.7967 117.8089 121.3942 125.1003 114.1969 120.7029 120.2362 121.7787 117.9851 109.4578 111.769 111.7447 107.9165 107.9238 107.8782 111.8761 111.7542 109.4137 107.9203 107.8634 107.8551 105.2501 111.1978 111.2082 109.7864 109.7696 109.5474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 20 20 20 10 10 6 6 22 22 23 23 11 11 11 23 23 23 11 11 11 22 22 22 42 42 8 8 25 25 26 26 6 6 25 25 26 26 2 2 5 5 14 14 15 15 8 8 15 15 8 8 14 14 13 13 18 18 10 10 18 18 10 10 13 13 2 2 9 9 3 3 17 17 3 3 16 16 6 6 27 27 7 7 29 29 7 7 30 30 9 9 33 33 10 10 34 34 1 1 18 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 24 24 24 6 6 10 10 11 11 11 11 22 22 22 22 22 22 23 23 23 23 23 23 8 8 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 8 8 8 8 14 14 14 14 15 15 15 15 10 10 10 10 13 13 13 13 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 13 13 13 13 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 18 21 43 44 45 5 12 9 19 16 17 16 17 36 37 38 36 37 38 39 40 41 39 40 41 5 7 2 12 2 12 2 12 4 7 4 7 4 7 13 27 13 27 4 5 4 5 16 29 16 29 17 30 17 30 2 19 2 19 12 28 12 28 20 33 20 33 21 34 21 34 14 31 14 31 15 32 15 32 9 28 9 28 11 31 11 31 11 32 11 32 1 21 1 21 20 35 20 35 19 35 19 -0.0122 179.985 179.7713 60.9507 -61.4226 179.2542 -0.5155 0.3154 -179.6728 -0.4047 179.2753 179.9385 -0.3815 -179.504 60.9974 -60.0116 0.1542 -119.3445 119.6466 61.4267 -59.7189 -179.1025 -118.2309 120.6235 1.2399 -176.7334 2.3975 116.4228 -63.8008 -125.9939 53.7825 -7.6284 172.148 93.3343 -85.87 -25.8511 154.9446 -144.3894 36.4063 0.3561 -178.9154 -179.4091 1.3194 -164.2833 14.8224 15.767 -165.1273 179.0775 0.6062 -0.9708 -179.4421 -179.4786 1.926 0.5693 -178.026 0.0417 -179.9702 179.9533 -0.0586 -0.205 179.8318 179.8863 -0.0769 -0.0355 179.9753 179.8706 -0.1186 -179.9391 0.2513 0.0723 -179.7373 179.7319 -0.4397 0.0398 179.8682 179.8709 -0.9371 -0.4364 178.7556 0.0228 179.9857 179.2666 -0.7705 0.6832 -179.148 179.1729 -0.6583 0.1263 -179.077 178.7449 -0.4585 -179.8854 0.1176 0.1035 -179.8936 0.0077 -179.9232 179.8104 -0.1205 179.8976 -0.1689 -0.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.2334999999998 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0.87359 0.89506 0.14565 0.18383 0.09281 1.17427 0.81434 0.73389 0.70397 0.93586 0.85686 0.89122 0.21736 0.15515 0.16151 1.17427 0.81434 0.73396 0.70296 0.94540 0.93406 0.80432 0.22286 0.20524 0.10674 1.17432 0.81428 0.75159 0.68099 0.92312 0.97864 0.75139 0.17822 0.20688 0.07980 0.50118 0.25393 0.50325 0.25454 0.51652 0.23296 0.51924 0.24052 0.51661 0.22954 0.51882 0.23818 0.51982 0.25570 0.52050 0.25656 0.51891 0.22946 0.51349 0.22139 0.51309 0.22579 0.51325 0.26142 0.51289 0.25941 0.51405 0.25198 0.51437 0.25309 0.51311 0.26119 0.51311 0.26049 0.51279 0.26200 0.51404 0.24034 0.51692 0.25955 0.51662 0.25812 0.8654 5.1376 -3.8388 6.4715 -128.7615 -143.3771 -128.7524 -8.5471 -5.6415 1.1813 4.8688 -9.7467 4.8779 -8.5471 -5.6415 1.1813 98.7364 112.7935 -20.7977 0.7418 62.4865 -96.5984 11.6826 12.6343 -23.2082 -12.5208 -8176.6140 -3979.9394 -1120.3479 -30.3510 -281.3230 -481.5904 145.9558 -92.7662 178.4800 -1867.4970 -1422.3215 -757.2014 -48.2581 -26.4927 -28.5008 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2334999999998 AuxInfo=1/0/N:22,23,24,13,14,15,12,16,17,21,19,18,5,7,9,6,11,20,8,10,4,2,3,1/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:45ON2NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;;s4s5s7;;s2s9;s3;s6;s9s12;s7;s7;s11s14;s11s15;s9;s10;s1s18;s19s20;s3;s3;s1;s5;s5;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s22;s22;s23;s23;s23;s4;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.630410 0.000000 10.931330 7.037132 0.000000 9.397009 4.496536 6.643514 0.000000 7.928250 2.463732 6.656762 2.413331 0.000000 6.440029 1.351270 7.111305 3.285695 1.525397 0.000000 9.009776 3.949583 4.288242 2.511995 2.600257 3.382871 0.000000 8.744462 3.530404 5.780498 1.320914 1.534339 2.544252 1.492324 0.000000 3.770670 2.489545 8.637718 5.679972 4.339790 2.814436 5.693995 5.134029 0.000000 4.244685 1.388392 7.819623 5.538442 3.743965 2.353319 5.075541 4.701423 1.447537 0.000000 10.148100 5.868489 1.395808 5.271509 5.296220 5.813452 2.892435 4.384702 7.539292 6.751960 0.000000 6.207605 2.445562 7.962393 3.391096 2.563222 1.437460 4.170782 3.161190 2.446036 2.784441 6.662539 0.000000 5.002898 2.852696 8.676765 4.704654 3.839413 2.446604 5.270483 4.454084 1.434665 2.457770 7.469090 1.393604 0.000000 8.348719 3.473415 3.748674 3.772589 2.994342 3.427178 1.424376 2.548487 5.404186 4.522803 2.469782 4.471235 5.350423 0.000000 10.185091 5.346832 3.743969 3.034112 3.904857 4.733978 1.424123 2.541405 6.929966 6.407514 2.465631 5.337502 6.416259 2.428667 0.000000 8.951377 4.600074 2.466770 4.967772 4.392808 4.750042 2.470033 3.841434 6.400864 5.477614 1.432180 5.749149 6.492570 1.403852 2.809511 0.000000 10.701690 6.151246 2.466349 4.429472 5.062325 5.773331 2.472666 3.837627 7.745661 7.127996 1.434404 6.453730 7.405814 2.816689 1.401605 2.448228 0.000000 2.487592 3.780199 9.615972 7.040013 5.769593 4.244509 7.008439 6.529891 1.431703 2.493302 8.620951 3.775434 2.518954 6.625862 8.194524 7.484647 8.917769 0.000000 3.674324 2.426645 8.127294 6.826397 4.888764 3.657034 6.010373 5.864406 2.478213 1.433792 7.229781 4.218232 3.768178 5.172103 7.320290 5.873174 7.847713 2.850611 0.000000 1.402319 4.235662 9.833370 8.049133 6.527506 5.044927 7.669983 7.367719 2.448507 2.847865 8.962789 4.893402 3.781951 7.045191 8.884100 7.742122 9.462673 1.400871 2.450407 0.000000 2.382080 3.705035 9.133642 7.956411 6.155634 4.809041 7.231984 7.081046 2.841218 2.456429 8.321809 5.073326 4.274444 6.404556 8.491961 7.008972 8.973788 2.464424 1.391273 1.434746 0.000000 10.660878 7.212912 1.469009 7.654149 7.265343 7.552393 5.182474 6.641106 8.796054 7.860405 2.481658 8.497243 9.069080 4.282275 4.946948 2.878511 3.808718 9.650141 7.904984 9.656348 8.823349 0.000000 12.214035 8.325167 1.468656 7.302439 7.705134 8.257540 5.183900 6.638886 9.849407 9.127651 2.483232 9.003321 9.763032 4.952690 4.280119 3.809049 2.878547 10.834213 9.515507 11.127835 10.504520 2.541354 0.000000 1.464416 6.534007 11.834496 9.858147 8.645750 7.122245 9.746771 9.375832 4.314165 5.161981 11.016116 6.603283 5.262826 9.244561 10.862652 9.903659 11.444923 2.883292 4.895137 2.448199 3.727938 11.669557 13.042740 0.000000 8.454711 3.209939 7.612851 2.461460 1.104023 2.154367 3.447887 2.126384 4.809605 4.386526 6.238640 2.803151 4.124814 4.036340 4.595845 5.424026 5.854549 6.220388 5.581116 7.070504 6.797063 8.285420 8.585716 9.084626 0.000000 8.138861 2.512184 6.381765 3.276104 1.101647 2.146235 2.763674 2.194482 4.802321 3.897374 5.090627 3.454155 4.589436 2.768892 4.089710 4.066776 5.065346 6.191290 4.786946 6.743787 6.142316 6.853168 7.514781 9.010099 1.793868 0.000000 7.166317 3.409291 8.222131 2.796231 2.738814 2.181562 4.216228 3.004333 3.454989 3.876925 6.881154 1.094419 2.181402 4.843665 5.207006 6.147232 6.441995 4.692494 5.310515 5.895921 6.154889 8.921902 9.131584 7.431586 2.695304 3.793247 0.000000 5.183278 3.949373 9.458393 5.209161 4.729770 3.449609 6.061010 5.191532 2.194530 3.459782 8.262335 2.168805 1.096696 6.267898 7.089559 7.383385 8.101845 2.767321 4.664748 4.157971 4.939728 9.907265 10.467377 5.131935 4.887264 5.570845 2.533704 0.000000 7.510008 2.519871 4.619026 4.071059 2.624659 2.776146 2.186292 2.772571 4.637114 3.594183 3.450538 3.991705 4.770058 1.095986 3.430355 2.154379 3.912466 5.854464 4.173596 6.188132 5.461268 4.894619 5.918620 8.478897 3.708563 2.249978 4.566190 5.776382 0.000000 10.855297 6.003707 4.613164 2.756853 4.257667 5.186831 2.188023 2.762694 7.449819 7.071794 3.446506 5.598011 6.745234 3.432189 1.097804 3.906908 2.149007 8.735044 8.104584 9.547083 9.263562 5.912621 4.889881 11.434250 4.728456 4.605668 5.250415 7.305929 4.352569 0.000000 8.645473 4.717639 2.722815 5.899088 4.991181 5.158659 3.446294 4.700910 6.490182 5.444574 2.196826 6.227112 6.814606 2.153242 3.902671 1.093468 3.449850 7.452416 5.567769 7.509933 6.638562 2.530558 4.185409 9.700079 6.053917 4.530416 6.774782 7.748502 2.450762 5.000184 0.000000 11.679914 7.216952 2.722140 5.077389 6.017097 6.774022 3.449825 4.695575 8.731835 8.178775 2.199492 7.363837 8.321759 3.909915 2.154510 3.449894 1.093646 9.885181 8.915144 10.462371 10.014904 4.184934 2.530409 12.375442 6.729984 6.063284 7.253677 8.949410 5.005818 2.446843 4.372914 0.000000 2.789924 4.664282 10.333945 7.402497 6.407016 4.898736 7.632233 7.066606 2.180951 3.477491 9.325063 4.134032 2.750225 7.394134 8.744876 8.275470 9.515334 1.095088 3.945605 2.184265 3.467547 10.445742 11.481935 2.590270 6.761943 6.958343 4.879277 2.544680 6.704928 9.190154 8.318146 10.431777 0.000000 4.553819 2.620736 7.750382 7.034200 4.938353 3.967587 5.934869 5.940275 3.459775 2.171830 6.923696 4.826724 4.627385 4.930547 7.241002 5.513408 7.666432 3.944630 1.094199 3.453541 2.172313 7.412353 9.184919 5.865311 5.684020 4.593471 5.888445 5.600811 3.888441 8.100344 5.078570 8.747858 5.039522 0.000000 2.542287 4.600507 9.578056 8.939786 7.063855 5.789705 8.044333 7.999663 3.934659 3.460051 8.882533 6.145654 5.368360 7.094057 9.284354 7.555022 9.659234 3.436007 2.176310 2.174642 1.094192 9.108305 10.975293 4.004457 7.729798 6.936673 7.232202 6.013224 6.143821 10.114277 7.045029 10.698972 4.349196 2.537515 0.000000 11.539954 8.301318 2.109209 8.640064 8.349573 8.645760 6.199420 7.675022 9.826763 8.910468 3.386974 9.564710 10.112427 5.366426 5.825784 3.963618 4.575420 10.630030 8.901814 10.594226 9.760970 1.101326 2.576313 12.541396 9.359545 7.936680 9.971984 10.925411 5.995940 6.721063 3.618827 4.735584 11.409947 8.396959 9.987591 0.000000 9.759724 6.780073 2.143841 7.666035 7.160377 7.221918 5.229849 6.626358 8.140744 7.257077 2.822141 8.094544 8.514051 4.206315 5.176992 2.873492 4.182011 8.881704 7.218849 8.824074 8.026046 1.108942 3.283784 10.754264 8.229723 6.811268 8.604080 9.326544 4.676772 6.186974 2.327504 4.684785 9.665324 6.788874 8.278306 1.787203 0.000000 10.662238 6.998737 2.143498 7.726773 7.067564 7.429647 5.219509 6.619037 8.793178 7.720101 2.815127 8.515084 9.134266 4.193760 5.164853 2.865316 4.170348 9.688438 7.682333 9.627248 8.670021 1.108886 3.285316 11.762347 8.063947 6.502188 8.989548 10.048482 4.670459 6.167071 2.328238 4.666814 10.558108 7.060782 8.906133 1.787241 1.792874 0.000000 12.906284 8.648394 2.145076 7.226385 7.742621 8.483897 5.239448 6.634545 10.330003 9.576912 2.828928 9.271344 10.155853 5.185466 4.212137 4.183320 2.881013 11.406284 10.037530 11.757652 11.112566 3.278363 1.109237 13.745847 8.533203 7.520140 9.316077 10.875528 6.192574 4.678567 4.681275 2.332662 12.061975 9.672500 11.619333 3.337607 4.163546 3.754165 0.000000 12.158578 8.450313 2.143272 7.123568 7.797484 8.275060 5.217618 6.607852 9.758325 9.187999 2.815441 8.856683 9.574650 5.172144 4.189520 4.172642 2.861578 10.709906 9.673122 11.094533 10.605443 3.291298 1.108844 12.879024 8.658197 7.762542 8.911330 10.183857 6.176719 4.663747 4.673652 2.326230 11.267655 9.464102 11.136605 3.361678 3.769032 4.170588 1.793557 0.000000 12.756517 9.130685 2.108291 8.379215 8.674771 9.168196 6.199937 7.672906 10.624884 9.867271 3.387362 9.940320 10.633324 5.830194 5.363686 4.574957 3.963369 11.538594 10.133638 11.734370 11.063268 2.575444 1.101254 13.617846 9.585495 8.427359 10.124803 11.346223 6.726144 5.991106 4.735174 3.618752 12.206430 9.754332 11.448628 2.133780 3.341701 3.356524 1.786780 1.786368 0.000000 10.018799 5.292307 6.325324 1.043745 3.342079 4.146729 2.618693 1.973520 6.376282 6.282146 5.018502 4.171817 5.387723 4.004030 2.625125 4.995718 3.969675 7.683808 7.541874 8.701008 8.638712 7.470823 6.800391 10.436747 3.490912 4.112639 3.542356 5.802844 4.534983 2.059801 6.011413 4.442417 7.997038 7.749246 9.611759 8.388021 7.535386 7.662563 6.697260 6.511223 7.892374 0.000000 2.049637 7.521933 12.645143 10.942367 9.695360 8.175854 10.755275 10.434173 5.380161 6.137426 11.894113 7.696619 6.361305 10.190893 11.860972 10.778732 12.386438 3.955314 5.710443 3.326654 4.431182 12.395251 13.858506 1.099691 10.148591 10.016699 8.531164 6.220248 9.416504 12.460694 10.506041 13.312252 3.683966 6.603274 4.464761 13.225264 11.442032 12.487913 14.600506 13.703998 14.380417 11.511323 0.000000 2.131705 6.537129 11.404988 9.500695 8.521610 7.005895 9.404448 9.083555 4.233204 5.213418 10.606158 6.375618 5.021552 8.971566 10.425418 9.591365 10.979018 2.865789 5.127888 2.767378 4.097294 11.308618 12.540976 1.107566 9.002778 8.970744 7.134614 4.782747 8.308929 10.961933 9.449740 11.857281 2.378984 6.136249 4.505084 12.156229 10.377758 11.500808 13.272093 12.296367 13.118412 9.988643 1.805721 0.000000 2.131811 6.544766 12.314132 9.726642 8.525728 7.013129 9.871223 9.336507 4.240979 5.220181 11.400077 6.384501 5.031163 9.480608 11.028442 10.271352 11.730228 2.872525 5.132062 2.770877 4.099427 12.237004 13.522231 1.107536 8.835356 8.945556 7.147204 4.793658 8.689567 11.529123 10.145739 12.670631 2.386140 6.138748 4.504155 13.156353 11.374974 12.294583 14.162183 13.354187 14.162117 10.362087 1.805511 1.809473 0.000000 0.3812727 0.1024505 0.0870609 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= 262 263 263 263 263 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 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= 17391 NPrTT= 88977 LenC2= 13999 LenP2D= 43290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.64D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 264 264 264 264 264 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1012.47415532344 -1012.58708507113 -0.112929747692 -1012.75921663057 -0.172131559435 -1012.26673720812 0.492479422450 -1012.75297556599 -0.486238357868 -1012.81439066452 -0.061415098537 -1012.81471503676 -0.000324372235 -1012.81476426328 -0.000049226522 -1012.81478475905 -0.000020495769 -1012.81490459561 -0.000119836560 -1012.81490469716 -0.000000101555 -1012.81490513481 -0.000000437648 -1012.81490536966 -0.000000234844 -1012.81490540033 -0.000000030675 -1012.81490540185 -0.000000001519 -1012.81490540202 -0.000000000171 -1012.81490540204 -0.000000000018 -1012.81490540203 0.000000000007 -1012.81490540 18 1.008547792149e+03 -6.174882301243e+03 2.244447879266e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737704. IVT= 260596 IEndB= 260596 NGot= 939524096 MDV= 143118845 LenX= 143118845 LenY= 143038880 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.40491678e-01 2.02130032e+00 -1.51029246e+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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007054953 0.007802182 0.002004191 0.006710199 0.009509996 0.008539153 0.015585587 0.013661641 -0.008013373 0.009559517 -0.033023114 -0.002378669 0.003268937 -0.012484324 0.012463829 -0.000433490 -0.005334858 -0.002761952 0.003057826 -0.011124340 0.000736103 0.001251925 0.008564652 0.004417751 0.003203320 -0.000460286 -0.009493970 -0.007033792 -0.000794965 0.015587882 -0.014592524 0.011487303 0.001382120 -0.012617468 -0.008587414 0.008942771 0.012258509 0.010330149 -0.005102094 0.006488142 -0.000778469 0.007685451 -0.003195904 -0.004241688 -0.005545572 0.000232801 0.004878829 0.003621514 -0.001926405 0.003099755 -0.004745266 -0.006362277 -0.008361797 -0.004768395 -0.015190858 -0.013412426 0.004192826 0.002162117 0.010135344 0.019951974 0.007646883 0.004542496 -0.007900244 -0.012245219 -0.005667485 0.005449948 -0.012651344 -0.005801977 0.005047605 0.005792205 0.009100990 0.008485709 -0.007632723 0.005011267 -0.003132040 0.004190413 0.004226007 -0.005601005 -0.001684896 -0.002864621 -0.002459458 0.001410827 -0.000578644 -0.004711131 0.000834546 0.000237335 0.000986618 0.000421561 -0.003013324 -0.002635220 0.000822865 0.000830020 0.002562508 -0.000394168 -0.000046525 -0.003428514 0.003107074 0.000347243 -0.007028006 -0.001243596 -0.001047767 0.000597265 0.001777287 0.002097157 0.000870806 -0.000828353 -0.000194824 -0.001639587 0.006311214 0.000059335 -0.001887162 0.000024267 0.002522625 -0.001504990 0.000367048 0.002777325 -0.000143200 0.006504188 0.000125544 -0.001948983 0.000204383 0.000543405 0.001663762 -0.015972589 0.010753041 -0.006535709 0.003241594 0.000183237 -0.007701219 -0.003289946 0.001101964 -0.008580595 0.003805366 -0.006109995 -0.005543430 0.033023114 0.007232758 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1012.83383164385 -1012.83395785819 -0.000126214341 -1012.83395466455 0.000003193640 -1012.83395887469 -0.000004210141 -1012.83412091496 -0.000162040265 -1012.83412169038 -0.000000775421 -1012.83412143652 0.000000253856 -1012.83412189352 -0.000000456999 -1012.83412192672 -0.000000033203 -1012.83412192746 -0.000000000733 -1012.83412192773 -0.000000000279 -1012.83412192773 0.000000000005 -1012.83412193 12 1.007729272541e+03 -6.044543656528e+03 2.179815284255e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737704. IVT= 260596 IEndB= 260596 NGot= 939524096 MDV= 143118845 LenX= 143118845 LenY= 143038880 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.796543 -14.029297 -13.988311 -13.965962 -9.968057 -9.953465 -9.947705 -9.939876 -9.937811 -9.935792 -9.934780 -9.933603 -9.920849 -9.913831 -9.908294 -9.907354 -9.905354 -9.903478 -9.902402 -9.899765 -9.899333 -9.896155 -9.895431 -9.887519 -0.972141 -0.872817 -0.858700 -0.813885 -0.771242 -0.761106 -0.727235 -0.700889 -0.682274 -0.680651 -0.670486 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0.315198 0.319393 0.323764 0.325443 0.328722 0.331546 0.334665 0.336678 0.347396 0.348744 0.350378 0.356505 0.360261 0.364472 0.370978 0.376074 0.378157 0.382606 0.388044 0.392432 0.400616 0.403629 0.409293 0.410963 0.413551 0.418612 0.422828 0.429903 0.432831 0.435936 0.439194 0.442101 0.460024 0.463953 0.468217 0.472722 0.477116 0.489252 0.504459 0.509790 0.518860 0.529151 0.545250 0.549566 0.556586 0.559937 0.578918 0.584033 0.590807 0.606817 0.611037 0.627661 0.629966 0.641997 0.654045 0.664172 0.672777 0.674992 0.685780 0.712522 0.723614 0.742529 0.754698 0.767501 0.776600 0.782181 0.787880 0.797201 0.799052 0.822795 0.833881 0.848983 0.869370 0.889629 0.908791 0.915531 0.942037 0.955679 0.958068 0.974939 0.983458 1.006866 1.007740 1.010921 1.020350 1.024950 1.036846 1.045377 1.050805 1.053638 1.056386 1.078063 1.084933 1.093058 1.095142 1.112622 1.128671 1.134489 1.155128 1.168893 1.177887 1.182260 1.193186 1.229651 1.247686 1.252913 1.303088 1.311210 1.325422 1.359080 1.399450 1.436837 1.456053 1.475948 1.495712 1.519498 1.560600 1.795700 22.279023 22.362056 22.480987 22.509977 22.520580 22.544477 22.563871 22.564986 22.575660 22.583687 22.598638 22.621201 22.670434 22.682452 22.707438 22.720835 22.750228 22.770119 22.785986 22.806615 31.543264 31.546243 31.578628 41.557220 29.116414 22.047407 22.045453 22.047403 15.956658 15.958268 15.957026 15.956179 15.955547 15.957841 15.957853 15.953540 15.953440 15.954240 15.954384 15.953386 15.954237 15.954325 15.953765 15.953916 15.954349 15.953731 15.954036 15.954415 2.540372 1.830882 1.798404 1.829466 1.612647 1.570153 1.644164 1.642230 1.636720 1.505819 1.692008 1.533162 1.589720 1.686899 1.589480 1.554173 1.668531 1.424301 1.491256 1.595171 1.448284 1.213074 1.420737 1.529990 1.310196 1.390240 1.379678 1.023490 1.410055 1.162770 1.317713 1.222842 1.281706 1.340227 1.325295 1.203108 0.995721 1.243493 1.397875 1.158191 1.306534 1.334528 1.211163 1.289990 1.400990 1.402257 1.235268 1.524605 1.362948 1.410603 2.051218 1.334347 1.162406 1.587102 1.412347 1.136846 1.292135 1.850906 1.754568 1.686105 1.549710 1.578079 1.596120 1.606806 1.375098 1.526011 1.716333 1.894597 1.783358 1.446905 1.132926 1.223323 1.199431 1.194740 1.338055 1.127238 1.276896 1.569763 1.596003 1.550113 1.305080 0.724189 1.248428 1.332262 1.453340 1.211216 1.382799 1.190702 1.403301 1.489793 1.305967 1.398891 1.521975 1.597017 1.233578 1.176962 1.599916 1.571937 1.645499 1.254358 1.347552 1.285710 1.131949 1.356037 1.388990 1.637339 1.371575 1.327108 1.490923 1.588634 1.474105 1.842542 1.543762 1.785993 1.803705 1.559373 1.763390 1.311221 1.523880 1.721898 1.630567 1.876867 1.592375 1.751807 1.588567 1.655217 1.821782 1.622689 1.879871 2.008449 1.515629 1.538884 1.716991 2.028328 1.762780 1.780807 1.816453 1.749219 1.956580 2.102730 2.008082 1.872536 1.803690 1.770967 1.888772 1.658546 2.122644 2.149862 2.223692 1.696807 2.135306 2.305855 2.079774 2.144315 1.889632 2.215213 1.891345 1.906515 2.095381 2.258704 1.964143 2.212522 2.584766 2.307663 2.394853 2.627708 2.401374 2.850206 2.580176 2.814883 2.601617 1.897958 2.299677 2.981143 2.376345 2.358199 2.344679 2.130794 2.423776 2.003565 2.250354 2.659223 2.278819 2.386704 2.215745 2.318225 2.808089 2.502526 2.832244 2.655739 2.911788 2.806500 2.887957 2.879093 2.856907 2.897925 2.917706 2.872766 2.857043 2.816053 2.771497 2.742981 2.806249 2.500276 2.676075 2.965209 2.785570 2.742273 2.809313 2.816318 2.561434 2.808150 2.755545 2.849207 2.870094 2.897496 2.708307 2.698532 2.858449 2.842355 2.850565 2.827081 2.729698 2.835851 2.793753 2.800574 2.948370 2.945613 3.018353 3.484416 3.381406 3.923022 3.872759 5.379319 57.411939 57.410464 57.408900 57.390659 57.391485 57.415163 57.407713 57.401827 57.401114 57.406392 57.405220 57.398163 57.397980 57.389666 57.395779 57.399486 57.396088 57.398349 57.380993 57.382404 80.067151 80.069794 80.067920 105.841244 1.007729272541D+03 PT7187.200S Fri Dec 1 19:29:13 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 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5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13234 0.85935 0.94582 0.90278 1.04993 1.22263 1.15560 0.24439 0.41820 0.33174 1.15975 0.83027 0.88355 0.76921 0.96518 0.91814 1.04178 0.09569 0.09846 0.28298 1.15907 0.83123 0.80778 0.69986 1.01509 0.97439 1.10655 0.16154 0.11649 0.27870 1.15989 0.83027 0.89243 0.80989 0.94394 1.04547 0.90197 0.26782 0.32823 0.13271 1.17421 0.81408 0.72187 0.73103 0.85757 0.94054 0.90551 0.07940 0.22296 0.18415 1.17445 0.81398 0.76914 0.39139 0.87515 0.82007 0.84783 -0.01937 0.06947 0.09944 1.17431 0.81392 0.74706 0.44998 0.87837 0.88783 0.85167 -0.09785 -0.13803 0.02414 1.17456 0.81383 0.77296 0.38811 0.81954 0.85423 0.83123 0.13721 0.14310 0.06233 1.17434 0.81384 0.75588 0.42405 0.88428 0.85806 0.86768 -0.14507 -0.00118 -0.10962 1.17435 0.81384 0.76136 0.41914 0.84848 0.86332 0.87570 0.14346 0.10425 0.12784 1.17443 0.81407 0.76676 0.32890 0.86930 0.84557 0.84823 -0.03407 -0.07205 0.05116 1.17437 0.81401 0.75304 0.54510 0.88550 0.86867 0.86543 0.04737 0.22183 0.14982 1.17439 0.81400 0.75435 0.54660 0.89599 0.84180 0.87104 0.11835 0.11376 0.19105 1.17439 0.81387 0.75132 0.60737 0.89873 0.89427 0.81511 0.18193 0.06611 0.20382 1.17439 0.81397 0.74925 0.56174 0.87989 0.91324 0.81528 0.08909 0.18008 0.20490 1.17430 0.81404 0.74326 0.54960 0.86820 0.92397 0.84536 0.09472 0.16013 0.21769 1.17431 0.81406 0.74339 0.55227 0.90152 0.88931 0.84530 0.18398 0.06380 0.22065 1.17426 0.81403 0.74002 0.56700 0.89398 0.86714 0.89059 0.15599 0.20922 0.23159 1.17440 0.81400 0.75555 0.54273 0.89085 0.84132 0.87704 0.08119 0.14122 0.19791 1.17447 0.81398 0.77467 0.33143 0.77483 0.84946 0.90352 0.01043 0.07217 -0.01309 1.17436 0.81408 0.75142 0.55970 0.88817 0.87274 0.86051 0.08829 0.19676 0.13863 1.17426 0.81439 0.73359 0.70563 0.94792 0.83465 0.90329 0.21192 0.14273 0.17774 1.17426 0.81439 0.73355 0.70515 0.82480 0.95714 0.90393 0.12580 0.22843 0.17804 1.17435 0.81432 0.74840 0.68784 0.86864 0.95879 0.80820 0.16245 0.20115 0.11289 0.50636 0.24656 0.51032 0.24466 0.51020 0.21457 0.51559 0.24671 0.51162 0.20524 0.51691 0.27011 0.51791 0.24423 0.51812 0.24562 0.51450 0.23984 0.51264 0.22616 0.51121 0.23446 0.51337 0.26959 0.51064 0.25170 0.51066 0.25216 0.51071 0.25421 0.51083 0.25296 0.51332 0.26875 0.50777 0.28231 0.51294 0.24098 0.51154 0.26595 0.51149 0.26549 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 O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.262783 -0.045001 -0.150696 -0.312614 -0.631328 0.158451 0.408598 0.002899 0.477737 -0.131750 0.407711 -0.325134 -0.321336 -0.406922 -0.381839 -0.391261 -0.388582 -0.543810 -0.316218 0.308115 -0.344676 -0.646126 -0.645483 -0.537040 0.247083 0.245014 0.275234 0.237706 0.283139 0.212979 0.237861 0.236261 0.245655 0.261197 0.254323 0.217035 0.237658 0.237183 0.235084 0.236210 0.217937 0.209925 0.246081 0.222511 0.223014 0.00000 -4.60188254e-01 1.75184011e+00 -8.94051064e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1697 4.4527 -2.2725 5.1341 -97.1933 -139.7888 -137.7332 -18.2986 -7.7563 2.6183 27.7118 -14.8837 -12.8281 -18.2986 -7.7563 2.6183 -13.7376 63.4457 3.0156 -56.9683 79.9931 -124.2292 1.7283 -3.6942 16.3623 -1.6104 -10265.3160 -3175.3997 -846.8105 -16.6370 -580.5508 40.1117 -166.6243 -276.9670 -98.6202 -2307.7702 -2093.9746 -625.8694 -88.6696 -114.5604 156.2735 0 -1012.8341219 8.93E-9 4.192E-5 20.6030346,-11.065668,-9.5373666,-13.6045549,-5.7666267,1.9466469 C01 [X(C20H21N3O1)] -0.4601883 1.7518401 -0.8940511 @ -0.000059256 0.000005877 0.000019056 -0.000080680 -0.000082483 -0.000020238 -0.000043446 0.000032356 0.000021263 -0.000048384 0.000072595 0.000065702 -0.000107022 -0.000090326 0.000095665 0.000054115 0.000144426 0.000054248 -0.000011527 0.000047224 0.000061261 0.000106247 -0.000074882 -0.000182567 -0.000085692 0.000018509 0.000086932 0.000089094 -0.000005096 -0.000089028 0.000059610 -0.000005776 -0.000056533 0.000046787 -0.000037595 -0.000071696 -0.000025788 -0.000024991 -0.000007113 -0.000027321 -0.000023006 0.000016233 0.000029870 0.000013005 0.000011078 0.000014455 -0.000015061 0.000012055 -0.000014367 -0.000019655 -0.000016852 0.000041943 0.000041337 0.000008429 0.000042800 0.000048312 0.000026168 0.000071825 -0.000006377 -0.000038910 -0.000093947 -0.000017141 0.000062669 -0.000018107 0.000006266 -0.000008069 -0.000001611 0.000004536 0.000018048 0.000030353 0.000001055 -0.000002732 0.000016359 0.000017901 0.000001795 0.000020433 -0.000016196 -0.000009698 -0.000020912 0.000003188 0.000015126 0.000015522 0.000009869 0.000002655 0.000011644 0.000016271 -0.000028462 -0.000013669 -0.000001445 -0.000015754 -0.000001640 -0.000028491 0.000002473 0.000000587 -0.000009760 0.000003970 -0.000006096 -0.000006730 -0.000005014 -0.000020729 -0.000017922 -0.000005202 0.000026869 0.000006381 -0.000012963 -0.000007302 0.000004892 -0.000008084 -0.000021908 -0.000005455 -0.000009031 -0.000007840 0.000005151 -0.000000336 -0.000007042 0.000008793 -0.000001639 0.000012444 -0.000001291 0.000004366 0.000003584 0.000006327 -0.000008593 0.000028703 -0.000036565 -0.000000572 0.000004104 0.000002225 0.000001020 0.000000581 0.000008868 0.000002324 -0.000003645 0.000000881 0.000006548 298.2334999999998 AuxInfo=1/0/N:22,23,24,13,14,15,12,16,17,21,19,18,5,7,9,6,11,20,8,10,4,2,3,1/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:45ON2NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;;s4s5s7;;s2s9;s3;s6;s9s12;s7;s7;s11s14;s11s15;s9;s10;s1s18;s19s20;s3;s3;s1;s5;s5;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s22;s22;s23;s23;s23;s4;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000224870 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C20H21N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2334999999998 0 1 AuxInfo=1/0/N:22,23,24,13,14,15,12,16,17,21,19,18,5,7,9,6,11,20,8,10,4,2,3,1/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:45ON2NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;;s4s5s7;;s2s9;s3;s6;s9s12;s7;s7;s11s14;s11s15;s9;s10;s1s18;s19s20;s3;s3;s1;s5;s5;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s22;s22;s23;s23;s23;s4;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30393.inp" -scrdir="/scratch/" chk=000224870-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 000224870 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000286 0.000080 0.068133 0.025740 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.586700e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1844.1649817263 282 660 282 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 298.2334999999998 AuxInfo=1/0/N:22,23,24,13,14,15,12,16,17,21,19,18,5,7,9,6,11,20,8,10,4,2,3,1/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:45ON2NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;;s4s5s7;;s2s9;s3;s6;s9s12;s7;s7;s11s14;s11s15;s9;s10;s1s18;s19s20;s3;s3;s1;s5;s5;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s22;s22;s23;s23;s23;s4;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.630410 0.000000 10.931330 7.037131 0.000000 9.397009 4.496536 6.643514 0.000000 7.928251 2.463731 6.656762 2.413332 0.000000 6.440029 1.351270 7.111305 3.285694 1.525397 0.000000 9.009777 3.949583 4.288242 2.511995 2.600258 3.382871 0.000000 8.744462 3.530403 5.780498 1.320914 1.534339 2.544252 1.492325 0.000000 3.770671 2.489545 8.637717 5.679972 4.339789 2.814435 5.693995 5.134028 0.000000 4.244686 1.388393 7.819624 5.538442 3.743965 2.353320 5.075541 4.701423 1.447536 0.000000 10.148100 5.868489 1.395808 5.271509 5.296221 5.813453 2.892435 4.384703 7.539291 6.751961 0.000000 6.207605 2.445562 7.962394 3.391096 2.563222 1.437460 4.170782 3.161190 2.446035 2.784441 6.662539 0.000000 5.002898 2.852696 8.676765 4.704654 3.839412 2.446604 5.270483 4.454084 1.434665 2.457770 7.469090 1.393603 0.000000 8.348719 3.473415 3.748675 3.772589 2.994342 3.427178 1.424376 2.548487 5.404185 4.522803 2.469783 4.471235 5.350422 0.000000 10.185091 5.346831 3.743969 3.034112 3.904857 4.733978 1.424123 2.541405 6.929966 6.407514 2.465631 5.337503 6.416258 2.428667 0.000000 8.951377 4.600074 2.466770 4.967772 4.392809 4.750043 2.470033 3.841434 6.400863 5.477614 1.432180 5.749149 6.492570 1.403853 2.809510 0.000000 10.701690 6.151246 2.466349 4.429473 5.062326 5.773331 2.472666 3.837627 7.745661 7.127996 1.434403 6.453730 7.405814 2.816689 1.401606 2.448228 0.000000 2.487592 3.780199 9.615972 7.040013 5.769593 4.244508 7.008439 6.529890 1.431703 2.493302 8.620951 3.775434 2.518953 6.625862 8.194524 7.484647 8.917769 0.000000 3.674325 2.426645 8.127294 6.826396 4.888764 3.657034 6.010372 5.864405 2.478212 1.433792 7.229781 4.218232 3.768177 5.172103 7.320289 5.873174 7.847713 2.850611 0.000000 1.402320 4.235662 9.833371 8.049133 6.527507 5.044927 7.669983 7.367719 2.448507 2.847865 8.962789 4.893402 3.781951 7.045191 8.884100 7.742123 9.462673 1.400871 2.450408 0.000000 2.382080 3.705036 9.133642 7.956411 6.155634 4.809041 7.231983 7.081046 2.841219 2.456429 8.321809 5.073326 4.274444 6.404556 8.491961 7.008972 8.973787 2.464424 1.391272 1.434747 0.000000 10.660878 7.212912 1.469010 7.654149 7.265343 7.552393 5.182474 6.641107 8.796054 7.860405 2.481658 8.497243 9.069080 4.282276 4.946948 2.878511 3.808718 9.650141 7.904984 9.656349 8.823349 0.000000 12.214036 8.325167 1.468656 7.302440 7.705136 8.257541 5.183901 6.638887 9.849407 9.127652 2.483233 9.003322 9.763032 4.952691 4.280120 3.809050 2.878547 10.834214 9.515508 11.127836 10.504520 2.541354 0.000000 1.464416 6.534007 11.834496 9.858147 8.645750 7.122245 9.746771 9.375832 4.314166 5.161981 11.016116 6.603283 5.262826 9.244561 10.862652 9.903659 11.444923 2.883292 4.895137 2.448199 3.727938 11.669557 13.042741 0.000000 8.454711 3.209938 7.612851 2.461460 1.104022 2.154367 3.447887 2.126384 4.809604 4.386526 6.238640 2.803151 4.124813 4.036340 4.595845 5.424025 5.854549 6.220388 5.581115 7.070504 6.797063 8.285420 8.585716 9.084626 0.000000 8.138862 2.512184 6.381764 3.276104 1.101647 2.146235 2.763674 2.194481 4.802320 3.897375 5.090627 3.454155 4.589436 2.768891 4.089709 4.066776 5.065345 6.191290 4.786946 6.743787 6.142316 6.853167 7.514781 9.010100 1.793867 0.000000 7.166318 3.409290 8.222131 2.796231 2.738814 2.181562 4.216229 3.004333 3.454989 3.876925 6.881154 1.094419 2.181401 4.843664 5.207006 6.147232 6.441995 4.692494 5.310515 5.895921 6.154889 8.921901 9.131584 7.431586 2.695304 3.793248 0.000000 5.183278 3.949373 9.458393 5.209161 4.729770 3.449608 6.061010 5.191531 2.194530 3.459781 8.262335 2.168805 1.096696 6.267898 7.089558 7.383385 8.101845 2.767321 4.664747 4.157971 4.939728 9.907264 10.467378 5.131935 4.887263 5.570845 2.533704 0.000000 7.510008 2.519870 4.619027 4.071059 2.624659 2.776146 2.186292 2.772571 4.637113 3.594182 3.450539 3.991705 4.770057 1.095986 3.430354 2.154379 3.912466 5.854464 4.173595 6.188132 5.461268 4.894619 5.918621 8.478896 3.708562 2.249978 4.566190 5.776381 0.000000 10.855298 6.003707 4.613164 2.756853 4.257667 5.186831 2.188023 2.762695 7.449818 7.071794 3.446507 5.598011 6.745234 3.432189 1.097805 3.906908 2.149008 8.735044 8.104583 9.547083 9.263562 5.912621 4.889882 11.434250 4.728456 4.605667 5.250415 7.305929 4.352569 0.000000 8.645474 4.717639 2.722815 5.899089 4.991182 5.158660 3.446294 4.700910 6.490181 5.444575 2.196826 6.227112 6.814606 2.153243 3.902671 1.093469 3.449850 7.452416 5.567769 7.509934 6.638562 2.530558 4.185410 9.700079 6.053917 4.530416 6.774783 7.748502 2.450763 5.000185 0.000000 11.679914 7.216951 2.722140 5.077389 6.017097 6.774022 3.449825 4.695575 8.731834 8.178775 2.199492 7.363837 8.321758 3.909915 2.154510 3.449894 1.093646 9.885180 8.915144 10.462372 10.014904 4.184933 2.530409 12.375442 6.729984 6.063283 7.253677 8.949410 5.005818 2.446843 4.372915 0.000000 2.789924 4.664282 10.333945 7.402497 6.407016 4.898736 7.632232 7.066605 2.180952 3.477490 9.325062 4.134032 2.750225 7.394133 8.744875 8.275469 9.515334 1.095088 3.945605 2.184265 3.467548 10.445742 11.481935 2.590271 6.761942 6.958343 4.879276 2.544679 6.704927 9.190153 8.318145 10.431776 0.000000 4.553819 2.620736 7.750382 7.034199 4.938353 3.967587 5.934869 5.940275 3.459774 2.171830 6.923696 4.826724 4.627384 4.930547 7.241002 5.513408 7.666431 3.944629 1.094199 3.453541 2.172313 7.412353 9.184920 5.865311 5.684019 4.593471 5.888444 5.600811 3.888441 8.100344 5.078570 8.747858 5.039522 0.000000 2.542287 4.600508 9.578056 8.939787 7.063856 5.789705 8.044333 7.999664 3.934659 3.460052 8.882534 6.145655 5.368360 7.094058 9.284355 7.555022 9.659234 3.436007 2.176311 2.174642 1.094193 9.108306 10.975294 4.004457 7.729798 6.936674 7.232202 6.013224 6.143822 10.114277 7.045029 10.698972 4.349196 2.537515 0.000000 11.539954 8.301318 2.109209 8.640064 8.349574 8.645760 6.199420 7.675022 9.826763 8.910468 3.386973 9.564710 10.112426 5.366426 5.825784 3.963618 4.575419 10.630030 8.901813 10.594226 9.760970 1.101326 2.576313 12.541396 9.359545 7.936679 9.971984 10.925410 5.995940 6.721063 3.618826 4.735583 11.409946 8.396959 9.987591 0.000000 9.759724 6.780073 2.143842 7.666036 7.160378 7.221918 5.229849 6.626359 8.140744 7.257077 2.822141 8.094545 8.514051 4.206316 5.176993 2.873493 4.182010 8.881705 7.218849 8.824075 8.026046 1.108942 3.283785 10.754265 8.229723 6.811268 8.604080 9.326544 4.676773 6.186975 2.327504 4.684785 9.665323 6.788875 8.278306 1.787202 0.000000 10.662239 6.998737 2.143498 7.726773 7.067565 7.429647 5.219509 6.619037 8.793178 7.720101 2.815127 8.515085 9.134266 4.193761 5.164853 2.865316 4.170347 9.688438 7.682333 9.627249 8.670021 1.108885 3.285315 11.762348 8.063947 6.502188 8.989548 10.048482 4.670460 6.167071 2.328238 4.666814 10.558108 7.060783 8.906134 1.787240 1.792874 0.000000 12.906285 8.648394 2.145076 7.226386 7.742622 8.483897 5.239448 6.634546 10.330003 9.576913 2.828928 9.271345 10.155854 5.185467 4.212138 4.183320 2.881014 11.406284 10.037530 11.757653 11.112566 3.278363 1.109236 13.745848 8.533204 7.520140 9.316077 10.875528 6.192575 4.678568 4.681275 2.332662 12.061975 9.672501 11.619333 3.337607 4.163546 3.754164 0.000000 12.158579 8.450313 2.143272 7.123568 7.797485 8.275061 5.217618 6.607853 9.758324 9.187999 2.815441 8.856683 9.574650 5.172145 4.189520 4.172643 2.861578 10.709907 9.673122 11.094533 10.605444 3.291298 1.108844 12.879025 8.658197 7.762541 8.911330 10.183857 6.176719 4.663747 4.673653 2.326230 11.267654 9.464102 11.136606 3.361678 3.769032 4.170588 1.793557 0.000000 12.756517 9.130685 2.108291 8.379216 8.674772 9.168196 6.199937 7.672906 10.624884 9.867272 3.387362 9.940321 10.633324 5.830194 5.363686 4.574956 3.963369 11.538594 10.133637 11.734371 11.063267 2.575443 1.101254 13.617846 9.585495 8.427358 10.124803 11.346223 6.726144 5.991106 4.735173 3.618752 12.206430 9.754332 11.448629 2.133780 3.341700 3.356523 1.786780 1.786369 0.000000 10.018799 5.292306 6.325323 1.043746 3.342079 4.146729 2.618692 1.973520 6.376282 6.282146 5.018502 4.171817 5.387723 4.004029 2.625125 4.995717 3.969675 7.683808 7.541873 8.701008 8.638712 7.470822 6.800391 10.436747 3.490913 4.112638 3.542357 5.802844 4.534982 2.059800 6.011413 4.442416 7.997038 7.749245 9.611760 8.388020 7.535386 7.662563 6.697260 6.511222 7.892374 0.000000 2.049637 7.521933 12.645144 10.942367 9.695360 8.175854 10.755275 10.434173 5.380162 6.137426 11.894113 7.696619 6.361305 10.190892 11.860972 10.778732 12.386437 3.955314 5.710443 3.326654 4.431183 12.395251 13.858507 1.099690 10.148591 10.016699 8.531163 6.220248 9.416504 12.460694 10.506042 13.312252 3.683966 6.603275 4.464761 13.225264 11.442032 12.487914 14.600507 13.703999 14.380417 11.511323 0.000000 2.131705 6.537129 11.404988 9.500695 8.521609 7.005895 9.404448 9.083554 4.233204 5.213418 10.606157 6.375618 5.021552 8.971566 10.425418 9.591364 10.979018 2.865789 5.127888 2.767378 4.097295 11.308617 12.540976 1.107567 9.002777 8.970744 7.134613 4.782747 8.308928 10.961933 9.449739 11.857281 2.378984 6.136249 4.505084 12.156229 10.377758 11.500808 13.272093 12.296367 13.118412 9.988642 1.805722 0.000000 2.131811 6.544766 12.314133 9.726642 8.525729 7.013129 9.871223 9.336507 4.240980 5.220181 11.400077 6.384501 5.031163 9.480608 11.028442 10.271351 11.730228 2.872525 5.132062 2.770876 4.099428 12.237004 13.522232 1.107536 8.835355 8.945557 7.147203 4.793658 8.689566 11.529123 10.145739 12.670631 2.386141 6.138748 4.504155 13.156353 11.374974 12.294583 14.162184 13.354187 14.162118 10.362087 1.805511 1.809473 0.000000 C20H21N3O 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 0 298.2334999999998 AuxInfo=1/0/N:22,23,24,13,14,15,12,16,17,21,19,18,5,7,9,6,11,20,8,10,4,2,3,1/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:45ON2NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;;s4s5s7;;s2s9;s3;s6;s9s12;s7;s7;s11s14;s11s15;s9;s10;s1s18;s19s20;s3;s3;s1;s5;s5;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s22;s22;s23;s23;s23;s4;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3812727 0.1024505 0.0870609 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= 17391 NPrTT= 88977 LenC2= 13999 LenP2D= 43290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.64D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 264 264 264 264 264 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1012.51049768905 -1012.60641614561 -0.095918456556 -1012.75398164354 -0.147565497935 -1010.11536732344 2.638614320100 -1012.50420163435 -2.388834310908 -1012.81007119693 -0.305869562574 -1012.83277240584 -0.022701208911 -1012.83359512713 -0.000822721292 -1012.83390196325 -0.000306836120 -1012.83391970269 -0.000017739440 -1012.83392188405 -0.000002181356 -1012.83400480792 -0.000082923877 -1012.83400521522 -0.000000407294 -1012.83400513965 0.000000075562 -1012.83400567809 -0.000000538433 -1012.83400570605 -0.000000027965 -1012.83400570712 -0.000000001066 -1012.83400570743 -0.000000000307 -1012.83400570748 -0.000000000059 -1012.83400570750 -0.000000000012 -1012.83400571 20 1.007730008944e+03 -6.044545139969e+03 2.179816143591e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738172. IVT= 261064 IEndB= 261064 NGot= 939524096 MDV= 143118377 LenX= 143118377 LenY= 143038412 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= 39903 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= 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= 939523360 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807490510. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 9.34D+02 1.74D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 2.58D+02 2.02D+00. 135 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 1.29D+00 1.13D-01. 135 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 5.06D-04 2.55D-03. 93 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 7.20D-08 3.13D-05. 12 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 7.53D-12 1.77D-07. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 2.27D-15 4.65D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 648 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 266.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.867 10.547 288.412 4.451 -27.223 167.824 556.262 30.583 654.951 11.532 -102.009 333.010 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4735.600S Fri Dec 1 19:49:11 2017 -18.79655 -14.02927 -13.98830 -13.96594 -9.96804 -9.95347 -9.94770 -9.93986 -9.93780 -9.93579 -9.93478 -9.93359 -9.92084 -9.91382 -9.90827 -9.90733 -9.90533 -9.90348 -9.90240 -9.89976 -9.89932 -9.89615 -9.89543 -9.88752 -0.97214 -0.87281 -0.85869 -0.81387 -0.77121 -0.76110 -0.72723 -0.70089 -0.68227 -0.68065 -0.67049 -0.66234 -0.65635 -0.62694 -0.60609 -0.57360 -0.55301 -0.54236 -0.53911 -0.52931 -0.49089 -0.48154 -0.47687 -0.46809 -0.45138 -0.44054 -0.43917 -0.41985 -0.41946 -0.41576 -0.40516 -0.40090 -0.38997 -0.38761 -0.37908 -0.37461 -0.37015 -0.36879 -0.36634 -0.36152 -0.35288 -0.34565 -0.34451 -0.33576 -0.33094 -0.32470 -0.32002 -0.31506 -0.31014 -0.28922 -0.28500 -0.27665 -0.26876 -0.25723 -0.23533 -0.22146 -0.21270 -0.19830 -0.19586 -0.18848 -0.16554 -0.07506 -0.05767 -0.03749 -0.03096 -0.01413 0.02261 0.04169 0.04820 0.06490 0.07717 0.08309 0.08624 0.09149 0.10154 0.10922 0.11187 0.11930 0.12641 0.13134 0.13472 0.13639 0.13967 0.14166 0.15001 0.15435 0.16035 0.16522 0.16807 0.17393 0.17692 0.17934 0.18111 0.18705 0.18921 0.19336 0.20343 0.21109 0.21319 0.21512 0.22081 0.22319 0.22883 0.23320 0.23360 0.25191 0.25632 0.26064 0.27737 0.27921 0.28218 0.29036 0.29246 0.29631 0.30129 0.30717 0.31521 0.31941 0.32378 0.32545 0.32877 0.33156 0.33472 0.33671 0.34745 0.34877 0.35043 0.35650 0.36028 0.36447 0.37101 0.37613 0.37819 0.38266 0.38808 0.39246 0.40060 0.40362 0.40932 0.41098 0.41356 0.41861 0.42284 0.42991 0.43285 0.43593 0.43921 0.44213 0.46004 0.46399 0.46824 0.47273 0.47711 0.48928 0.50447 0.50984 0.51884 0.52918 0.54526 0.54957 0.55659 0.55992 0.57893 0.58405 0.59084 0.60681 0.61102 0.62766 0.62997 0.64200 0.65405 0.66418 0.67282 0.67500 0.68575 0.71253 0.72361 0.74255 0.75472 0.76756 0.77663 0.78218 0.78788 0.79720 0.79904 0.82285 0.83388 0.84896 0.86936 0.88960 0.90881 0.91552 0.94205 0.95568 0.95807 0.97495 0.98348 1.00687 1.00775 1.01092 1.02034 1.02494 1.03685 1.04537 1.05081 1.05366 1.05639 1.07807 1.08493 1.09307 1.09514 1.11263 1.12870 1.13450 1.15512 1.16891 1.17791 1.18227 1.19321 1.22967 1.24769 1.25294 1.30310 1.31125 1.32544 1.35906 1.39950 1.43686 1.45604 1.47597 1.49574 1.51952 1.56061 1.79569 22.27904 22.36206 22.48100 22.50997 22.52058 22.54449 22.56388 22.56499 22.57568 22.58369 22.59865 22.62120 22.67044 22.68246 22.70744 22.72085 22.75024 22.77013 22.78600 22.80662 31.54329 31.54627 31.57864 41.55722 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 O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.262773 -0.045150 -0.150455 -0.312645 -0.631468 0.158328 0.408157 0.003106 0.477315 -0.131167 0.407602 -0.324966 -0.321273 -0.406802 -0.381655 -0.391405 -0.388334 -0.543548 -0.316299 0.308046 -0.344759 -0.646157 -0.645558 -0.537149 0.247130 0.245054 0.275191 0.237673 0.283096 0.212957 0.237901 0.236189 0.245625 0.261173 0.254317 0.217050 0.237656 0.237153 0.235087 0.236211 0.217946 0.209905 0.246106 0.222544 0.223046 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N N N C C C C C C C C C C C C C C C C C C C C -0.262773 -0.045150 -0.150455 -0.102740 -0.139285 0.158328 0.408157 0.003106 0.477315 -0.131167 0.407602 -0.049775 -0.083599 -0.123707 -0.168697 -0.153505 -0.152145 -0.297923 -0.055126 0.308046 -0.090442 0.045702 0.043686 0.154548 0.00000 6.24749401e-01 -1.57750420e+00 -1.09596271e+00 3.42867070e+02 1.05466468e+01 2.88412377e+02 4.45071485e+00 -2.72228781e+01 1.67824297e+02 -13.3024 -5.8089 -3.2580 -0.0006 -0.0005 0.0001 14.5274 22.3863 34.6714 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.4071 22.3001 34.6669 47.5450 66.0380 79.8680 91.6644 112.1153 117.7805 134.9395 169.1074 176.9697 190.0255 202.8162 207.8021 231.2870 247.9966 280.3684 301.8942 309.0778 363.7840 388.8010 403.0919 408.8231 417.8922 434.8161 458.3725 483.0233 485.6331 492.5659 509.3947 527.3945 533.4280 572.1286 578.8768 631.8871 636.2549 656.9747 667.5290 719.6567 730.1669 758.7341 773.4988 792.8944 804.9035 813.7062 824.5236 840.0960 847.3385 880.3742 884.0313 908.2341 937.7628 941.9231 946.6425 970.4558 975.9361 976.8591 983.3471 990.1881 994.3100 1004.1207 1056.0589 1107.4758 1108.5075 1110.4605 1113.9138 1136.1953 1143.8880 1157.2905 1158.9599 1166.1481 1179.9265 1188.6028 1217.6354 1223.5270 1259.5127 1260.0262 1262.5383 1280.6155 1296.5273 1327.7416 1341.7952 1358.7677 1368.7575 1374.2710 1398.5490 1414.8353 1428.0862 1433.3337 1445.0496 1457.7077 1463.8397 1464.5180 1465.7342 1471.6626 1474.8697 1475.6858 1491.9888 1499.4017 1505.9559 1532.3702 1538.4228 1556.5463 1572.2005 1594.0552 1627.0376 1631.5383 2941.5792 2949.5528 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