Gaussian 09 GINC-KIMIK2020 CBGUSER 000215407 EM64L-G09RevD.01 23-Nov-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 314.2957999999998 0 1 AuxInfo=1/0/N:14,21,16,20,5,23,10,17,4,22,11,15,8,24,13,18,6,12,19,7,9,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,17.3,18.3,19.3,20.3,21.3/rA:47SONCCC3C3CC3C3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s3s5;s7;s6;s7;s9;s3;s10;s9;s11s14;s12;s2s12;s1s13;s15;s17s20;s19;s22;s1s23;s4;s4;s5;s5;s8;s8;s10;s3;s11;s13;s13;s14;s15;s16;s17;s18;s18;s20;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22620.inp" -scrdir="/scratch/" chk=000215407.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 000215407 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 32 16 14 12 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 1 1 31.9720718 15.9949146 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 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 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R48 R49 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 22 22 23 23 24 19 24 18 47 8 13 32 5 6 25 26 8 27 28 7 10 9 11 29 30 12 15 14 31 16 33 17 18 19 34 35 16 36 20 37 38 21 39 40 41 22 21 42 43 23 44 24 45 46 1.7493 1.7421 1.4352 0.9794 1.4897 1.4891 1.0264 1.5361 1.505 1.1097 1.1102 1.538 1.1075 1.109 1.4075 1.4058 1.4824 1.405 1.1158 1.1113 1.4077 1.4031 1.3949 1.0892 1.3949 1.0897 1.4014 1.5073 1.4876 1.1157 1.1211 1.3994 1.0888 1.3969 1.0903 1.0881 1.3963 1.0927 1.1099 1.1072 1.3619 1.3985 1.0887 1.0887 1.4469 1.0821 1.3596 1.0817 1.0753 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 19 18 8 8 13 5 5 5 6 6 25 4 4 4 8 8 27 4 4 7 6 6 9 3 3 3 5 5 29 7 7 12 6 6 14 7 7 16 9 9 17 3 3 3 19 19 34 10 10 16 9 9 20 11 11 14 12 12 21 2 2 2 12 12 40 1 1 13 15 15 21 17 17 20 19 19 23 22 22 24 1 1 23 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 47 13 32 32 6 25 26 25 26 26 8 27 28 27 28 28 7 10 10 9 11 11 5 29 30 29 30 30 12 15 15 14 31 31 16 33 33 17 18 18 19 34 35 34 35 35 16 36 36 20 37 37 14 38 38 21 39 39 12 40 41 40 41 41 13 22 22 21 42 42 20 43 43 23 44 44 24 45 45 23 46 46 93.13 110.1407 114.4212 109.9567 109.8396 111.1965 109.6316 109.9992 111.1357 109.6337 105.0694 112.1322 109.8353 109.7182 109.3089 110.5018 105.1066 121.9297 119.0811 118.9892 121.9134 119.9472 118.1394 115.4169 105.6095 109.9542 110.1402 109.5418 105.6854 121.1233 119.2049 119.6636 120.7797 119.5227 119.6976 120.475 119.4746 120.0503 119.6145 120.7926 119.5882 115.6601 108.3692 106.3863 111.5473 109.2204 105.0081 120.0485 119.9814 119.9701 120.2926 119.5128 120.1945 119.7581 120.1216 120.1203 120.4475 119.0729 120.4796 111.9463 102.6847 108.7534 111.2657 112.4747 109.2407 120.4245 109.7573 129.8174 120.0396 119.9588 120.0013 119.9358 119.9518 120.1124 113.4804 124.9382 121.5814 113.6675 121.3505 124.9814 109.9645 121.2197 128.8156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D118 D119 24 24 19 19 47 47 47 13 13 13 32 32 32 8 8 8 32 32 32 6 6 6 25 25 25 26 26 26 5 5 25 25 26 26 4 4 4 27 27 27 28 28 28 4 4 10 10 4 4 7 7 6 6 11 11 6 6 9 9 7 7 15 15 7 7 12 12 6 6 31 31 7 7 33 33 9 9 18 18 9 9 9 17 17 17 3 3 34 34 35 35 10 10 36 36 9 9 37 37 12 12 39 39 1 1 13 13 15 15 42 42 19 19 44 44 22 22 45 45 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 19 19 24 24 18 18 18 8 8 8 8 8 8 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 13 22 23 46 12 40 41 5 29 30 5 29 30 19 34 35 19 34 35 8 27 28 8 27 28 8 27 28 7 10 7 10 7 10 3 29 30 3 29 30 3 29 30 9 11 9 11 14 31 14 31 12 15 12 15 16 33 16 33 17 18 17 18 20 37 20 37 16 36 16 36 14 38 14 38 21 39 21 39 2 40 41 2 40 41 1 22 1 22 1 22 11 38 11 38 21 42 21 42 20 43 20 43 23 44 23 44 17 43 17 43 24 45 24 45 1 46 1 46 -179.6696 0.0397 -0.1188 179.7855 61.2943 -179.2662 -63.5993 -90.8378 147.2529 33.6702 33.3167 -88.5926 157.8247 70.9232 -55.1525 -167.6136 -53.2937 -179.3694 68.1695 -177.0032 -55.2551 59.8067 59.7023 -178.5496 -63.4878 -55.3581 66.39 -178.5482 -107.7706 72.2922 14.6587 -165.2785 130.3714 -49.5657 -79.8391 39.6062 155.4385 158.1121 -82.4426 33.3897 42.9086 162.354 -81.8138 -0.5358 179.4853 179.4015 -0.5774 -179.664 0.2543 0.3969 -179.6847 -84.0484 96.9881 95.9309 -83.0327 0.3779 -179.555 -179.6017 0.4653 -179.3487 1.4422 -0.3898 -179.599 178.632 -1.462 -0.347 179.5591 -0.0096 179.9531 -179.9278 0.0349 0.0138 -179.9875 179.9464 -0.0549 0.8239 -179.0968 -179.9573 0.122 -154.4683 91.2728 -31.6623 26.3224 -87.9365 149.1284 -118.4681 61.8882 5.9749 -173.6689 121.6019 -58.0419 -0.1984 179.8029 179.8389 -0.1598 0.6566 -179.1571 -179.2488 0.9375 -0.5185 179.5552 179.4011 -0.5252 0.0464 -179.9945 179.72 -0.3208 -0.2243 179.7018 179.5893 -0.4845 -0.142 -179.872 179.8973 0.1673 0.1657 -179.7293 179.8842 -0.0107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 261 282 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 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 94967 LenC2= 16754 LenP2D= 52173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.24D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00240 0.00296 0.00455 0.00523 0.00675 0.01077 0.01115 0.01168 0.01377 0.01485 0.01605 0.01654 0.01816 0.01849 0.01936 0.02041 0.02068 0.02077 0.02079 0.02091 0.02094 0.02101 0.02118 0.02119 0.02122 0.02127 0.02133 0.02139 0.02190 0.02281 0.02306 0.03716 0.03910 0.04099 0.04383 0.04648 0.04768 0.05222 0.05433 0.05879 0.06256 0.07035 0.07262 0.08231 0.09476 0.10036 0.10644 0.11954 0.11998 0.12921 0.13070 0.13747 0.13939 0.14158 0.15111 0.15962 0.15971 0.15987 0.15999 0.15999 0.16000 0.16001 0.16001 0.16003 0.16040 0.16053 0.21260 0.21702 0.21993 0.22006 0.22035 0.22185 0.22269 0.22457 0.22578 0.22881 0.23959 0.24391 0.24431 0.24603 0.24836 0.24973 0.24999 0.27005 0.28360 0.29285 0.29633 0.30401 0.31367 0.31538 0.31726 0.31944 0.32054 0.32156 0.32518 0.32616 0.32692 0.32875 0.32892 0.32969 0.33203 0.33652 0.34005 0.34505 0.34645 0.34760 0.34836 0.34892 0.34956 0.34969 0.35002 0.35135 0.35741 0.35844 0.36539 0.37788 0.39846 0.40421 0.41357 0.41616 0.42301 0.43108 0.44147 0.44884 0.45297 0.45696 0.45767 0.45843 0.46183 0.48651 0.49281 0.51283 0.52607 0.55412 RFO step: Lambda=-4.64509212D-08. 1 2 0.00156486 0.00000087 0.00000040 0.00000003 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 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 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 D118 D119 3.43521 3.39146 2.78106 1.87308 2.79164 2.79265 1.93870 2.93679 2.88246 2.08827 2.09890 2.94113 2.09538 2.08850 2.70127 2.68425 2.84105 2.68867 2.09897 2.09222 2.70029 2.68455 2.66427 2.07318 2.66463 2.07160 2.68084 2.88710 2.88138 2.09143 2.09190 2.67182 2.07076 2.66729 2.07109 2.07038 2.66788 2.07023 2.08730 2.09491 2.62452 2.67166 2.07118 2.07093 2.72869 2.06747 2.61842 2.06593 2.05697 1.58371 1.89576 2.07471 1.98377 1.97468 1.97612 1.89568 1.88862 1.91441 1.91573 1.87010 1.95916 1.90860 1.91428 1.88867 1.92319 1.86746 2.14055 2.07373 2.06827 2.14800 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0.00015 0.00000 0.00007 0.00017 0.00003 0.00016 0.00026 0.00011 -0.00017 0.00006 -0.00029 -0.00006 -0.00003 -0.00007 0.00009 0.00005 0.00037 0.00044 0.00015 0.00022 0.00000 -0.00005 0.00021 0.00016 0.00009 -0.00006 0.00002 -0.00013 -0.00017 -0.00007 -0.00010 0.00000 -0.00004 0.00005 -0.00001 0.00009 0.00005 0.00010 0.00010 0.00015 0.00004 0.00010 0.00019 0.00025 -0.00026 -0.00036 -0.00028 -0.00041 -0.00051 -0.00043 -0.00008 -0.00040 0.00000 -0.00031 -0.00018 -0.00049 -0.00003 -0.00008 -0.00012 -0.00017 0.00011 0.00013 0.00001 0.00003 -0.00003 0.00000 -0.00009 -0.00006 -0.00008 0.00014 0.00021 0.00043 -0.00004 -0.00008 -0.00007 -0.00010 0.00010 0.00006 -0.00012 -0.00017 -0.00008 -0.00004 -0.00003 0.00001 -0.00010 -0.00006 -0.00007 0.00000 -0.00006 -0.00003 0.00001 -0.00008 0.00001 0.00000 0.00002 0.00008 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00003 -0.00001 -0.00003 0.00000 -0.00003 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 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0.00027 0.00029 0.00031 0.00025 0.00026 0.00036 0.00030 0.00032 -0.00085 -0.00081 -0.00082 -0.00078 -0.00088 -0.00085 -0.00013 -0.00014 -0.00012 -0.00011 -0.00012 -0.00010 -0.00013 -0.00014 -0.00012 0.00019 0.00010 0.00015 0.00006 -0.00014 -0.00010 -0.00011 -0.00007 -0.00007 0.00001 0.00002 0.00009 0.00000 0.00006 -0.00008 -0.00002 0.00009 0.00015 0.00001 0.00007 -0.00008 -0.00005 0.00000 0.00002 0.00009 -0.00001 0.00005 -0.00005 -0.00002 -0.00002 -0.00008 -0.00008 0.00000 -0.00003 -0.00006 -0.00009 -0.00029 -0.00022 -0.00022 -0.00023 -0.00016 -0.00016 -0.00080 -0.00064 -0.00087 -0.00071 -0.00087 -0.00071 -0.00003 -0.00003 0.00007 0.00007 -0.00002 0.00001 -0.00004 -0.00001 -0.00003 -0.00004 0.00001 0.00000 0.00016 0.00006 0.00001 -0.00009 0.00003 0.00005 0.00000 0.00001 -0.00020 -0.00008 -0.00010 0.00002 0.00014 0.00010 0.00002 -0.00001 -0.00019 -0.00011 -0.00009 -0.00002 -0.00017 -0.00018 -0.00004 -0.00008 0.00005 0.00004 0.00002 0.00006 0.00001 0.00001 0.00000 -0.00001 -0.00005 0.00005 0.00002 0.00001 0.00005 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00001 0.00006 0.00002 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00007 -0.00001 0.00002 -0.00001 0.00000 0.00005 0.00004 0.00020 0.00009 0.00022 0.00019 0.00007 -0.00007 -0.00005 -0.00005 -0.00011 -0.00003 0.00003 0.00003 -0.00009 0.00013 -0.00007 -0.00001 0.00003 -0.00001 0.00016 -0.00004 -0.00012 0.00018 -0.00001 -0.00004 -0.00004 -0.00004 -0.00007 -0.00008 0.00012 -0.00004 0.00003 0.00003 -0.00006 0.00004 -0.00002 -0.00003 0.00001 -0.00003 0.00002 0.00001 0.00005 0.00010 -0.00007 0.00002 -0.00012 -0.00001 -0.00003 0.00004 0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00003 0.00002 0.00003 -0.00005 0.00001 0.00000 0.00008 0.00004 -0.00009 -0.00004 0.00003 0.00003 -0.00006 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00005 0.00010 -0.00005 -0.00003 -0.00011 0.00013 -0.00001 0.00007 -0.00006 -0.00016 -0.00003 -0.00002 -0.00002 0.00023 0.00028 0.00027 0.00071 0.00063 0.00074 0.00144 0.00137 0.00148 0.00042 0.00047 0.00054 -0.00026 -0.00021 -0.00014 0.00004 -0.00008 -0.00013 -0.00008 -0.00019 -0.00025 0.00005 -0.00006 -0.00012 -0.00173 -0.00158 -0.00155 -0.00139 -0.00174 -0.00158 -0.00008 0.00000 -0.00012 -0.00004 0.00005 -0.00008 0.00003 0.00012 -0.00001 0.00002 0.00016 -0.00014 0.00000 -0.00017 -0.00017 -0.00002 -0.00002 0.00030 0.00045 0.00017 0.00031 0.00000 0.00001 0.00013 0.00014 0.00018 0.00008 0.00004 -0.00006 -0.00024 -0.00012 -0.00010 0.00002 0.00005 0.00004 0.00005 0.00004 0.00003 0.00008 0.00002 0.00007 0.00004 0.00006 0.00013 0.00015 -0.00055 -0.00058 -0.00050 -0.00064 -0.00067 -0.00059 -0.00088 -0.00104 -0.00087 -0.00102 -0.00104 -0.00120 -0.00006 -0.00010 -0.00004 -0.00009 0.00009 0.00015 -0.00004 0.00002 -0.00006 -0.00004 -0.00008 -0.00006 0.00008 0.00020 0.00022 0.00034 -0.00001 -0.00003 -0.00007 -0.00009 -0.00009 -0.00002 -0.00022 -0.00015 0.00006 0.00007 -0.00001 -0.00001 3.43502 3.39136 2.78097 1.87307 2.79147 2.79247 1.93866 2.93670 2.88252 2.08831 2.09892 2.94119 2.09539 2.08851 2.70127 2.68424 2.84099 2.68872 2.09899 2.09223 2.70035 2.68455 2.66429 2.07317 2.66462 2.07160 2.68080 2.88711 2.88144 2.09145 2.09193 2.67182 2.07076 2.66730 2.07110 2.07038 2.66789 2.07023 2.08729 2.09493 2.62452 2.67165 2.07118 2.07092 2.72876 2.06746 2.61844 2.06592 2.05697 1.58376 1.89580 2.07491 1.98386 1.97489 1.97632 1.89575 1.88855 1.91436 1.91568 1.86999 1.95913 1.90862 1.91431 1.88857 1.92332 1.86739 2.14053 2.07376 2.06826 2.14816 2.07996 2.05499 2.04195 1.88855 1.87215 1.88833 1.90522 1.85967 2.13650 2.07325 2.07260 2.12679 2.07283 2.08357 2.12061 2.07060 2.09178 2.08475 2.12208 2.07591 2.05183 1.88451 1.86727 1.90792 1.88712 1.85558 2.08652 2.09685 2.09980 2.11868 2.06883 2.09556 2.08368 2.09698 2.10248 2.11403 2.06500 2.10411 1.97162 1.80576 1.93766 1.94280 1.92371 1.87731 2.10144 1.92030 2.26090 2.08850 2.09460 2.10008 2.08757 2.09509 2.10050 1.99561 2.13993 2.14752 1.98248 2.15569 2.14498 1.94261 2.08329 2.25727 3.10450 -0.00503 0.00245 3.13756 1.03225 3.13517 -1.13896 -1.53630 2.60991 0.60978 0.85586 -1.28112 3.00194 1.11109 -1.05601 -3.04701 -1.28467 2.83142 0.84042 -3.12439 -1.02822 1.01455 1.02768 3.12385 -1.11656 -0.99674 1.09943 -3.14098 -2.01358 1.08915 0.10711 -3.07334 2.15720 -1.02325 -1.16106 0.97604 2.99315 3.01435 -1.13174 0.88537 0.97809 3.11518 -1.15089 -0.05976 3.06846 3.12058 -0.03438 -3.08843 0.04980 0.01593 -3.12903 -1.17036 2.01565 1.98443 -1.11275 0.02781 -3.13514 -3.12645 -0.00621 -3.11960 -0.01068 -0.02240 3.08652 3.11756 -0.04050 0.01873 -3.13933 0.01034 -3.13551 -3.12787 0.00947 -0.00146 3.13060 -3.12144 0.01062 0.00923 3.14131 -3.10055 0.03153 -2.62855 1.63185 -0.44974 0.48052 -1.54226 2.65934 -1.81152 1.29101 0.34379 -2.83686 2.35684 -0.82382 -0.01762 3.13354 3.12824 -0.00379 -0.00137 3.14095 -3.12625 0.01607 0.00831 -3.14146 -3.12356 0.00985 0.00645 3.13180 -3.09929 0.02607 -0.01225 3.13755 3.12862 -0.00477 -0.00479 -3.13764 -3.13007 0.02027 0.00068 -3.13361 3.13359 -0.00070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000010 0.006578 0.001565 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.743034e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 22 22 23 23 24 19 24 18 47 8 13 32 5 6 25 26 8 27 28 7 10 9 11 29 30 12 15 14 31 16 33 17 18 19 34 35 16 36 20 37 38 21 39 40 41 22 21 42 43 23 44 24 45 46 1.8178 1.7947 1.4717 0.9912 1.4773 1.4778 1.0259 1.5541 1.5253 1.1051 1.1107 1.5564 1.1088 1.1052 1.4295 1.4204 1.5034 1.4228 1.1107 1.1072 1.4289 1.4206 1.4099 1.0971 1.4101 1.0962 1.4186 1.5278 1.5248 1.1067 1.107 1.4139 1.0958 1.4115 1.096 1.0956 1.4118 1.0955 1.1046 1.1086 1.3888 1.4138 1.096 1.0959 1.444 1.0941 1.3856 1.0932 1.0885 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 19 18 8 8 13 5 5 5 6 6 25 4 4 4 8 8 27 4 4 7 6 6 9 3 3 3 5 5 29 7 7 12 6 6 14 7 7 16 9 9 17 3 3 3 19 19 34 10 10 16 9 9 20 11 11 14 12 12 21 2 2 2 12 12 40 1 1 13 15 15 21 17 17 20 19 19 23 22 22 24 1 1 23 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 47 13 32 32 6 25 26 25 26 26 8 27 28 27 28 28 7 10 10 9 11 11 5 29 30 29 30 30 12 15 15 14 31 31 16 33 33 17 18 18 19 34 35 34 35 35 16 36 36 20 37 37 14 38 38 21 39 39 12 40 41 40 41 41 13 22 22 21 42 42 20 43 43 23 44 44 24 45 45 23 46 46 90.7398 108.6191 118.8722 113.6617 113.1407 113.2235 108.6147 108.2099 109.6875 109.7635 107.1489 112.2514 109.3545 109.68 108.2127 110.1909 106.9977 122.6443 118.8162 118.5029 123.0711 119.1753 117.7493 116.9844 108.2068 107.2687 108.1954 109.1635 106.555 122.4172 118.7817 118.7537 121.8539 118.7626 119.3832 121.4996 118.6374 119.8517 119.4468 121.5881 118.9393 117.5602 107.9719 106.9809 109.3199 108.1231 106.3238 119.5496 120.1425 120.3075 121.3895 118.5354 120.0683 119.3876 120.1483 120.4619 121.1237 118.3146 120.5594 112.9649 103.4622 111.0152 111.3122 110.2254 107.5639 120.4021 110.0236 129.5436 119.6623 120.0126 120.3251 119.6099 120.0406 120.3478 114.3428 122.603 123.0472 113.5891 123.5183 122.8906 111.3036 119.3593 129.3359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D117 D118 24 24 19 19 47 47 47 13 13 13 32 32 32 8 8 8 32 32 32 6 6 6 25 25 25 26 26 26 5 5 25 25 26 26 4 4 4 27 27 27 28 28 28 4 4 10 10 4 4 7 7 6 6 11 11 6 6 9 9 7 7 15 15 7 7 12 12 6 6 31 31 7 7 33 33 9 9 18 18 9 9 9 17 17 17 3 3 34 34 35 35 10 10 36 36 9 9 37 37 12 12 39 39 1 1 13 13 15 15 42 42 19 19 44 44 22 22 45 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 19 19 24 24 18 18 18 8 8 8 8 8 8 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 13 22 23 46 12 40 41 5 29 30 5 29 30 19 34 35 19 34 35 8 27 28 8 27 28 8 27 28 7 10 7 10 7 10 3 29 30 3 29 30 3 29 30 9 11 9 11 14 31 14 31 12 15 12 15 16 33 16 33 17 18 17 18 20 37 20 37 16 36 16 36 14 38 14 38 21 39 21 39 2 40 41 2 40 41 1 22 1 22 1 22 11 38 11 38 21 42 21 42 20 43 20 43 23 44 23 44 17 43 17 43 24 45 24 45 1 46 1 177.8841 -0.2864 0.1415 179.7703 59.1302 179.6161 -65.2733 -88.064 149.5003 34.8953 48.9542 -73.4814 171.9136 63.6365 -60.5319 -174.6116 -73.5911 162.2405 48.1608 -179.0169 -58.9086 58.1368 58.886 178.9943 -63.9603 -57.1122 62.9962 -179.9584 -115.2704 62.4938 6.2257 -176.0101 123.6982 -58.5376 -66.519 55.9225 171.5016 172.7118 -64.8467 50.7324 56.0386 178.4802 -65.9407 -3.4249 175.801 178.8042 -1.9699 -176.9441 2.863 0.9137 -179.2792 -67.0739 115.4623 113.6899 -63.7739 1.5935 -179.6309 -179.1395 -0.3639 -178.7498 -0.6169 -1.2853 176.8476 178.6369 -2.3136 1.0789 -179.8716 0.5893 -179.6538 -179.2166 0.5403 -0.0857 179.3655 -178.8466 0.6045 0.5263 179.9802 -177.6563 1.7976 -150.5735 93.5316 -25.7395 27.5686 -88.3263 152.4027 -103.7421 74.0287 19.7476 -162.4816 135.0966 -47.1326 -1.0062 179.5444 179.2373 -0.2121 -0.0835 179.9546 -179.1186 0.9194 0.4792 -179.9904 -178.9625 0.5679 0.365 179.4279 -177.5887 1.4742 -0.7013 179.7697 179.2605 -0.2684 -0.2691 -179.7722 -179.3273 1.1697 0.0354 -179.5463 179.542 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 314.2957999999998 AuxInfo=1/0/N:14,21,16,20,5,23,10,17,4,22,11,15,8,24,13,18,6,12,19,7,9,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,17.3,18.3,19.3,20.3,21.3/rA:47SONCCC3C3CC3C3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s3s5;s7;s6;s7;s9;s3;s10;s9;s11s14;s12;s2s12;s1s13;s15;s17s20;s19;s22;s1s23;s4;s4;s5;s5;s8;s8;s10;s3;s11;s13;s13;s14;s15;s16;s17;s18;s18;s20;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.667554 0.000000 3.888047 7.122729 0.000000 5.430738 5.118749 3.279565 0.000000 4.074577 6.553544 2.559580 1.536058 0.000000 6.023125 4.918793 4.630672 1.504986 2.509215 0.000000 6.421323 4.288326 5.286931 2.546858 3.519763 1.407462 0.000000 4.026701 7.210412 1.489722 2.550484 1.537992 3.881351 4.861318 0.000000 6.336912 3.712277 4.967308 2.987175 3.910871 2.526772 1.482444 4.974029 0.000000 6.627365 5.866620 5.588983 2.509585 3.165095 1.405821 2.423872 4.548841 3.800169 0.000000 7.319351 4.793744 6.635318 3.828980 4.695816 2.435004 1.404986 6.131883 2.477137 2.790211 0.000000 7.367119 2.439008 5.355597 3.545694 4.719903 3.362685 2.517247 5.524560 1.407695 4.625421 3.398220 0.000000 2.812197 8.253052 1.489096 4.418636 3.386893 5.578097 6.096984 2.504194 5.704145 6.499653 7.355092 6.264427 0.000000 7.499276 6.239704 6.872668 3.801025 4.434091 2.435010 2.801988 5.883195 4.283663 1.394942 2.416934 5.152614 7.687037 0.000000 5.572385 4.835465 4.874479 3.709661 4.151265 3.428960 2.489186 5.122196 1.403074 4.663329 3.267073 2.430063 5.252476 5.117662 0.000000 7.815394 5.764739 7.325914 4.319656 5.070345 2.815077 2.430522 6.565716 3.768520 2.420555 1.394856 4.651415 8.065405 1.399390 4.544333 0.000000 7.681579 2.798737 5.624191 4.577521 5.570522 4.636956 3.795209 6.133847 2.428022 5.959869 4.629025 1.401413 6.388448 6.515980 2.794625 5.951378 0.000000 8.408253 1.435189 6.012410 3.736818 5.178355 3.490992 2.945876 5.955951 2.534971 4.502551 3.656553 1.507314 7.145335 4.991194 3.818184 4.634492 2.514353 0.000000 1.749264 8.301102 2.519699 4.495437 3.397454 5.316597 5.625782 3.163393 5.247331 6.224788 6.730267 6.063671 1.487609 7.234630 4.524062 7.458824 6.223236 7.135315 0.000000 6.002073 5.019429 5.186502 4.713476 5.109916 4.688310 3.776852 5.788891 2.428412 5.990483 4.529235 2.804430 5.421199 6.486267 1.396894 5.863447 2.419638 4.311647 4.758453 0.000000 7.070900 4.173924 5.551535 5.080339 5.745043 5.182362 4.286904 6.260366 2.804761 6.540687 5.089944 2.428368 5.998807 7.086659 2.421387 6.464021 1.396337 3.803149 5.636069 1.398526 0.000000 2.554464 7.676529 3.255726 4.549324 3.786357 5.110441 5.072817 3.956661 4.474059 6.158980 6.084727 5.328258 2.581152 7.012084 3.497244 6.980203 5.367061 6.580295 1.361890 3.581420 4.594594 0.000000 2.549753 8.411692 4.551383 5.320804 4.508999 5.537569 5.351344 4.978357 4.912610 6.420527 6.086798 5.981518 3.802226 7.043333 3.761801 6.893314 6.102050 7.288022 2.349129 3.972761 5.227590 1.446874 0.000000 1.742143 9.467130 4.908039 5.794527 4.698449 6.021739 6.062294 5.102129 5.894803 6.674683 6.734719 7.050477 3.985271 7.290334 4.881214 7.317787 7.313129 8.253086 2.535306 5.272970 6.529556 2.349789 1.359649 0.000000 5.565751 4.475591 2.994713 1.109658 2.176268 2.168103 2.669394 2.794870 2.523608 3.426401 4.065329 2.803862 4.181285 4.592633 3.213239 4.849157 3.638735 3.184268 4.331667 3.972201 4.151024 4.219585 5.163815 5.856901 0.000000 6.221838 5.214203 3.658647 1.110183 2.181383 2.149486 3.318919 2.766626 3.840328 2.738010 4.493215 4.118650 4.968385 4.079436 4.723628 4.798738 5.162214 3.926244 5.299893 5.662687 5.850449 5.511203 6.360442 6.766554 1.761937 0.000000 4.314047 7.259435 3.461565 2.177238 1.107454 2.723938 3.905126 2.172159 4.619178 2.853894 4.861792 5.523548 4.136940 4.066660 4.910024 4.931106 6.500118 5.849293 4.063721 5.997822 6.711413 4.549632 5.037900 4.975465 3.094206 2.560106 0.000000 3.317017 6.741772 2.724944 2.176879 1.108985 2.758495 3.393299 2.188608 3.612890 3.543504 4.497997 4.627366 3.132627 4.610689 3.500585 5.011712 5.366157 5.375879 2.685102 4.446103 5.295000 2.863672 3.432390 3.675056 2.533841 3.098287 1.759674 0.000000 5.121054 7.029879 2.087792 2.660759 2.189120 4.090840 5.183212 1.115816 5.349175 4.669717 6.467984 5.680480 3.351316 6.059642 5.736044 6.839977 6.329421 5.847711 4.212946 6.391888 6.664841 4.960870 6.041943 6.214851 2.906167 2.417003 2.671793 3.096647 0.000000 3.667684 8.299504 2.141049 3.467567 2.178003 4.646718 5.687724 1.111261 5.909694 5.092984 6.868204 6.569517 2.597193 6.381446 5.946837 7.168357 7.184211 7.019921 3.242494 6.634939 7.220295 4.296324 5.169951 5.004014 3.859223 3.635876 2.353937 2.673432 1.774939 0.000000 6.665462 6.567843 5.525123 2.699176 3.094606 2.161429 3.411225 4.284989 4.683488 1.089203 3.879405 5.431037 6.473659 2.153530 5.507026 3.405774 6.729898 5.217152 6.361858 6.793909 7.324206 6.524349 6.864672 6.964523 3.759368 2.606374 2.518723 3.717184 4.272867 4.681756 0.000000 4.280009 6.228971 1.026436 2.930826 2.621338 4.201519 4.644726 2.077652 4.123490 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1.422780 6.244383 2.505284 2.801206 0.000000 7.083744 2.500893 5.158137 3.430568 4.723109 3.326175 2.570100 5.444017 1.428932 4.636053 3.585669 0.000000 2.904273 7.617943 1.477807 4.288719 3.445275 5.511942 6.041766 2.544508 5.667351 6.468192 7.318760 5.904051 0.000000 7.355833 6.417333 6.868295 3.850321 4.446261 2.473705 2.847321 5.937670 4.348959 1.409873 2.438013 5.262943 7.680199 0.000000 5.872410 4.898026 5.439287 4.041139 4.747454 3.615689 2.516944 5.712820 1.420605 4.812460 3.141936 2.452134 5.652460 5.173917 0.000000 7.676445 6.126442 7.357368 4.379991 5.140959 2.856930 2.471645 6.656417 3.819889 2.439864 1.410060 4.834993 8.053551 1.413868 4.477751 0.000000 7.469658 2.858376 5.544833 4.554031 5.679436 4.654672 3.856194 6.160276 2.459173 6.008084 4.781440 1.418639 6.087266 6.633321 2.809889 6.112292 0.000000 7.946312 1.471674 5.486922 3.415226 4.920536 3.372875 3.035357 5.568640 2.581287 4.467869 3.991869 1.527788 6.527367 5.156880 3.868424 4.962361 2.538541 0.000000 1.817834 7.826143 2.567864 4.356707 3.468332 5.235200 5.549830 3.215267 5.190057 6.175373 6.667307 5.745766 1.524761 7.206581 4.872924 7.420163 5.955653 6.633729 0.000000 6.346970 5.090549 5.816926 5.035535 5.706705 4.870371 3.828157 6.406083 2.469643 6.147261 4.463504 2.843652 5.856441 6.564104 1.411470 5.836068 2.442184 4.370140 5.135021 0.000000 7.136293 4.238927 5.860566 5.248152 6.116012 5.294556 4.353512 6.606092 2.851104 6.655052 5.145909 2.464977 6.064903 7.194905 2.442566 6.541660 1.411779 3.849120 5.674133 1.413781 0.000000 2.638620 7.338258 3.414129 4.482546 3.978251 5.077815 5.025629 4.115930 4.426534 6.157726 6.047015 5.063980 2.636326 7.025983 3.812571 6.972845 5.127028 6.198070 1.388835 3.917927 4.605198 0.000000 2.635852 8.156844 4.656012 5.188763 4.616299 5.430887 5.227409 5.067304 4.796241 6.339970 5.962842 5.727262 3.864593 6.973771 3.916328 6.797563 5.873063 6.960658 2.380575 4.149252 5.177524 1.443961 0.000000 1.794686 9.159239 4.940198 5.581394 4.667220 5.834369 5.875321 5.085995 5.747866 6.497908 6.534693 6.767086 4.061093 7.118970 5.019365 7.128536 7.078991 7.868908 2.570928 5.450443 6.495055 2.367751 1.385609 0.000000 5.192443 4.256500 2.859614 1.105063 2.175477 2.164146 2.676443 2.800633 2.565197 3.447196 4.092025 2.675730 3.888913 4.635557 3.464903 4.894296 3.607069 2.908754 3.998408 4.233900 4.289591 3.944642 4.829729 5.461028 0.000000 6.050681 4.697625 3.511341 1.110690 2.174306 2.169333 3.328198 2.782151 3.846587 2.822874 4.531342 3.888860 4.822010 4.177135 4.973461 4.880287 5.019402 3.425600 5.170286 5.902379 5.919068 5.434897 6.240173 6.594427 1.782863 0.000000 4.422669 6.985381 3.494961 2.187885 1.108826 2.812548 4.085683 2.174985 4.882567 2.849862 5.022893 5.533919 4.314562 4.101115 5.531904 5.042844 6.610449 5.577108 4.307071 6.613790 7.090870 4.893690 5.341651 5.167806 3.091032 2.520326 0.000000 3.138743 6.707013 2.843539 2.189392 1.105188 2.810193 3.578184 2.197983 3.959257 3.466923 4.631723 4.769535 3.239814 4.564073 4.232693 5.055002 5.623868 5.284884 2.792128 5.186427 5.809449 3.158164 3.591202 3.603417 2.533122 3.091943 1.779725 0.000000 5.021187 6.659533 2.107462 2.773088 2.176150 4.197367 5.354037 1.110725 5.618467 4.711644 6.618185 5.689124 3.403216 6.114217 6.363148 6.948933 6.461091 5.515680 4.273679 7.066430 7.105977 5.136751 6.137626 6.191564 3.090043 2.509862 2.517834 3.097951 0.000000 3.510061 7.912670 2.092648 3.525561 2.186186 4.746270 5.808378 1.107157 6.076570 5.189728 6.978608 6.465929 2.626027 6.483206 6.480152 7.278836 7.159279 6.651385 3.244813 7.179367 7.491365 4.385293 5.197068 4.933475 3.835786 3.748363 2.438270 2.565346 1.777724 0.000000 6.501293 6.424248 5.451025 2.710179 3.001372 2.172769 3.440692 4.273971 4.744756 1.097079 3.898276 5.401758 6.443870 2.170055 5.713520 3.431669 6.752000 5.084574 6.318844 7.005116 7.454180 6.535601 6.801940 6.802815 3.777881 2.710022 2.386090 3.548748 4.246284 4.762627 0.000000 4.478103 5.639434 1.025918 2.884176 2.798229 4.265803 4.810734 2.109819 4.380506 5.386229 6.213945 4.267824 2.104294 6.669778 4.808852 7.023570 4.580831 4.610634 2.947281 5.098809 4.985877 3.393230 4.704424 5.250690 2.240992 3.208320 3.826638 3.068777 2.536215 2.980940 5.435627 0.000000 7.726946 5.278672 7.367738 4.760293 5.708699 3.446907 2.172806 7.089747 2.673677 3.897390 1.096242 3.697408 7.899015 3.432753 2.987092 2.174592 4.675319 4.304645 7.155272 4.143009 4.868912 6.349023 6.168265 6.872056 4.781747 5.446482 6.016608 5.424368 7.514880 7.840828 4.994468 6.824625 0.000000 2.892671 8.588662 2.101921 4.993469 3.915757 6.243878 6.913403 2.802845 6.673158 7.043809 8.158331 6.946742 1.106735 8.276007 6.675002 8.774238 7.179102 7.483997 2.160175 6.927940 7.170203 3.474557 4.512128 4.399790 4.764349 5.426486 4.582464 3.773900 3.574876 2.454935 6.874142 2.971391 8.799963 0.000000 3.698718 7.627600 2.089227 4.963730 4.365796 6.198203 6.576006 3.441485 5.966654 7.278168 7.884284 6.015272 1.106984 8.481308 5.871235 8.748280 5.945186 6.694885 2.144849 5.813351 5.843734 2.881245 4.227495 4.646193 4.358109 5.454043 5.308347 4.178199 4.145247 3.639515 7.325127 2.353137 8.365404 1.771712 0.000000 8.006052 7.335245 7.660039 4.713067 5.148000 3.461675 3.943027 6.597247 5.444589 2.177179 3.434831 6.332330 8.481635 1.095800 6.244706 2.182544 7.713467 6.125272 8.026012 7.641711 8.289881 7.938072 7.826243 7.831270 5.592123 4.912665 4.599524 5.314597 6.705564 7.035463 2.498442 7.547007 4.343574 8.986372 9.341678 0.000000 5.509737 5.866505 5.770586 4.335712 4.787046 3.732011 2.691887 5.891698 2.169513 4.722642 3.010230 3.440021 5.842495 4.924868 1.095974 4.187881 3.905816 4.746415 4.834341 2.177965 3.437439 3.766098 3.480140 4.438281 3.977018 5.359690 5.444724 4.092868 6.643191 6.520081 5.635479 5.305087 2.856548 6.781228 6.190073 5.932325 0.000000 8.523189 6.878139 8.429640 5.475383 6.193847 3.952504 3.460887 7.723186 4.682362 3.436967 2.177244 5.690794 9.076199 2.184027 5.195381 1.095600 6.902355 5.832074 8.363413 6.501462 7.259288 7.851392 7.541600 7.843587 5.971453 5.957482 6.041528 6.053401 8.024882 8.306668 4.341501 8.097865 2.505997 9.791057 9.768859 2.522287 4.815608 0.000000 8.276231 2.486009 5.960985 5.164792 6.347756 5.403212 4.731331 6.656415 3.442705 6.728602 5.663812 2.164947 6.590540 7.403818 3.905260 6.943774 1.095517 2.703558 6.665768 3.440053 2.183114 5.937911 6.808188 8.013596 4.201337 5.437405 7.281649 6.422519 6.818816 7.692266 7.400152 4.947252 5.573269 7.659423 6.333051 8.458899 5.001162 7.731346 0.000000 7.613141 2.035369 4.750974 2.959995 4.409164 3.371259 3.468369 4.824651 3.140861 4.453910 4.619647 2.186512 5.929459 5.389909 4.408684 5.465732 3.060623 1.104553 6.260814 4.903657 4.355380 6.041896 6.963886 7.783592 2.455149 2.733714 5.080590 4.946042 4.633499 5.926606 4.854307 3.898203 5.108173 6.818992 6.107405 6.310100 5.251745 6.425682 3.104737 0.000000 8.183306 2.136563 5.973335 3.372136 4.916398 2.924860 2.623167 5.790426 2.712132 3.766153 3.337375 2.175805 7.053597 4.287567 4.100192 4.112162 3.414578 1.108576 7.062183 4.872758 4.600438 6.658359 7.267433 8.064228 3.208286 3.335433 5.381200 5.311178 5.708115 6.828359 4.436938 5.207957 3.759263 7.958034 7.366288 5.201160 4.801777 4.943040 3.714575 1.785496 0.000000 6.389369 6.149472 6.403919 5.908851 6.391390 5.734600 4.694006 7.056635 3.458485 6.952260 5.185600 3.939630 6.203065 7.297334 2.177407 6.511469 3.438679 5.465954 5.308304 1.096022 2.182838 3.967344 3.942404 5.275963 5.139140 6.838393 7.287909 5.729077 7.815052 7.724225 7.810944 5.777629 4.769449 7.232027 6.106473 8.346471 2.508852 7.090558 4.352065 5.983830 5.946862 0.000000 7.729948 4.863506 6.470882 6.228117 7.031626 6.368796 5.449370 7.374991 3.946967 7.740387 6.212147 3.454693 6.546638 8.290046 3.438907 7.614459 2.177874 4.715846 6.206869 2.182968 1.095887 5.113901 5.710960 7.074623 5.218692 6.862177 8.045844 6.708570 7.875702 8.232338 8.518743 5.595634 5.867506 7.637554 6.153812 9.384800 4.347891 8.299773 2.517413 5.171427 5.546834 2.520868 0.000000 3.698474 6.595908 3.509875 4.477189 4.323200 5.090398 4.868315 4.425600 3.978439 6.327328 5.953520 4.385476 2.960145 7.201346 3.357775 7.035535 4.225852 5.589706 2.182489 3.172438 3.650963 1.094060 2.237184 3.393629 3.709892 5.375678 5.345917 3.671069 5.322407 4.907123 6.790429 3.183277 6.155942 3.962120 2.890678 8.188475 3.598849 7.924787 4.981460 5.483551 6.185308 3.300670 4.085180 0.000000 3.692163 8.183780 5.542046 5.719373 5.371046 5.736314 5.262457 5.971692 4.716528 6.666056 5.816652 5.702641 4.834956 7.126518 3.589045 6.734230 5.747747 7.059793 3.406394 3.686552 4.868018 2.241343 1.093241 2.181806 5.303218 6.803899 6.091797 4.350239 7.006449 6.194770 7.269213 5.444110 5.830648 5.553530 5.084535 8.007081 3.047993 7.373505 6.729394 7.227021 7.351341 3.258054 5.349463 2.644348 0.000000 2.514217 10.002166 5.950681 6.364974 5.422499 6.442180 6.445925 5.956485 6.447304 6.942757 6.911846 7.575995 5.090393 7.400013 5.657689 7.376912 7.935915 8.687828 3.630970 6.148074 7.302308 3.424701 2.239817 1.088500 6.347988 7.386849 5.764531 4.344900 7.048951 5.715899 7.252715 6.291853 7.209036 5.326376 5.701526 8.019106 4.915022 7.977689 8.913109 8.663911 8.793380 5.878597 7.887055 4.408067 2.670327 0.000000 9.714928 0.991194 7.319001 5.422494 6.920687 5.182720 4.509029 7.545454 3.850215 6.155900 5.042117 2.681371 8.264718 6.543599 4.843496 6.051212 2.921839 2.019839 8.326058 4.981334 4.163413 7.699019 8.391190 9.445738 4.866331 5.412193 7.574619 7.204718 7.475688 8.634500 6.863435 6.369919 4.968069 9.272869 8.269068 7.463180 5.792740 6.682090 2.624412 2.870087 2.432541 5.993036 4.753167 6.934523 8.290967 10.233781 0.000000 0.2704828 0.1579873 0.1407928 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 277 279 279 279 279 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 94967 LenC2= 16780 LenP2D= 51998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.54D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 283 284 284 284 284 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1340.18828505989 -1340.29719274912 -0.108907689233 -1340.61432125419 -0.317128505069 -1340.62293058210 -0.008609327910 -1340.65942667288 -0.036496090777 -1340.66104115158 -0.001614478700 -1340.66113365557 -0.000092503987 -1340.66115938919 -0.000025733620 -1340.66116129665 -0.000001907462 -1340.66148961359 -0.000328316940 -1340.66149733312 -0.000007719528 -1340.66149567276 0.000001660361 -1340.66149761489 -0.000001942140 -1340.66149762422 -0.000000009329 -1340.66149762525 -0.000000001029 -1340.66149762533 -0.000000000076 -1340.66149762531 0.000000000016 -1340.66149763 17 1.335867327604e+03 -7.450584091961e+03 2.617594075949e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.28828594e-01 -2.90558997e-01 9.38605666e-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 42 43 44 45 46 47 16 8 7 6 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 1 1 0.012189916 0.041785014 0.011721644 -0.006112706 -0.010698419 -0.022469661 0.004460188 0.009026763 0.006399674 -0.000319087 -0.002221158 -0.008859689 0.001797979 0.004282010 0.006289978 0.000064990 0.001275536 -0.007731608 0.000464406 -0.004135789 0.000467437 0.001191176 0.005912851 -0.010280413 -0.000103341 0.003234819 0.003321308 0.000881525 0.004638326 -0.000526645 -0.000551364 -0.005787259 0.003391404 -0.003043921 0.004731429 -0.000902768 0.010896516 0.002154843 -0.023699981 -0.006920088 0.007756951 0.004718150 0.000894340 0.001372418 0.006838781 -0.007712237 -0.002470961 0.007534631 -0.001374873 -0.005887070 -0.009841451 -0.004012751 0.009467364 -0.001973618 0.004367627 0.005352067 -0.006927113 0.008822524 -0.003634535 0.005089544 0.006652052 -0.007311158 -0.003120323 -0.003796410 -0.023370752 0.012458749 -0.007431716 -0.021742963 -0.018758293 0.000559296 0.001381487 0.013989763 -0.000268448 0.000351685 0.002688053 0.001398130 0.002755409 0.001909762 -0.002572603 0.000883099 -0.001437856 -0.000022933 0.000897239 -0.002249664 -0.002404143 0.000457512 0.005359572 0.003108511 -0.004748808 -0.002003325 0.000472126 0.004834965 -0.001990940 -0.001077761 -0.003894938 -0.003956186 0.000054121 -0.004158977 0.000641321 -0.004039712 -0.005567519 -0.000028139 -0.004539430 0.002988827 0.004451065 -0.003269293 0.003186294 0.001887455 -0.000006512 0.001766922 0.002859122 -0.003769997 -0.001493859 0.003418373 -0.000971420 -0.000337062 -0.001362732 -0.001137909 0.001557295 0.005371279 0.003686318 0.005631994 0.003242140 0.004129005 -0.001922413 0.002854786 0.003111619 -0.003445939 -0.001766552 -0.000959377 -0.003393274 -0.006352954 -0.001289116 -0.006199735 0.005932555 0.000817721 0.002219243 0.008354158 -0.002312939 -0.007479773 0.005049207 0.041785014 0.007265121 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1340.67800832000 -1340.67802849829 -0.000020178289 -1340.67802805605 0.000000442236 -1340.67802862811 -0.000000572060 -1340.67802865046 -0.000000022351 -1340.67802865450 -0.000000004035 -1340.67802865481 -0.000000000311 -1340.67802865484 -0.000000000034 -1340.67802865491 -0.000000000068 -1340.67802865 9 1.334684423109e+03 -7.411388615907e+03 2.598819168398e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.111119 -18.761771 -13.978803 -9.947263 -9.934189 -9.929694 -9.925256 -9.921675 -9.919908 -9.917992 -9.917667 -9.917150 -9.911607 -9.911253 -9.909506 -9.909135 -9.907913 -9.907479 -9.907188 -9.906855 -9.904561 -9.903663 -9.898691 -9.888426 -7.712792 -5.734548 -5.729837 -5.724701 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1.120651 1.126874 1.139723 1.160610 1.171669 1.178537 1.200956 1.209829 1.218870 1.231794 1.244036 1.263460 1.279926 1.293567 1.299766 1.325454 1.338262 1.368790 1.412731 1.471219 1.476718 1.503313 1.506818 1.663759 5.114477 5.124514 5.235209 7.409603 22.299201 22.348882 22.443970 22.481505 22.536976 22.562892 22.577552 22.582301 22.592226 22.602309 22.619124 22.643042 22.663096 22.676253 22.692191 22.695323 22.707857 22.718547 22.734621 22.786983 22.798082 31.495325 41.495921 191.663469 121.095984 29.118784 22.049417 15.958272 15.958862 15.955499 15.955914 15.953501 15.953939 15.953774 15.954509 15.959289 15.955512 15.955792 15.954169 15.956441 15.955545 15.954483 15.954979 15.955196 15.954246 15.955214 15.956111 15.957113 18.391828 17.454022 17.460070 17.469600 2.536496 1.713923 1.592571 1.618068 1.497458 1.445221 1.557231 1.634824 1.566763 2.022513 1.652458 1.646031 1.593008 1.597217 1.538354 1.477814 1.442857 1.480509 1.413447 1.412154 1.523590 1.503481 1.135191 1.276132 1.261477 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57.412741 57.409209 57.403972 57.403007 57.398709 57.400178 57.406327 57.392096 57.401721 57.399518 57.395370 57.382247 57.398005 57.396841 57.388349 57.377526 57.392416 80.072824 105.849469 495.234894 1.334684423109D+03 PT13255.700S 2017-11-24T01:01:45.000+01:00 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 42 43 44 45 46 47 S O N C 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 H H 0.284049 -0.433090 -0.234184 -0.579410 -0.430474 0.378275 0.126011 -0.436702 0.138668 -0.408387 -0.385396 0.161882 -0.532622 -0.254012 -0.380387 -0.249482 -0.372474 -0.444234 -0.122691 -0.260731 -0.260049 -0.242894 -0.135134 -0.566011 0.212416 0.213488 0.214524 0.255851 0.211995 0.215159 0.244619 0.262658 0.255227 0.221620 0.247270 0.229677 0.270868 0.233065 0.280689 0.233171 0.222184 0.239159 0.234696 0.282618 0.246216 0.274055 0.338255 0.00000 -9.92969 -9.92526 -9.92167 -9.91991 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1.20096 1.20983 1.21887 1.23179 1.24404 1.26346 1.27993 1.29357 1.29977 1.32545 1.33826 1.36879 1.41273 1.47122 1.47672 1.50331 1.50682 1.66376 5.11448 5.12451 5.23521 7.40960 22.29920 22.34888 22.44397 22.48151 22.53698 22.56289 22.57755 22.58230 22.59223 22.60231 22.61912 22.64304 22.66310 22.67625 22.69219 22.69532 22.70786 22.71855 22.73462 22.78698 22.79808 31.49533 41.49592 191.66347 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 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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|46 H 1S|2S|47 H 1S|2S 0.74106 1.22733 0.97789 1.00758 1.09009 0.85575 1.80564 1.79910 1.79083 0.20985 0.21014 0.21145 0.78973 0.71602 0.60887 0.84349 0.56512 0.32225 1.13237 0.85946 0.94807 0.90751 1.27947 1.04219 1.11026 0.48873 0.26790 0.40733 1.15929 0.83115 0.83176 0.70199 0.93317 0.98748 1.13929 0.11829 0.15142 0.41026 1.17424 0.81408 0.71704 0.71549 0.87987 0.91375 0.88614 0.13152 0.16278 0.15326 1.17432 0.81412 0.72415 0.63763 0.87366 0.88708 0.88938 0.09721 0.15192 0.14082 1.17442 0.81379 0.75241 0.45965 0.84362 0.90504 0.82175 0.02833 -0.20403 0.04657 1.17435 0.81376 0.74659 0.50683 0.84991 0.90146 0.84778 0.07216 -0.14758 0.09431 1.17435 0.81424 0.72977 0.64442 0.87105 0.85046 0.90106 0.13222 0.13064 0.18039 1.17435 0.81375 0.74720 0.50358 0.84725 0.84463 0.90461 0.06203 0.05733 -0.12582 1.17437 0.81400 0.75096 0.55462 0.85060 0.92809 0.83827 0.12410 0.19813 0.15478 1.17440 0.81396 0.75274 0.55194 0.84394 0.93435 0.83061 0.11686 0.20849 0.15954 1.17440 0.81378 0.75048 0.46581 0.83868 0.84588 0.89470 0.05581 0.09519 -0.07133 1.17431 0.81422 0.72829 0.68020 0.83355 0.95350 0.85407 0.09279 0.27846 0.10810 1.17441 0.81413 0.75401 0.53992 0.85367 0.91774 0.83438 0.16074 0.05377 0.15289 1.17440 0.81394 0.75318 0.55479 0.83474 0.84566 0.92854 0.12007 0.12932 0.21701 1.17441 0.81415 0.75371 0.53334 0.85494 0.90790 0.84457 0.17453 -0.01273 0.20323 1.17438 0.81401 0.75000 0.55608 0.83002 0.84499 0.93798 0.11621 0.14648 0.19957 1.17436 0.81411 0.73807 0.67091 0.91957 0.84323 0.83879 0.18353 0.10687 0.14411 1.17453 0.81393 0.75262 0.56761 0.81970 0.86693 0.85169 0.30194 -0.00547 -0.06382 1.17441 0.81413 0.75328 0.53344 0.84724 0.84676 0.91343 0.19232 0.14078 0.04097 1.17441 0.81413 0.75349 0.54171 0.84483 0.85383 0.90581 0.16828 0.19340 -0.00323 1.17437 0.81413 0.75247 0.50167 0.80283 0.90879 0.90914 0.21093 0.05317 0.10212 1.17442 0.81422 0.75973 0.44416 0.79364 0.91647 0.89879 0.23791 0.06827 0.00697 1.17443 0.81421 0.75390 0.64827 0.82807 0.83952 0.92676 0.30297 0.06232 0.18695 0.51577 0.27897 0.51092 0.28893 0.51391 0.29078 0.51148 0.24196 0.51468 0.27944 0.51522 0.26828 0.51669 0.24897 0.50638 0.22680 0.51582 0.23455 0.51347 0.26515 0.51125 0.24703 0.51619 0.25673 0.51502 0.23763 0.51591 0.25522 0.51207 0.21234 0.51513 0.24905 0.51280 0.26503 0.51590 0.25464 0.51579 0.25319 0.51031 0.23244 0.51182 0.25058 0.50757 0.23025 0.48886 0.17341 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 46 47 S O N C 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 H H 0.227817 -0.443296 -0.264099 -0.548164 -0.390295 0.358470 0.140420 -0.428603 0.171076 -0.387923 -0.386840 0.136607 -0.517497 -0.255651 -0.371649 -0.248054 -0.369743 -0.433561 -0.079655 -0.256739 -0.246672 -0.229627 -0.114582 -0.537407 0.205261 0.200146 0.195312 0.246555 0.205888 0.216498 0.234345 0.266817 0.249632 0.221373 0.241725 0.227079 0.247347 0.228869 0.275589 0.235821 0.222173 0.229461 0.231021 0.257247 0.237595 0.262180 0.337733 0.00000 -3.07082921e-01 -4.01109973e-01 7.94546892e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7805 -1.0195 2.0195 2.3932 -151.5703 -139.9864 -155.2398 -6.0462 -5.9332 -1.3651 -2.6381 8.9458 -6.3076 -6.0462 -5.9332 -1.3651 -134.9836 -101.6355 35.0017 -42.6235 -43.8972 4.3074 -6.4600 -32.7190 -20.9504 4.4250 -5890.6121 -3569.4373 -2678.9089 -657.3602 -546.8555 -704.8233 -306.7740 -368.1988 -417.4912 -1471.5736 -1372.7409 -1043.7481 -97.6500 -83.1075 -279.0519 0 -1340.6780287 3.89E-9 1.637E-5 -1.9613903,6.6509536,-4.6895634,-4.49522,-4.4111549,-1.0149286 C01 [X(C21H23N1O1S1)] -0.3070829 -0.40111 0.7945469 @ -0.000012336 -0.000060710 -0.000027373 0.000026858 0.000011819 0.000036411 0.000008774 0.000031015 0.000032158 0.000025793 0.000022921 0.000022374 -0.000023568 -0.000013679 -0.000008244 -0.000019022 -0.000003560 0.000010879 0.000013585 0.000009010 -0.000036631 0.000020624 -0.000041750 -0.000026537 0.000006591 0.000006058 0.000034092 0.000005352 -0.000003923 -0.000001441 -0.000016949 0.000005453 0.000005613 0.000011562 -0.000024883 -0.000006203 -0.000039621 -0.000017101 -0.000014123 -0.000001060 0.000002929 -0.000006079 -0.000005022 0.000004733 -0.000010183 0.000004409 -0.000005494 -0.000004239 -0.000015622 0.000009040 0.000011360 -0.000014765 -0.000030150 -0.000037508 0.000016937 0.000043635 0.000058193 -0.000002716 0.000000579 -0.000006507 0.000004803 -0.000003085 0.000014473 -0.000002917 0.000004275 -0.000044068 -0.000000097 0.000010395 0.000042385 0.000008064 0.000042262 -0.000021105 0.000003971 -0.000010331 -0.000006881 -0.000002463 -0.000006998 -0.000006619 0.000004107 0.000005345 0.000000672 -0.000007307 -0.000000437 0.000004652 -0.000002461 -0.000002417 -0.000010932 -0.000001561 0.000002615 -0.000009258 0.000000441 -0.000000564 -0.000000747 -0.000006104 0.000001420 -0.000007612 0.000000684 0.000001687 0.000002040 0.000005810 0.000003352 -0.000001268 0.000011598 -0.000001682 -0.000002974 0.000002095 0.000003285 -0.000006787 0.000000432 0.000002934 0.000002035 0.000001944 0.000001782 -0.000002420 0.000003497 -0.000004147 0.000004101 -0.000002769 0.000003081 0.000004687 -0.000001613 -0.000001004 0.000010837 -0.000003551 0.000000388 0.000006049 -0.000002003 -0.000000446 0.000004984 0.000004683 0.000000637 0.000012299 -0.000001655 0.000001457 -0.000011386 -0.000003468 -0.000004747 -0.000000664 -0.000003966 0.000005001 -0.000002503 314.2957999999998 AuxInfo=1/0/N:14,21,16,20,5,23,10,17,4,22,11,15,8,24,13,18,6,12,19,7,9,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,17.3,18.3,19.3,20.3,21.3/rA:47SONCCC3C3CC3C3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s3s5;s7;s6;s7;s9;s3;s10;s9;s11s14;s12;s2s12;s1s13;s15;s17s20;s19;s22;s1s23;s4;s4;s5;s5;s8;s8;s10;s3;s11;s13;s13;s14;s15;s16;s17;s18;s18;s20;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000215407 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C21H23NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.2957999999998 0 1 AuxInfo=1/0/N:14,21,16,20,5,23,10,17,4,22,11,15,8,24,13,18,6,12,19,7,9,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,17.3,18.3,19.3,20.3,21.3/rA:47SONCCC3C3CC3C3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s3s5;s7;s6;s7;s9;s3;s10;s9;s11s14;s12;s2s12;s1s13;s15;s17s20;s19;s22;s1s23;s4;s4;s5;s5;s8;s8;s10;s3;s11;s13;s13;s14;s15;s16;s17;s18;s18;s20;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9857.inp" -scrdir="/scratch/" chk=000215407-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 000215407 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 32 16 14 12 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 1 1 31.9720718 15.9949146 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 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 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000187 0.000060 0.085619 0.025244 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.954343e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2137.2069638829 294 680 294 90 90 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 47 47 47 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 0 0 314.2957999999998 AuxInfo=1/0/N:14,21,16,20,5,23,10,17,4,22,11,15,8,24,13,18,6,12,19,7,9,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,17.3,18.3,19.3,20.3,21.3/rA:47SONCCC3C3CC3C3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s3s5;s7;s6;s7;s9;s3;s10;s9;s11s14;s12;s2s12;s1s13;s15;s17s20;s19;s22;s1s23;s4;s4;s5;s5;s8;s8;s10;s3;s11;s13;s13;s14;s15;s16;s17;s18;s18;s20;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.254548 0.000000 3.864940 6.583332 0.000000 5.216284 4.826581 3.196584 0.000000 3.974506 6.317217 2.586726 1.554080 0.000000 5.861176 4.822577 4.608269 1.525334 2.571238 0.000000 6.288809 4.395181 5.325721 2.592736 3.663277 1.429453 0.000000 3.935790 6.810574 1.477272 2.582497 1.556378 3.951215 4.984649 0.000000 6.261717 3.783661 5.086981 3.073674 4.153696 2.578565 1.503417 5.175650 0.000000 6.467841 5.834420 5.553118 2.536328 3.148796 1.420443 2.449259 4.584980 3.855038 0.000000 7.181568 5.160336 6.682445 3.879868 4.811454 2.459781 1.422781 6.244383 2.505284 2.801206 0.000000 7.083744 2.500894 5.158137 3.430568 4.723110 3.326175 2.570099 5.444017 1.428931 4.636052 3.585669 0.000000 2.904273 7.617943 1.477807 4.288719 3.445275 5.511942 6.041766 2.544509 5.667352 6.468193 7.318760 5.904051 0.000000 7.355833 6.417334 6.868295 3.850322 4.446262 2.473705 2.847322 5.937671 4.348959 1.409874 2.438014 5.262943 7.680200 0.000000 5.872410 4.898027 5.439286 4.041138 4.747454 3.615689 2.516944 5.712820 1.420605 4.812460 3.141936 2.452134 5.652459 5.173918 0.000000 7.676445 6.126443 7.357368 4.379991 5.140959 2.856930 2.471645 6.656417 3.819888 2.439864 1.410060 4.834993 8.053551 1.413868 4.477751 0.000000 7.469658 2.858376 5.544832 4.554030 5.679436 4.654672 3.856194 6.160276 2.459173 6.008083 4.781440 1.418639 6.087266 6.633321 2.809889 6.112291 0.000000 7.946312 1.471674 5.486921 3.415225 4.920536 3.372875 3.035356 5.568639 2.581286 4.467868 3.991869 1.527788 6.527367 5.156880 3.868424 4.962360 2.538540 0.000000 1.817834 7.826143 2.567864 4.356707 3.468332 5.235199 5.549830 3.215267 5.190057 6.175373 6.667307 5.745766 1.524761 7.206582 4.872923 7.420163 5.955653 6.633729 0.000000 6.346971 5.090549 5.816925 5.035535 5.706705 4.870371 3.828157 6.406083 2.469643 6.147261 4.463504 2.843652 5.856441 6.564104 1.411470 5.836068 2.442184 4.370140 5.135021 0.000000 7.136293 4.238927 5.860565 5.248151 6.116012 5.294556 4.353512 6.606092 2.851104 6.655052 5.145909 2.464977 6.064903 7.194906 2.442566 6.541660 1.411780 3.849120 5.674132 1.413781 0.000000 2.638620 7.338258 3.414129 4.482545 3.978251 5.077814 5.025628 4.115931 4.426534 6.157726 6.047014 5.063980 2.636327 7.025984 3.812571 6.972844 5.127028 6.198070 1.388836 3.917926 4.605198 0.000000 2.635853 8.156844 4.656012 5.188762 4.616299 5.430887 5.227409 5.067305 4.796241 6.339970 5.962842 5.727262 3.864594 6.973772 3.916327 6.797563 5.873063 6.960659 2.380575 4.149252 5.177524 1.443961 0.000000 1.794687 9.159239 4.940198 5.581394 4.667221 5.834368 5.875321 5.085996 5.747867 6.497909 6.534693 6.767086 4.061094 7.118971 5.019365 7.128536 7.078991 7.868908 2.570928 5.450444 6.495055 2.367751 1.385609 0.000000 5.192442 4.256501 2.859614 1.105062 2.175477 2.164145 2.676443 2.800632 2.565198 3.447196 4.092025 2.675731 3.888913 4.635557 3.464903 4.894295 3.607069 2.908754 3.998407 4.233900 4.289591 3.944642 4.829729 5.461028 0.000000 6.050680 4.697625 3.511341 1.110691 2.174306 2.169333 3.328198 2.782151 3.846588 2.822874 4.531343 3.888860 4.822011 4.177134 4.973461 4.880286 5.019402 3.425600 5.170286 5.902379 5.919069 5.434897 6.240174 6.594428 1.782863 0.000000 4.422669 6.985381 3.494961 2.187885 1.108826 2.812548 4.085683 2.174986 4.882567 2.849862 5.022894 5.533919 4.314563 4.101115 5.531904 5.042844 6.610449 5.577108 4.307071 6.613791 7.090870 4.893690 5.341652 5.167807 3.091032 2.520326 0.000000 3.138743 6.707013 2.843538 2.189391 1.105188 2.810193 3.578184 2.197983 3.959258 3.466923 4.631723 4.769535 3.239814 4.564074 4.232693 5.055002 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2.881246 4.227495 4.646194 4.358109 5.454043 5.308348 4.178199 4.145247 3.639516 7.325127 2.353137 8.365404 1.771713 0.000000 8.006052 7.335246 7.660039 4.713067 5.148000 3.461675 3.943027 6.597247 5.444589 2.177180 3.434832 6.332329 8.481635 1.095800 6.244706 2.182544 7.713466 6.125272 8.026012 7.641711 8.289881 7.938072 7.826243 7.831270 5.592123 4.912664 4.599524 5.314597 6.705564 7.035462 2.498442 7.547007 4.343574 8.986373 9.341678 0.000000 5.509737 5.866506 5.770586 4.335711 4.787046 3.732011 2.691887 5.891699 2.169514 4.722642 3.010229 3.440021 5.842495 4.924868 1.095974 4.187881 3.905816 4.746416 4.834341 2.177965 3.437440 3.766098 3.480141 4.438281 3.977019 5.359691 5.444725 4.092868 6.643192 6.520081 5.635479 5.305088 2.856548 6.781229 6.190074 5.932325 0.000000 8.523189 6.878139 8.429640 5.475383 6.193847 3.952504 3.460887 7.723186 4.682361 3.436967 2.177243 5.690793 9.076199 2.184027 5.195381 1.095600 6.902355 5.832073 8.363413 6.501462 7.259287 7.851392 7.541600 7.843587 5.971452 5.957482 6.041528 6.053401 8.024882 8.306667 4.341501 8.097865 2.505997 9.791057 9.768859 2.522287 4.815607 0.000000 8.276231 2.486008 5.960984 5.164792 6.347756 5.403212 4.731330 6.656415 3.442704 6.728601 5.663812 2.164947 6.590540 7.403817 3.905260 6.943773 1.095517 2.703558 6.665768 3.440053 2.183114 5.937911 6.808188 8.013596 4.201337 5.437405 7.281649 6.422519 6.818816 7.692266 7.400151 4.947252 5.573268 7.659423 6.333051 8.458899 5.001162 7.731345 0.000000 7.613140 2.035369 4.750973 2.959995 4.409164 3.371259 3.468369 4.824651 3.140861 4.453909 4.619647 2.186512 5.929459 5.389909 4.408684 5.465732 3.060623 1.104553 6.260814 4.903657 4.355380 6.041896 6.963886 7.783592 2.455149 2.733714 5.080590 4.946043 4.633499 5.926605 4.854307 3.898203 5.108174 6.818993 6.107405 6.310100 5.251746 6.425682 3.104737 0.000000 8.183306 2.136563 5.973335 3.372137 4.916399 2.924861 2.623167 5.790426 2.712132 3.766153 3.337376 2.175805 7.053597 4.287567 4.100192 4.112162 3.414578 1.108576 7.062184 4.872759 4.600438 6.658359 7.267433 8.064229 3.208286 3.335434 5.381201 5.311179 5.708116 6.828359 4.436938 5.207958 3.759264 7.958035 7.366288 5.201161 4.801777 4.943039 3.714575 1.785496 0.000000 6.389369 6.149472 6.403919 5.908851 6.391390 5.734600 4.694005 7.056635 3.458485 6.952260 5.185600 3.939630 6.203065 7.297334 2.177406 6.511468 3.438679 5.465954 5.308304 1.096022 2.182838 3.967344 3.942404 5.275963 5.139141 6.838393 7.287910 5.729077 7.815052 7.724225 7.810944 5.777630 4.769449 7.232028 6.106474 8.346471 2.508852 7.090557 4.352065 5.983831 5.946862 0.000000 7.729948 4.863506 6.470881 6.228116 7.031626 6.368796 5.449370 7.374991 3.946967 7.740387 6.212146 3.454693 6.546638 8.290047 3.438907 7.614458 2.177874 4.715846 6.206869 2.182968 1.095886 5.113901 5.710959 7.074623 5.218693 6.862178 8.045844 6.708570 7.875702 8.232338 8.518743 5.595634 5.867506 7.637554 6.153812 9.384800 4.347891 8.299773 2.517413 5.171427 5.546834 2.520868 0.000000 3.698475 6.595908 3.509875 4.477189 4.323201 5.090399 4.868315 4.425601 3.978440 6.327329 5.953520 4.385476 2.960145 7.201347 3.357775 7.035535 4.225852 5.589706 2.182490 3.172438 3.650963 1.094061 2.237184 3.393629 3.709892 5.375679 5.345918 3.671070 5.322408 4.907123 6.790429 3.183277 6.155943 3.962121 2.890679 8.188476 3.598849 7.924787 4.981460 5.483552 6.185308 3.300670 4.085180 0.000000 3.692163 8.183779 5.542046 5.719372 5.371046 5.736314 5.262456 5.971692 4.716528 6.666056 5.816651 5.702641 4.834956 7.126519 3.589044 6.734230 5.747747 7.059793 3.406394 3.686552 4.868017 2.241342 1.093241 2.181806 5.303218 6.803900 6.091798 4.350239 7.006449 6.194770 7.269213 5.444110 5.830649 5.553530 5.084535 8.007080 3.047993 7.373505 6.729394 7.227021 7.351341 3.258054 5.349462 2.644348 0.000000 2.514217 10.002165 5.950680 6.364973 5.422499 6.442179 6.445925 5.956485 6.447304 6.942757 6.911845 7.575994 5.090393 7.400013 5.657689 7.376912 7.935915 8.687828 3.630969 6.148074 7.302308 3.424700 2.239817 1.088500 6.347987 7.386849 5.764531 4.344899 7.048951 5.715899 7.252715 6.291852 7.209036 5.326376 5.701526 8.019105 4.915022 7.977688 8.913109 8.663911 8.793380 5.878597 7.887055 4.408067 2.670327 0.000000 9.714928 0.991194 7.319000 5.422494 6.920687 5.182720 4.509029 7.545454 3.850215 6.155899 5.042117 2.681371 8.264718 6.543599 4.843496 6.051212 2.921839 2.019839 8.326058 4.981334 4.163413 7.699019 8.391190 9.445738 4.866332 5.412193 7.574619 7.204718 7.475688 8.634499 6.863435 6.369919 4.968069 9.272869 8.269068 7.463180 5.792740 6.682090 2.624411 2.870087 2.432541 5.993036 4.753167 6.934523 8.290966 10.233780 0.000000 C21H23NOS 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 0 0 314.2957999999998 AuxInfo=1/0/N:14,21,16,20,5,23,10,17,4,22,11,15,8,24,13,18,6,12,19,7,9,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,17.3,18.3,19.3,20.3,21.3/rA:47SONCCC3C3CC3C3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s3s5;s7;s6;s7;s9;s3;s10;s9;s11s14;s12;s2s12;s1s13;s15;s17s20;s19;s22;s1s23;s4;s4;s5;s5;s8;s8;s10;s3;s11;s13;s13;s14;s15;s16;s17;s18;s18;s20;s21;s22;s23;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2704828 0.1579873 0.1407928 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 94967 LenC2= 16780 LenP2D= 51998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.54D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 281 281 281 281 283 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1340.22586566148 -1340.30925051600 -0.083384854520 -1340.62507907874 -0.315828562748 -1340.63002740610 -0.004948327359 -1340.67574488366 -0.045717477557 -1340.67786159393 -0.002116710266 -1340.67797563732 -0.000114043392 -1340.67802983583 -0.000054198512 -1340.67803530596 -0.000005470134 -1340.67802930943 0.000005996531 -1340.67803537111 -0.000006061673 -1340.67803329206 0.000002079043 -1340.67803574154 -0.000002449481 -1340.67803580415 -0.000000062602 -1340.67803580538 -0.000000001236 -1340.67803580545 -0.000000000066 -1340.67803580549 -0.000000000039 -1340.67803581 17 1.334684380799e+03 -7.411388313836e+03 2.598818933349e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281968 IEndB= 281968 NGot= 939524096 MDV= 939345499 LenX= 939345499 LenY= 939258622 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523328 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 4.99D+02 1.06D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 1.27D+02 2.11D+00. 141 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 6.69D-01 9.38D-02. 141 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 3.31D-04 1.41D-03. 85 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 3.72D-08 1.78D-05. 5 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 5.23D-12 1.09D-07. 3 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 2.78D-15 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 657 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.588 -5.694 267.735 -1.842 -0.706 237.591 347.843 -39.666 519.994 -4.312 -2.465 494.402 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9035.900S 2017-11-24T01:41:06.000+01:00 -88.11111 -18.76177 -13.97878 -9.94727 -9.93419 -9.92970 -9.92526 -9.92167 -9.91990 -9.91800 -9.91767 -9.91714 -9.91161 -9.91126 -9.90951 -9.90914 -9.90792 -9.90748 -9.90720 -9.90687 -9.90458 -9.90366 -9.89870 -9.88842 -7.71279 -5.73454 -5.72983 -5.72469 -0.92823 -0.82211 -0.79546 -0.79448 -0.77363 -0.71841 -0.70793 -0.69359 -0.68235 -0.66612 -0.66121 -0.65555 -0.61997 -0.61283 -0.58657 -0.56530 -0.54495 -0.53699 -0.52380 -0.51161 -0.50518 -0.48123 -0.47256 -0.45633 -0.45175 -0.44286 -0.43743 -0.42469 -0.41557 -0.40400 -0.39984 -0.39041 -0.38918 -0.38328 -0.37708 -0.37554 -0.37190 -0.36547 -0.36137 -0.35090 -0.34824 -0.33456 -0.32914 -0.32502 -0.32421 -0.31810 -0.31669 -0.31253 -0.30475 -0.29943 -0.29068 -0.28957 -0.28337 -0.27724 -0.23921 -0.23468 -0.22314 -0.22242 -0.21643 -0.21253 -0.20488 -0.16452 -0.05512 -0.05102 -0.04510 -0.03607 -0.02741 0.00165 0.02156 0.04415 0.05338 0.05864 0.08262 0.08461 0.08825 0.09475 0.10042 0.10594 0.11214 0.11896 0.12092 0.12114 0.12861 0.13255 0.13475 0.13888 0.14190 0.14511 0.14784 0.15893 0.16199 0.16235 0.16834 0.17563 0.17673 0.17916 0.18570 0.19179 0.19768 0.20113 0.20710 0.21121 0.21739 0.22332 0.23051 0.23320 0.23770 0.24789 0.25417 0.25940 0.26251 0.26562 0.26958 0.27647 0.28476 0.29486 0.29635 0.29841 0.30197 0.30829 0.31422 0.31804 0.31889 0.33242 0.33607 0.34472 0.35092 0.35354 0.35798 0.35988 0.36581 0.36903 0.37102 0.37663 0.38043 0.38714 0.39027 0.39080 0.39301 0.39517 0.40207 0.40452 0.40617 0.41336 0.42095 0.42728 0.42855 0.43440 0.44143 0.44418 0.45081 0.46246 0.46862 0.47365 0.47990 0.48716 0.49030 0.49282 0.50744 0.51455 0.51879 0.53817 0.55035 0.55876 0.56660 0.58063 0.59797 0.60702 0.61059 0.61248 0.61552 0.61886 0.62998 0.63265 0.63511 0.64637 0.65446 0.66045 0.67290 0.68343 0.69266 0.71314 0.72401 0.73529 0.75701 0.76754 0.78200 0.79232 0.79972 0.81668 0.82824 0.84889 0.86036 0.87095 0.89044 0.90328 0.91629 0.92978 0.93213 0.93663 0.94734 0.95303 0.95831 0.96633 0.98197 1.00828 1.00914 1.02678 1.03540 1.04969 1.06172 1.07069 1.09546 1.10986 1.12066 1.12686 1.13971 1.16061 1.17163 1.17853 1.20095 1.20982 1.21886 1.23177 1.24403 1.26345 1.27991 1.29357 1.29977 1.32545 1.33826 1.36879 1.41274 1.47121 1.47671 1.50330 1.50680 1.66375 5.11448 5.12452 5.23521 7.40961 22.29920 22.34888 22.44396 22.48150 22.53697 22.56290 22.57755 22.58229 22.59222 22.60231 22.61912 22.64304 22.66310 22.67625 22.69219 22.69532 22.70786 22.71854 22.73462 22.78698 22.79808 31.49535 41.49592 191.66348 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 46 47 S O N C 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 H H 0.227872 -0.443276 -0.264091 -0.548352 -0.390107 0.358644 0.140480 -0.428717 0.170781 -0.387986 -0.386805 0.136667 -0.517439 -0.255639 -0.371567 -0.248045 -0.369591 -0.433605 -0.079729 -0.256769 -0.246687 -0.229507 -0.114595 -0.537473 0.205309 0.200164 0.195298 0.246509 0.205899 0.216527 0.234346 0.266796 0.249605 0.221379 0.241728 0.227091 0.247286 0.228862 0.275584 0.235816 0.222147 0.229458 0.231035 0.257171 0.237575 0.262226 0.337727 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 S O N C C C C C C C C C C C C C C C C C C C C C 0.227872 -0.105549 0.002704 -0.142878 0.051700 0.358644 0.140480 -0.006290 0.170781 -0.153640 -0.137201 0.136667 -0.054333 -0.028548 -0.124281 -0.019184 -0.094007 0.024358 -0.079729 -0.027311 -0.015652 0.027664 0.122981 -0.275247 0.00000 2.56579338e-01 1.66786921e-01 -8.90398449e-01 2.12588308e+02 -5.69403950e+00 2.67734906e+02 -1.84219155e+00 -7.06010240e-01 2.37591412e+02 -7.9778 -7.7283 -0.0009 0.0005 0.0009 3.8633 7.8079 13.5485 26.7930 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.0899 11.2713 26.6895 34.8118 41.6002 56.7755 60.3025 74.4504 82.3360 90.5241 110.6015 154.4625 167.1684 201.7046 209.4448 238.4053 256.5769 273.1615 303.1014 314.0774 325.2870 357.2562 386.4684 394.7913 421.6728 443.2056 458.7368 473.7908 492.5490 515.6639 550.0530 554.0142 564.7411 582.4159 585.9089 596.9450 617.8719 660.9366 690.1632 702.3649 703.9940 738.5005 742.3840 756.6153 759.7439 777.9151 791.4874 815.9747 819.2988 833.0720 857.1015 867.2207 876.2922 881.8553 906.0772 934.6245 944.3125 953.9203 963.0788 982.7544 987.6730 992.0264 994.8503 1001.2714 1035.8180 1036.8808 1044.8385 1052.2187 1066.9755 1086.5368 1093.2919 1111.7697 1130.3470 1135.5125 1161.5427 1171.2437 1173.1739 1184.1691 1198.6086 1202.7045 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