Gaussian 09 GINC-KIMIK2021 CBGUSER 000259574 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 304.21489999999983 0 1 AuxInfo=1/0/N:20,21,24,22,23,18,19,13,12,9,10,15,17,11,6,8,7,14,16,4,5,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:42OO1O1NNC3C3C3C3C3C3C3C3C3CC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s6;s4s8;s1s9;s7;s11s12;s2s8;s1;s3s5s14;s15;s17;s17;s5;s5;s18;s19;s22s23;s9;s4;s10;s12;s13;s15;s15;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7682.inp" -scrdir="/scratch/" chk=000259574.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 000259574 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 11 12 12 13 14 15 15 15 17 17 18 18 19 19 20 20 20 21 21 21 22 22 23 23 24 11 15 14 16 7 10 26 16 20 21 7 8 9 12 10 14 11 25 27 13 13 28 29 16 17 30 31 18 19 22 32 23 33 34 35 36 37 38 39 24 40 24 41 42 1.3753 1.4636 1.2141 1.2298 1.4214 1.381 1.0031 1.3771 1.481 1.4772 1.4347 1.4453 1.4035 1.4069 1.4067 1.4432 1.3889 1.0878 1.0897 1.4304 1.3801 1.0872 1.0884 1.5588 1.5035 1.1069 1.1059 1.4014 1.4031 1.3976 1.0915 1.3972 1.0882 1.1013 1.1098 1.1023 1.1033 1.1105 1.1016 1.3983 1.0888 1.3991 1.0888 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 7 7 10 16 16 20 7 7 8 4 4 6 6 6 10 6 6 11 4 4 8 1 1 9 7 7 13 11 11 12 2 2 8 1 1 1 17 17 30 3 3 5 15 15 18 17 17 22 17 17 23 5 5 5 34 34 35 5 5 5 37 37 38 18 18 24 19 19 24 22 22 23 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 15 10 26 26 20 21 21 8 9 9 6 12 12 10 14 14 11 25 25 8 27 27 9 13 13 13 28 28 12 29 29 8 16 16 17 30 31 30 31 31 5 14 14 18 19 19 22 32 32 23 33 33 34 35 36 35 36 36 37 38 39 38 39 39 24 40 40 24 41 41 23 42 42 117.4465 108.8765 124.4896 126.6211 119.4598 124.1381 116.3918 106.9291 120.0578 133.0129 107.3138 130.6727 122.0131 107.2222 125.1208 127.6371 116.9308 118.8406 124.2237 109.652 123.3819 126.9552 125.5125 111.2705 123.2167 117.6853 120.986 121.3286 120.0952 118.1568 121.747 125.3146 120.2167 114.4681 105.2322 108.4101 108.1459 111.5223 112.8214 110.4333 120.7432 120.1539 119.0798 120.8179 119.1288 120.0432 119.8829 119.4986 120.6152 119.7585 120.4286 119.8129 110.692 110.1282 110.8249 108.2 109.2566 107.6497 110.8169 111.0269 111.1076 108.2781 108.3346 107.1381 120.1544 119.8135 120.0321 120.2383 119.8052 119.9562 119.9212 120.0669 120.0118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 11 11 11 10 10 26 26 7 7 26 26 20 20 21 21 16 16 16 21 21 21 16 16 16 20 20 20 8 8 9 9 7 7 9 9 7 7 8 8 4 4 6 6 6 6 14 14 6 6 10 10 6 6 25 25 1 1 9 9 7 7 28 28 2 2 8 8 1 1 30 30 31 31 15 15 19 19 15 15 18 18 17 17 32 32 17 17 33 33 18 18 40 40 19 19 41 41 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 11 11 15 15 15 7 7 7 7 10 10 10 10 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 14 14 14 14 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 9 13 17 30 31 6 12 6 12 8 27 8 27 3 14 3 14 34 35 36 34 35 36 37 38 39 37 38 39 4 12 4 12 10 14 10 14 11 25 11 25 13 28 13 28 4 27 4 27 2 16 2 16 1 13 1 13 12 29 12 29 11 29 11 29 3 5 3 5 18 19 18 19 18 19 22 32 22 32 23 33 23 33 24 40 24 40 24 41 24 41 23 42 23 42 22 42 22 42 -2.448 177.749 179.7971 60.3668 -59.3883 -0.2177 -179.9948 178.5561 -1.221 -0.3026 178.576 -179.0433 -0.1647 -0.3032 -178.5586 -179.0862 2.6584 123.2012 3.5958 -115.4098 -57.9233 -177.5287 63.4657 -83.405 36.9675 156.0973 97.7779 -141.8496 -22.7198 0.6336 -179.5657 -179.4821 0.3185 -0.8128 -179.2918 179.3243 0.8452 -0.1892 179.049 179.6594 -1.1025 179.6122 -0.288 -0.1369 179.963 0.6965 -178.1317 179.1255 0.2973 9.3806 -170.9078 -168.7847 10.9268 -179.8836 -0.103 0.9235 -179.2959 -179.9067 -0.2678 0.285 179.9239 -0.154 -179.7796 179.7457 0.1201 140.4686 -41.2654 -39.2591 139.0069 -27.4597 153.6929 89.8779 -88.9695 -145.1552 35.9973 -178.8658 1.7946 -0.0288 -179.3684 178.5572 -1.5086 -0.2994 179.6349 0.3176 -179.7231 179.6497 -0.391 0.3406 -179.8427 -179.5941 0.2227 -0.2773 179.8297 179.7635 -0.1295 -0.0533 179.8398 -179.8698 0.0233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 252 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 12861 LenP2D= 39921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.01D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00356 0.00567 0.00722 0.00765 0.00884 0.01444 0.01526 0.01615 0.01638 0.01736 0.01745 0.01762 0.01891 0.01959 0.01976 0.02016 0.02039 0.02065 0.02089 0.02093 0.02101 0.02107 0.02109 0.02112 0.02116 0.02118 0.02155 0.02180 0.02297 0.03817 0.04225 0.04527 0.06432 0.06774 0.07159 0.07396 0.07421 0.07481 0.11509 0.13903 0.14663 0.15585 0.15764 0.15858 0.15997 0.15999 0.15999 0.16000 0.16000 0.16003 0.16005 0.16012 0.16070 0.16102 0.16121 0.16510 0.20299 0.21992 0.22000 0.22229 0.22900 0.23038 0.23654 0.23760 0.24148 0.24548 0.24837 0.24870 0.25038 0.25077 0.25336 0.25679 0.26866 0.28556 0.32506 0.32544 0.32919 0.33023 0.33054 0.33299 0.33423 0.33429 0.33959 0.34172 0.34620 0.34793 0.34938 0.34956 0.34970 0.35013 0.35038 0.35114 0.35279 0.35347 0.35719 0.36370 0.36758 0.38059 0.39652 0.40792 0.41649 0.41726 0.42031 0.42092 0.43796 0.44517 0.45384 0.45888 0.45909 0.46181 0.46752 0.47038 0.47122 0.47747 0.50384 0.51735 0.64063 0.75522 0.93623 RFO step: Lambda=-1.73643814D-08. 1 2 3 0.00093497 0.00000129 0.00000000 0.00000124 0.00000005 0.00000005 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 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 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 2.65754 2.78135 2.41807 2.41750 2.66941 2.60884 1.92519 2.61629 2.78754 2.78855 2.70469 2.76401 2.67784 2.66619 2.67202 2.74935 2.67002 2.06222 2.05421 2.69855 2.65541 2.06946 2.06722 2.92723 2.86519 2.10072 2.09567 2.67654 2.67756 2.66993 2.06759 2.67033 2.07393 2.09165 2.07879 2.09093 2.09109 2.07268 2.09034 2.67283 2.07114 2.67214 2.07078 2.07080 2.04464 1.92028 2.18223 2.18043 2.06410 2.20762 2.01146 1.86881 2.09320 2.32118 1.86946 2.27961 2.13411 1.86163 2.19066 2.23067 2.05475 2.07398 2.15438 1.90458 2.14498 2.23281 2.16665 1.99189 2.12463 2.05025 2.13067 2.10226 2.10942 2.06005 2.11370 2.13112 2.09987 2.05148 1.89731 1.89764 1.91836 1.93197 1.93439 1.88392 2.13164 2.08704 2.06401 2.11627 2.08538 2.08093 2.09883 2.07762 2.10659 2.10343 2.09155 2.08820 1.92949 1.89643 1.91972 1.90831 1.89550 1.91437 1.89453 1.94359 1.93695 1.90948 1.89884 1.87991 2.10056 2.08943 2.09320 2.09569 2.09116 2.09629 2.08687 2.09881 2.09749 0.01459 -3.13267 3.08925 0.98475 -1.07392 -0.00259 -3.13972 3.11640 -0.02073 -0.00166 3.09958 -3.12067 -0.01943 -0.07507 3.03220 3.06488 -0.11104 2.04231 -0.05192 -2.14768 -1.09782 3.09113 0.99538 -2.39216 -0.28905 1.80511 0.74784 2.85094 -1.33808 0.00564 -3.13996 -3.13445 0.00313 -0.00661 3.11349 3.13320 -0.02988 -0.00467 3.12482 3.13888 -0.01481 3.13671 -0.00226 0.00017 -3.13881 0.00512 -3.09351 -3.11434 0.07022 0.07508 -3.10716 -3.09257 0.00838 3.13867 0.00316 0.00978 -3.12573 -3.13599 -0.00045 0.00009 3.13563 -0.00176 -3.13711 3.13726 0.00191 2.49789 -0.61028 -0.60382 2.57120 -0.52827 2.65119 1.55490 -1.54882 -2.63846 0.54101 -3.09928 0.06038 0.00454 -3.11899 3.09282 -0.05169 -0.01168 3.12700 0.00493 -3.13590 3.12816 -0.01267 0.00935 3.14143 -3.12933 0.00275 -0.00731 3.14063 3.13352 -0.00173 0.00020 3.13545 -3.13185 0.00340 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 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0.00014 0.00012 0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00003 -0.00011 -0.00018 -0.00005 -0.00012 -0.00013 -0.00016 -0.00008 -0.00011 -0.00008 -0.00011 -0.00001 0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00005 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00001 0.00004 -0.00005 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00004 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00007 0.00002 0.00000 0.00000 -0.00003 0.00002 0.00003 -0.00002 0.00007 0.00017 -0.00023 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00007 0.00005 -0.00005 -0.00006 -0.00006 0.00006 -0.00017 0.00007 0.00023 -0.00008 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00009 0.00012 0.00010 0.00014 0.00030 0.00014 0.00023 0.00007 -0.00020 -0.00005 -0.00013 0.00002 -0.00060 -0.00052 -0.00037 -0.00029 -0.00111 -0.00110 -0.00117 -0.00131 -0.00131 -0.00138 -0.00287 -0.00303 -0.00289 -0.00264 -0.00280 -0.00266 -0.00028 -0.00014 -0.00021 -0.00006 0.00017 0.00017 0.00008 0.00008 0.00004 -0.00012 0.00014 -0.00002 0.00022 0.00017 0.00004 -0.00001 0.00001 -0.00014 0.00001 -0.00014 -0.00006 -0.00019 -0.00006 -0.00019 -0.00007 0.00001 0.00009 0.00018 0.00004 0.00006 -0.00003 -0.00002 0.00000 -0.00001 0.00006 0.00005 0.00034 0.00027 0.00046 0.00039 -0.00021 -0.00021 -0.00020 -0.00020 -0.00019 -0.00019 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 2.65756 2.78138 2.41806 2.41748 2.66939 2.60886 1.92519 2.61629 2.78755 2.78853 2.70470 2.76404 2.67782 2.66618 2.67202 2.74934 2.67004 2.06221 2.05421 2.69852 2.65541 2.06945 2.06722 2.92718 2.86517 2.10072 2.09567 2.67654 2.67755 2.66991 2.06759 2.67032 2.07393 2.09167 2.07878 2.09093 2.09107 2.07270 2.09034 2.67282 2.07113 2.67213 2.07078 2.07079 2.04460 1.92029 2.18227 2.18038 2.06410 2.20761 2.01148 1.86880 2.09321 2.32118 1.86947 2.27960 2.13411 1.86163 2.19061 2.23072 2.05474 2.07401 2.15437 1.90457 2.14499 2.23282 2.16664 1.99189 2.12464 2.05023 2.13069 2.10225 2.10943 2.06005 2.11369 2.13117 2.09980 2.05149 1.89731 1.89764 1.91832 1.93198 1.93441 1.88390 2.13170 2.08721 2.06377 2.11627 2.08538 2.08092 2.09883 2.07762 2.10660 2.10344 2.09154 2.08820 1.92956 1.89648 1.91967 1.90825 1.89544 1.91442 1.89437 1.94366 1.93718 1.90941 1.89883 1.87987 2.10056 2.08943 2.09320 2.09569 2.09116 2.09629 2.08686 2.09881 2.09749 0.01458 -3.13276 3.08937 0.98484 -1.07378 -0.00229 -3.13958 3.11663 -0.02066 -0.00185 3.09953 -3.12080 -0.01942 -0.07567 3.03168 3.06451 -0.11133 2.04120 -0.05302 -2.14885 -1.09913 3.08982 0.99400 -2.39502 -0.29208 1.80223 0.74519 2.84813 -1.34074 0.00536 -3.14010 -3.13466 0.00307 -0.00644 3.11366 3.13328 -0.02980 -0.00463 3.12469 3.13902 -0.01484 3.13694 -0.00209 0.00021 -3.13882 0.00513 -3.09365 -3.11432 0.07008 0.07502 -3.10735 -3.09263 0.00818 3.13860 0.00317 0.00988 -3.12555 -3.13594 -0.00039 0.00006 3.13561 -0.00176 -3.13712 3.13731 0.00195 2.49823 -0.61002 -0.60335 2.57158 -0.52848 2.65098 1.55471 -1.54902 -2.63865 0.54082 -3.09927 0.06040 0.00455 -3.11897 3.09281 -0.05172 -0.01168 3.12697 0.00493 -3.13590 3.12815 -0.01268 0.00935 3.14142 -3.12931 0.00276 -0.00732 3.14062 3.13351 -0.00174 0.00021 3.13546 -3.13183 0.00342 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.006347 0.000935 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.188889e-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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 11 12 12 13 14 15 15 15 17 17 18 18 19 19 20 20 20 21 21 21 22 22 23 23 24 11 15 14 16 7 10 26 16 20 21 7 8 9 12 10 14 11 25 27 13 13 28 29 16 17 30 31 18 19 22 32 23 33 34 35 36 37 38 39 24 40 24 41 42 1.4063 1.4718 1.2796 1.2793 1.4126 1.3805 1.0188 1.3845 1.4751 1.4756 1.4313 1.4627 1.4171 1.4109 1.414 1.4549 1.4129 1.0913 1.087 1.428 1.4052 1.0951 1.0939 1.549 1.5162 1.1117 1.109 1.4164 1.4169 1.4129 1.0941 1.4131 1.0975 1.1069 1.1 1.1065 1.1066 1.0968 1.1062 1.4144 1.096 1.414 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 7 7 10 16 16 20 7 7 8 4 4 6 6 6 10 6 6 11 4 4 8 1 1 9 7 7 13 11 11 12 2 2 8 1 1 1 17 17 30 3 3 5 15 15 18 17 17 22 17 17 23 5 5 5 34 34 35 5 5 5 37 37 38 18 18 24 19 19 24 22 22 23 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 15 10 26 26 20 21 21 8 9 9 6 12 12 10 14 14 11 25 25 8 27 27 9 13 13 13 28 28 12 29 29 8 16 16 17 30 31 30 31 31 5 14 14 18 19 19 22 32 32 23 33 33 34 35 36 35 36 36 37 38 39 38 39 39 24 40 40 24 41 41 23 42 42 117.1493 110.0242 125.0328 124.9293 118.2642 126.4874 115.2483 107.0747 119.9317 132.9935 107.1123 130.612 122.2752 106.6634 125.5154 127.8082 117.7287 118.8305 123.4369 109.1241 122.8981 127.9308 124.1397 114.1271 121.7324 117.4706 122.0783 120.4509 120.8608 118.0321 121.1062 122.1043 120.3136 117.541 108.7077 108.7266 109.9138 110.6936 110.8321 107.9406 122.1338 119.5785 118.2588 121.2531 119.4832 119.2286 120.2538 119.039 120.699 120.5176 119.8369 119.6453 110.5518 108.6577 109.9917 109.3382 108.6044 109.6852 108.5487 111.3595 110.9791 109.4052 108.7957 107.7111 120.353 119.7155 119.9315 120.0744 119.8147 120.1086 119.5686 120.253 120.1773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 11 11 11 10 10 26 26 7 7 26 26 20 20 21 21 16 16 16 21 21 21 16 16 16 20 20 20 8 8 9 9 7 7 9 9 7 7 8 8 4 4 6 6 6 6 14 14 6 6 10 10 6 6 25 25 1 1 9 9 7 7 28 28 2 2 8 8 1 1 30 30 31 31 15 15 19 19 15 15 18 18 17 17 32 32 17 17 33 33 18 18 40 40 19 19 41 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 11 11 15 15 15 7 7 7 7 10 10 10 10 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 14 14 14 14 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 9 13 17 30 31 6 12 6 12 8 27 8 27 3 14 3 14 34 35 36 34 35 36 37 38 39 37 38 39 4 12 4 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0.0114 179.6478 -179.4415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.21489999999983 AuxInfo=1/0/N:20,21,24,22,23,18,19,13,12,9,10,15,17,11,6,8,7,14,16,4,5,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:42OO1O1NNC3C3C3C3C3C3C3C3C3CC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s6;s4s8;s1s9;s7;s11s12;s2s8;s1;s3s5s14;s15;s17;s17;s5;s5;s18;s19;s22s23;s9;s4;s10;s12;s13;s15;s15;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.316954 0.000000 7.860868 3.423818 0.000000 5.521442 4.628552 4.146575 0.000000 7.951954 2.951555 2.267214 5.534446 0.000000 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10.094668 6.036915 6.339449 7.387198 4.809397 8.272523 3.713761 5.581239 4.214622 7.929731 2.755916 9.460834 2.169705 1.094120 3.431473 11.568386 9.621752 2.184416 3.920167 3.447701 4.980301 8.376954 9.350976 6.202665 3.798611 3.197369 3.746920 0.000000 4.061491 6.255077 9.614962 8.825901 9.053553 6.603614 7.603488 7.480628 5.237610 8.769217 5.087812 7.519170 6.346125 7.311631 2.734629 8.694663 2.181609 3.440030 1.097479 10.419570 8.421653 3.917553 2.176099 3.441076 4.585183 9.728992 9.708707 8.476238 6.524589 3.164927 2.468388 4.338500 0.000000 10.047951 5.049114 3.482410 7.062603 2.132462 6.900904 7.707434 5.542961 7.680095 5.734467 9.040472 9.078499 9.662574 4.528987 9.817251 3.171117 11.194474 12.162312 11.652533 1.106852 2.794765 13.435851 12.974282 13.814589 7.352524 7.641920 5.207677 9.788111 10.741183 9.108904 9.504746 12.008268 11.084288 0.000000 9.748337 4.729092 2.261860 6.382382 2.103396 6.398166 7.131601 4.955767 7.296724 5.014139 8.663239 8.540121 9.210780 4.029709 9.611923 2.489629 11.050164 12.077197 11.502631 1.100050 3.417638 13.392171 12.875665 13.764007 7.048440 6.921709 4.370157 9.213607 10.304443 9.079532 9.155247 11.927205 10.883750 1.800451 0.000000 9.986915 4.721101 3.582756 7.556191 2.125142 7.066074 8.053327 5.743769 7.677172 6.181939 9.087683 9.421298 9.867806 4.487351 9.586156 3.200984 10.918376 12.033730 11.187023 1.106472 2.741610 13.262723 12.498071 13.480250 7.182404 8.239120 5.762434 10.224975 10.950152 8.968998 9.095622 12.022771 10.481392 1.797454 1.803998 0.000000 8.626316 3.907600 4.357262 7.024084 2.107329 6.158913 7.231961 5.124586 6.538017 5.825217 7.856564 8.458865 8.717999 3.933989 8.170651 3.328163 9.412345 10.368733 9.796146 2.619980 1.106555 11.550728 11.036775 11.859734 5.997159 7.809709 5.747776 9.324173 9.738625 7.318577 7.970900 10.306340 9.266848 2.472622 3.656644 2.875899 0.000000 6.841941 2.291526 3.977065 5.845721 2.135295 4.588365 5.792005 3.773055 4.798054 4.771334 6.111703 6.939245 7.057575 2.591462 6.388196 2.717365 7.665570 8.634505 8.106923 3.421461 1.096817 9.848549 9.387168 10.190981 4.208729 6.744492 5.003061 7.881274 8.062866 5.567760 6.194616 8.575557 7.615891 3.693218 4.222936 3.792796 1.798321 0.000000 8.052447 3.073638 4.302278 7.124790 2.137732 5.887834 7.150028 4.945798 6.050337 5.915728 7.410460 8.348298 8.444140 3.528424 7.411772 3.178420 8.614215 9.736755 8.804503 2.909557 1.106160 10.880063 10.052179 11.026582 5.312275 8.014472 5.975607 9.310043 9.458416 6.677350 7.010888 9.828586 8.128098 3.383790 3.841125 2.731783 1.799112 1.778984 0.000000 4.843229 9.556421 12.609939 10.242446 12.306085 8.506782 8.842908 9.827274 7.219923 10.766902 6.177448 8.033177 6.654796 10.250359 4.729247 11.775553 3.443777 2.175444 3.916103 13.778520 11.688269 1.095998 3.438241 2.179156 7.232957 10.871785 11.843285 8.571518 6.091868 5.172386 5.553230 2.514775 5.013506 14.219446 14.208683 14.138751 12.340390 10.651064 11.771051 0.000000 5.813922 8.703990 12.100802 11.081303 11.452798 8.908115 9.780776 9.886318 7.502515 11.142402 7.082428 9.476794 8.168137 9.766941 4.709287 11.155457 3.447247 3.921959 2.176551 12.814014 10.706983 3.439316 1.095812 2.180572 6.955662 11.936448 12.116489 10.331836 8.075343 5.143206 4.774976 5.015911 2.500759 13.433239 13.329992 12.837913 11.471500 9.880355 10.377663 4.346774 0.000000 6.115591 10.103567 13.417355 11.685951 12.891464 9.692679 10.299491 10.876308 8.295443 11.997543 7.513485 9.695642 8.299923 11.020326 5.452291 12.500543 3.937033 3.446075 3.443029 14.323423 12.154885 2.182459 2.181314 1.095819 8.012489 12.430801 13.042772 10.380992 7.913564 5.910468 5.940868 4.355036 4.346250 14.847404 14.823832 14.496722 12.847728 11.206071 12.007913 2.513365 2.514583 0.000000 0.4062463 0.0965617 0.0797671 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= 263 263 263 263 263 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 12802 LenP2D= 39628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.14D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 261 261 261 261 261 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1068.20738805528 -1068.32899963475 -0.121611579470 -1068.44907881981 -0.120079185057 -1067.84590073989 0.603178079915 -1068.55783155980 -0.711930819909 -1068.60533032307 -0.047498763272 -1068.60859893580 -0.003268612726 -1068.60899830564 -0.000399369841 -1068.60903596072 -0.000037655078 -1068.60904086796 -0.000004907246 -1068.60910749629 -0.000066628332 -1068.60910749632 -0.000000000030 -1068.60910776413 -0.000000267803 -1068.60910788427 -0.000000120144 -1068.60910790921 -0.000000024940 -1068.60910791049 -0.000000001277 -1068.60910791055 -0.000000000063 -1068.60910791059 -0.000000000035 -1068.60910791058 0.000000000004 -1068.60910791 19 1.064427335593e+03 -6.212009458728e+03 2.219192947764e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.70935572e-01 3.58344232e-01 -9.85153459e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010900306 -0.006351347 -0.000135541 0.060384076 -0.061752571 0.016275333 -0.041321661 0.045651726 0.029758406 0.014879551 -0.019138175 0.000464517 -0.000973491 -0.016259764 -0.002779438 -0.005604859 0.013911475 0.000083535 -0.006884325 -0.003077720 0.000412236 0.001593178 0.005197245 0.002905454 -0.004663334 -0.010044266 0.001276903 -0.008499785 0.006016873 -0.002825209 0.007140634 0.019481524 -0.003197580 -0.015609291 0.009682200 -0.000115724 0.005651150 -0.008629946 0.000537985 -0.061904318 0.048308796 -0.016492627 0.000888755 0.008805051 -0.001067843 0.027571411 -0.031526613 -0.022001402 -0.008974374 -0.006074108 0.003700212 -0.003103339 0.007709683 -0.005706298 -0.002090160 -0.002098239 0.001478711 -0.001693228 0.008191804 0.004312828 0.009549266 -0.003739999 0.002498200 0.004826016 0.005654370 -0.004852779 0.004837982 -0.008878488 0.004479932 0.010495604 -0.002147243 -0.000365398 0.001632021 -0.002467919 0.000514865 -0.006512661 0.012408705 -0.000279548 0.002170272 0.001461011 0.000461272 0.000796337 0.005857974 -0.000498591 0.003130856 0.000805819 -0.000122510 -0.002254873 -0.003502392 0.000429045 0.000334822 -0.005380619 -0.000102562 -0.000744223 0.000738200 0.000165086 -0.003808612 -0.003264966 0.003102918 0.000695762 -0.001591431 -0.003272388 0.006271820 -0.002642727 -0.001513433 0.000677879 -0.003323954 0.000294441 0.000715108 -0.000665950 -0.003345791 -0.006113574 0.003039107 -0.004044957 -0.004729674 0.001230443 -0.000146575 0.002864112 0.003002074 -0.002494367 0.002219997 -0.003718661 0.002333571 0.005258870 -0.000876981 -0.000124890 0.061904318 0.014078095 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1068.62692648223 -1068.62693896593 -0.000012483702 -1068.62693777627 0.000001189659 -1068.62693906165 -0.000001285378 -1068.62693908799 -0.000000026337 -1068.62693909560 -0.000000007616 -1068.62693909607 -0.000000000462 -1068.62693909611 -0.000000000047 -1068.62693909613 -0.000000000018 -1068.62693910 9 1.063399915452e+03 -6.172397783054e+03 2.200006443884e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.788834 -18.748199 -18.732244 -14.065987 -14.040119 -9.998064 -9.987140 -9.962681 -9.955907 -9.952681 -9.946153 -9.926671 -9.924115 -9.918725 -9.916772 -9.916107 -9.913156 -9.907333 -9.905538 -9.905228 -9.904144 -9.903841 -9.902034 -9.900358 -0.965448 -0.951718 -0.930969 -0.916333 -0.853334 -0.779572 -0.771386 -0.731314 -0.706344 -0.673769 -0.672010 -0.669486 -0.658300 -0.645959 -0.624159 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0.06654 0.20823 1.17455 0.81391 0.78598 0.30355 0.89614 0.81538 0.76996 0.10101 0.04261 0.13614 1.17439 0.81393 0.75499 0.41719 0.88584 0.88712 0.81397 -0.15772 -0.09569 0.08161 1.17439 0.81402 0.75181 0.56407 0.91054 0.90052 0.80042 0.03904 0.21275 0.22063 1.17439 0.81406 0.75063 0.55304 0.91936 0.87970 0.81430 0.12922 0.15388 0.23147 1.17424 0.81437 0.73312 0.70016 0.77619 0.95573 0.95924 0.08551 0.20391 0.21978 1.17426 0.81441 0.73589 0.69954 0.91710 0.88241 0.88781 0.14768 0.17057 0.17122 1.17442 0.81414 0.75577 0.51826 0.91852 0.87977 0.80379 0.05564 0.09157 0.20778 1.17442 0.81415 0.75560 0.51784 0.90811 0.88910 0.80535 -0.00222 0.16500 0.19725 1.17442 0.81417 0.75563 0.52830 0.93032 0.87127 0.80007 0.14511 0.05494 0.16668 0.50912 0.18105 0.49183 0.19215 0.50366 0.18480 0.51428 0.25181 0.51147 0.23721 0.51043 0.26389 0.51301 0.25976 0.51319 0.22655 0.51595 0.25269 0.51047 0.26426 0.50334 0.21575 0.51037 0.25957 0.51193 0.27790 0.50925 0.22281 0.50975 0.24868 0.51616 0.25874 0.51620 0.25758 0.51598 0.25628 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 O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.283835 -0.252996 -0.310358 -0.394137 -0.118826 0.155822 0.202045 0.227612 -0.508172 -0.322814 0.361076 -0.321569 -0.368361 -0.028262 -0.407972 0.160778 0.424381 -0.388195 -0.420052 -0.622258 -0.600882 -0.219647 -0.224613 -0.240902 0.309826 0.316021 0.311535 0.233909 0.251324 0.225676 0.227232 0.260260 0.231355 0.225276 0.280905 0.230066 0.210176 0.267942 0.241564 0.225102 0.226217 0.227746 0.00000 -5.24131818e-01 3.84592627e-01 -1.00672363e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3322 0.9775 -2.5588 3.0460 -126.3636 -109.4409 -143.3981 -3.0433 10.4783 -1.0723 0.0373 16.9599 -16.9972 -3.0433 10.4783 -1.0723 64.3971 40.0547 43.7862 -69.9407 -72.9455 -61.5595 2.9425 -26.8990 10.6158 -34.1937 -12621.4827 -2665.1340 -370.7723 209.0242 74.9463 -112.1436 -80.9357 -76.7131 -47.4939 -2292.2251 -2406.9878 -622.1515 -72.4915 52.1873 60.1923 0 -1068.6269391 3.823E-9 9.718E-6 0.0277075,12.6092851,-12.6369926,-2.2625819,7.790379,-0.7972284 C01 [X(C19H18N2O3)] -0.5241318 0.3845926 -1.0067236 @ 0.000007578 -0.000002139 0.000003668 -0.000000502 -0.000001857 0.000004923 0.000006825 -0.000016396 -0.000014161 0.000013201 0.000018765 -0.000021720 0.000036655 0.000010220 -0.000009152 0.000031159 -0.000014734 -0.000009263 -0.000000794 0.000008095 0.000023501 -0.000028155 -0.000009645 0.000002238 -0.000011874 -0.000003015 -0.000011644 0.000001441 -0.000003678 0.000015306 -0.000027244 0.000018451 -0.000005195 -0.000011533 0.000004872 0.000004805 0.000010105 -0.000013500 0.000002037 -0.000017322 0.000006076 -0.000007425 0.000010326 -0.000005564 -0.000003384 0.000014529 0.000024007 0.000022679 -0.000000865 0.000000417 -0.000002195 0.000006839 -0.000002832 -0.000001104 0.000007867 0.000001464 -0.000003835 -0.000015850 -0.000004050 0.000009108 -0.000008984 0.000012638 0.000014023 -0.000003900 -0.000003787 0.000002895 -0.000000878 0.000006890 -0.000003159 -0.000004651 0.000003917 -0.000000295 0.000001937 0.000003940 0.000004208 -0.000003512 -0.000014596 -0.000004213 -0.000000684 -0.000001575 -0.000000821 0.000001498 -0.000006253 0.000000595 -0.000005206 0.000001513 -0.000002284 -0.000001139 0.000001913 0.000000826 -0.000004534 0.000005892 -0.000000795 0.000000386 -0.000001916 0.000000450 0.000003918 0.000004197 -0.000002532 -0.000003430 -0.000000327 0.000001900 0.000003656 -0.000005985 0.000000555 0.000006000 -0.000005438 -0.000006507 -0.000004073 -0.000008352 0.000003437 -0.000005137 -0.000005581 0.000000899 0.000002661 -0.000008618 -0.000003776 -0.000002683 -0.000000481 0.000000233 0.000000044 0.000004718 -0.000002647 -0.000003674 0.000002333 -0.000002178 304.21489999999983 AuxInfo=1/0/N:20,21,24,22,23,18,19,13,12,9,10,15,17,11,6,8,7,14,16,4,5,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:42OO1O1NNC3C3C3C3C3C3C3C3C3CC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s6;s4s8;s1s9;s7;s11s12;s2s8;s1;s3s5s14;s15;s17;s17;s5;s5;s18;s19;s22s23;s9;s4;s10;s12;s13;s15;s15;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000259574 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C19H18N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.21489999999983 0 1 AuxInfo=1/0/N:20,21,24,22,23,18,19,13,12,9,10,15,17,11,6,8,7,14,16,4,5,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:42OO1O1NNC3C3C3C3C3C3C3C3C3CC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s6;s4s8;s1s9;s7;s11s12;s2s8;s1;s3s5s14;s15;s17;s17;s5;s5;s18;s19;s22s23;s9;s4;s10;s12;s13;s15;s15;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8703.inp" -scrdir="/scratch/" chk=000259574-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 000259574 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000042 0.000015 0.044384 0.013816 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.507041e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1840.3644740112 276 648 276 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 42 42 42 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 0 304.21489999999983 AuxInfo=1/0/N:20,21,24,22,23,18,19,13,12,9,10,15,17,11,6,8,7,14,16,4,5,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:42OO1O1NNC3C3C3C3C3C3C3C3C3CC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s6;s4s8;s1s9;s7;s11s12;s2s8;s1;s3s5s14;s15;s17;s17;s5;s5;s18;s19;s22s23;s9;s4;s10;s12;s13;s15;s15;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.279401 0.000000 7.936556 3.523115 0.000000 5.584224 4.654714 4.230543 0.000000 8.053805 2.936679 2.331844 5.651526 0.000000 3.746493 2.987754 4.391513 2.287733 5.043484 0.000000 4.189472 4.357114 4.993654 1.412590 6.043955 1.431262 0.000000 5.110136 2.394341 2.946167 2.276893 3.752061 1.462654 2.327490 0.000000 2.490843 3.090526 5.454919 3.628954 5.696639 1.417054 2.465875 2.640862 0.000000 6.027682 3.721846 2.874712 1.380540 4.318541 2.307541 2.288410 1.413970 3.708239 0.000000 1.406310 4.487981 6.743967 4.178552 7.091446 2.422301 2.788642 3.849810 1.412915 4.657850 0.000000 3.690091 5.463276 6.397936 2.565274 7.391566 2.489119 1.410886 3.680664 2.891935 3.669988 2.464216 0.000000 2.378801 5.496009 7.145384 3.774936 7.829257 2.823599 2.407117 4.255630 2.481517 4.647930 1.428010 1.405182 0.000000 5.718882 1.279588 2.447933 3.691532 2.519325 2.593932 3.735757 1.454895 3.277643 2.576473 4.666293 5.026242 5.384231 0.000000 1.471830 4.920543 8.027660 6.420644 7.787832 4.289503 5.110764 5.429195 2.874348 6.579997 2.456212 4.916890 3.729820 5.665706 0.000000 7.264627 2.457170 1.279284 4.401142 1.384482 3.962029 4.860424 2.569105 4.808617 3.048743 6.178475 6.240728 6.785264 1.549022 7.192824 0.000000 2.428302 6.329525 9.524523 7.849810 9.182933 5.778345 6.499023 6.943836 4.370617 8.078486 3.738543 6.115344 4.798393 7.148117 1.516196 8.660646 0.000000 2.812314 7.410220 10.473139 8.331118 10.203281 6.451970 6.937274 7.734632 5.115140 8.743384 4.185494 6.306628 4.924209 8.111876 2.556023 9.642306 1.416364 0.000000 3.702829 6.796149 10.131328 8.914435 9.631525 6.750020 7.612028 7.777872 5.339074 9.004796 4.924975 7.346481 6.069759 7.771076 2.533991 9.220543 1.416902 2.444090 0.000000 9.505974 4.358092 2.773299 6.658672 1.475103 6.369515 7.249588 4.991808 7.118997 5.287834 8.510376 8.635250 9.180576 3.873736 9.246802 2.454972 10.637431 11.674394 11.042557 0.000000 7.814991 2.872709 3.715074 6.374273 1.475636 5.341996 6.502056 4.315548 5.681522 5.161727 7.042387 7.737028 7.953986 3.003962 7.347041 2.554214 8.629623 9.652370 8.993427 2.492058 0.000000 4.203097 8.695899 11.840008 9.734248 11.486548 7.862115 8.336066 9.133747 6.515852 10.155561 5.586898 7.651270 6.257784 9.460514 3.850556 10.981195 2.453312 1.412864 2.820130 12.952396 10.859218 0.000000 4.847353 8.178661 11.539029 10.239505 10.980538 8.109813 8.907312 9.171127 6.694545 10.382470 6.162779 8.531239 7.196868 9.169991 3.838205 10.612439 2.457200 2.826170 1.413077 12.384560 10.275740 2.444156 0.000000 5.051824 9.038891 12.330883 10.610966 11.844089 8.601159 9.230397 9.781356 7.201723 10.905475 6.443542 8.668444 7.281144 9.937254 4.356547 11.424898 2.841215 2.452828 2.449267 13.282648 11.145550 1.414403 1.414033 0.000000 2.814909 2.466649 5.431399 4.452491 5.301242 2.165721 3.447572 2.942937 1.091281 4.239119 2.210529 3.982757 3.487563 3.066100 2.603956 4.602782 4.101786 5.073374 4.851316 6.751892 5.096404 6.418052 6.244868 6.920894 0.000000 6.321968 5.647657 4.812611 1.018769 6.414424 3.270760 2.164605 3.256426 4.557806 2.134093 4.934388 2.925472 4.284981 4.629752 7.274211 5.166589 8.659826 9.045230 9.770747 7.296696 7.222780 10.431305 11.068104 11.370135 5.434114 0.000000 7.105402 4.249610 2.326361 2.172042 4.110654 3.369968 3.322717 2.251811 4.749328 1.087044 5.741661 4.662272 5.710865 2.989185 7.608366 2.884723 9.115378 9.811466 9.998243 4.809670 5.181353 11.222663 11.387131 11.949021 5.186760 2.555508 0.000000 4.554359 6.476317 7.044929 2.915556 8.216161 3.488673 2.197947 4.522445 3.987009 4.218155 3.458170 1.095110 2.175675 5.931859 5.875290 7.028073 6.972448 7.014522 8.239612 9.386678 8.646812 8.299688 9.360786 9.391272 5.077843 2.890199 5.087018 0.000000 2.536955 6.520604 8.230972 4.719327 8.909881 3.916512 3.414634 5.349003 3.450747 5.690308 2.168913 2.181623 1.093924 6.467019 4.006285 7.878104 4.771649 4.615756 6.089106 10.269511 8.988351 5.836196 7.062679 6.958792 4.370004 5.095927 6.736947 2.525344 0.000000 2.110129 4.414744 7.642497 6.304861 7.153352 4.120179 5.079742 5.116064 2.766129 6.328673 2.705571 5.075244 4.035320 5.211768 1.111652 6.696778 2.173894 3.081804 3.056072 8.621306 6.573527 4.335157 4.316791 4.838381 2.308872 7.203098 7.320153 6.078601 4.460312 0.000000 2.123210 4.481590 7.591435 6.377627 7.413034 4.197885 5.150671 5.196673 2.840554 6.405747 2.759634 5.133650 4.082591 5.301464 1.108981 6.793566 2.173622 3.426019 2.684262 8.833459 7.055727 4.599190 4.079971 4.865367 2.373487 7.268161 7.387492 6.131685 4.489370 1.795854 0.000000 2.468411 7.379100 10.232449 7.733780 10.094668 6.036914 6.339448 7.387197 4.809397 8.272523 3.713760 5.581238 4.214622 7.929730 2.755917 9.460834 2.169706 1.094121 3.431474 11.568386 9.621753 2.184417 3.920167 3.447702 4.980301 8.376953 9.350976 6.202665 3.798610 3.197369 3.746921 0.000000 4.061491 6.255077 9.614962 8.825901 9.053553 6.603614 7.603488 7.480628 5.237611 8.769217 5.087812 7.519170 6.346124 7.311631 2.734629 8.694663 2.181608 3.440030 1.097478 10.419570 8.421654 3.917552 2.176099 3.441076 4.585183 9.728992 9.708707 8.476238 6.524589 3.164927 2.468389 4.338500 0.000000 10.047951 5.049114 3.482410 7.062603 2.132463 6.900905 7.707434 5.542962 7.680095 5.734467 9.040472 9.078500 9.662573 4.528987 9.817251 3.171118 11.194474 12.162313 11.652532 1.106852 2.794764 13.435851 12.974283 13.814589 7.352523 7.641921 5.207677 9.788112 10.741183 9.108905 9.504746 12.008268 11.084288 0.000000 9.748337 4.729092 2.261860 6.382382 2.103396 6.398167 7.131601 4.955767 7.296724 5.014139 8.663239 8.540121 9.210780 4.029709 9.611922 2.489629 11.050164 12.077197 11.502630 1.100049 3.417637 13.392171 12.875665 13.764007 7.048440 6.921709 4.370157 9.213608 10.304443 9.079532 9.155247 11.927205 10.883750 1.800451 0.000000 9.986915 4.721101 3.582756 7.556191 2.125141 7.066074 8.053327 5.743769 7.677172 6.181939 9.087682 9.421298 9.867805 4.487351 9.586156 3.200984 10.918375 12.033730 11.187022 1.106472 2.741609 13.262723 12.498071 13.480249 7.182404 8.239120 5.762434 10.224975 10.950152 8.968998 9.095622 12.022770 10.481392 1.797453 1.803998 0.000000 8.626316 3.907600 4.357262 7.024084 2.107329 6.158913 7.231961 5.124587 6.538017 5.825217 7.856564 8.458866 8.717998 3.933989 8.170651 3.328163 9.412345 10.368733 9.796145 2.619981 1.106554 11.550728 11.036775 11.859734 5.997158 7.809709 5.747776 9.324173 9.738625 7.318578 7.970900 10.306339 9.266848 2.472622 3.656644 2.875898 0.000000 6.841942 2.291527 3.977065 5.845721 2.135295 4.588366 5.792005 3.773055 4.798054 4.771334 6.111703 6.939246 7.057575 2.591461 6.388196 2.717364 7.665570 8.634505 8.106923 3.421461 1.096816 9.848549 9.387168 10.190982 4.208728 6.744492 5.003061 7.881275 8.062866 5.567761 6.194616 8.575557 7.615891 3.693218 4.222935 3.792795 1.798320 0.000000 8.052447 3.073638 4.302277 7.124790 2.137732 5.887835 7.150028 4.945798 6.050337 5.915728 7.410460 8.348298 8.444139 3.528424 7.411771 3.178419 8.614215 9.736754 8.804503 2.909557 1.106160 10.880063 10.052179 11.026582 5.312274 8.014472 5.975607 9.310043 9.458416 6.677350 7.010888 9.828586 8.128098 3.383789 3.841125 2.731782 1.799112 1.778983 0.000000 4.843229 9.556420 12.609938 10.242446 12.306085 8.506781 8.842908 9.827274 7.219923 10.766902 6.177447 8.033177 6.654796 10.250359 4.729247 11.775553 3.443777 2.175444 3.916104 13.778521 11.688269 1.095998 3.438241 2.179157 7.232957 10.871784 11.843285 8.571517 6.091868 5.172386 5.553230 2.514775 5.013506 14.219446 14.208683 14.138750 12.340390 10.651064 11.771051 0.000000 5.813923 8.703990 12.100802 11.081304 11.452798 8.908115 9.780776 9.886318 7.502516 11.142403 7.082428 9.476794 8.168137 9.766941 4.709288 11.155458 3.447247 3.921959 2.176552 12.814014 10.706984 3.439316 1.095813 2.180571 6.955662 11.936448 12.116490 10.331836 8.075343 5.143206 4.774977 5.015911 2.500759 13.433239 13.329992 12.837913 11.471500 9.880355 10.377663 4.346774 0.000000 6.115592 10.103567 13.417355 11.685951 12.891465 9.692679 10.299491 10.876308 8.295444 11.997544 7.513486 9.695642 8.299924 11.020327 5.452292 12.500543 3.937034 3.446076 3.443030 14.323424 12.154886 2.182459 2.181314 1.095819 8.012489 12.430802 13.042773 10.380992 7.913565 5.910468 5.940869 4.355037 4.346250 14.847405 14.823832 14.496722 12.847729 11.206072 12.007914 2.513366 2.514583 0.000000 C19H18N2O3 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 0 304.21489999999983 AuxInfo=1/0/N:20,21,24,22,23,18,19,13,12,9,10,15,17,11,6,8,7,14,16,4,5,2,3,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:42OO1O1NNC3C3C3C3C3C3C3C3C3CC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s6;s4s8;s1s9;s7;s11s12;s2s8;s1;s3s5s14;s15;s17;s17;s5;s5;s18;s19;s22s23;s9;s4;s10;s12;s13;s15;s15;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4062463 0.0965617 0.0797671 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= 16290 NPrTT= 83994 LenC2= 12802 LenP2D= 39628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.14D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 261 261 261 261 261 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1068.22921088280 -1068.33737375128 -0.108162868477 -1068.44247013638 -0.105096385103 -1067.88430573045 0.558164405934 -1068.58448428867 -0.700178558223 -1068.62406787022 -0.039583581544 -1068.62665830335 -0.002590433138 -1068.62680871517 -0.000150411818 -1068.62684221287 -0.000033497698 -1068.62685250226 -0.000010289385 -1068.62693838522 -0.000085882961 -1068.62693754481 0.000000840409 -1068.62693877002 -0.000001225210 -1068.62693874975 0.000000020270 -1068.62693884901 -0.000000099261 -1068.62693885405 -0.000000005039 -1068.62693885441 -0.000000000357 -1068.62693885439 0.000000000018 -1068.62693885441 -0.000000000023 -1068.62693885 19 1.063399864463e+03 -6.172397660014e+03 2.200006382685e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510409. IVT= 250930 IEndB= 250930 NGot= 939524096 MDV= 208640516 LenX= 208640516 LenY= 208563899 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= 38226 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741272059. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 7.46D+02 1.58D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 3.25D+02 4.84D+00. 126 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 1.08D+00 6.55D-02. 126 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 4.83D-04 1.31D-03. 93 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 7.26D-08 1.93D-05. 16 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 8.69D-12 2.29D-07. 3 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 2.51D-15 3.12D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 616 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.957 -6.839 264.397 -6.810 14.708 121.864 583.553 20.601 575.419 -26.658 44.228 213.944 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4001.200S 2018-02-20T23:34:40.000+01:00 -18.78883 -18.74819 -18.73224 -14.06599 -14.04012 -9.99806 -9.98714 -9.96268 -9.95591 -9.95268 -9.94616 -9.92667 -9.92411 -9.91873 -9.91678 -9.91611 -9.91316 -9.90734 -9.90554 -9.90523 -9.90415 -9.90384 -9.90204 -9.90036 -0.96545 -0.95172 -0.93097 -0.91633 -0.85333 -0.77957 -0.77139 -0.73131 -0.70634 -0.67377 -0.67201 -0.66949 -0.65830 -0.64596 -0.62416 -0.60417 -0.56938 -0.55279 -0.54398 -0.52539 -0.52314 -0.49936 -0.48069 -0.46402 -0.46092 -0.44862 -0.44063 -0.42537 -0.42220 -0.41725 -0.41188 -0.40096 -0.39516 -0.39352 -0.38702 -0.37336 -0.37251 -0.36971 -0.36557 -0.35906 -0.35870 -0.35510 -0.35089 -0.34144 -0.33350 -0.33076 -0.31851 -0.31389 -0.30931 -0.30342 -0.29900 -0.28078 -0.26538 -0.25261 -0.23104 -0.22369 -0.21844 -0.20649 -0.20024 -0.18629 -0.18309 -0.09514 -0.05123 -0.03690 -0.03582 -0.01131 -0.00949 0.03831 0.05664 0.05906 0.07976 0.09012 0.09455 0.09634 0.09857 0.10255 0.10671 0.11955 0.12251 0.13235 0.13464 0.13618 0.14571 0.15028 0.15291 0.15891 0.16034 0.16383 0.16855 0.17265 0.17566 0.18473 0.18797 0.18921 0.20154 0.20223 0.21245 0.21603 0.21888 0.22371 0.23026 0.24113 0.24581 0.25310 0.26274 0.26547 0.26916 0.27307 0.27517 0.28286 0.28809 0.29253 0.29807 0.30079 0.30909 0.31123 0.31388 0.32468 0.32886 0.33571 0.33998 0.34438 0.34523 0.34965 0.35110 0.35904 0.36035 0.36268 0.36544 0.37249 0.37864 0.38097 0.39104 0.39895 0.40259 0.40370 0.40703 0.41110 0.41191 0.41980 0.42149 0.42941 0.43414 0.44121 0.44900 0.45693 0.46903 0.47431 0.48220 0.49247 0.49707 0.50224 0.51066 0.51199 0.52156 0.53321 0.54960 0.55787 0.57083 0.57621 0.60183 0.60910 0.61261 0.62589 0.63038 0.63397 0.65033 0.66153 0.66557 0.67558 0.69804 0.71561 0.72037 0.73310 0.76027 0.78624 0.79098 0.80552 0.82295 0.82937 0.83129 0.84355 0.86025 0.86665 0.88955 0.90517 0.90807 0.91734 0.92129 0.94429 0.95120 0.95387 0.96731 0.96934 0.98545 0.99890 1.01456 1.03446 1.03692 1.04372 1.06075 1.07673 1.08276 1.08846 1.09855 1.11442 1.12405 1.13072 1.14692 1.15367 1.16892 1.18776 1.19402 1.21525 1.24968 1.26178 1.26957 1.29981 1.31682 1.34353 1.35361 1.40569 1.45070 1.47025 1.48253 1.68918 1.71641 1.83051 22.26917 22.33840 22.48763 22.52429 22.52772 22.53807 22.55682 22.56501 22.57165 22.59298 22.60184 22.60941 22.66105 22.66902 22.68136 22.71670 22.74880 22.77887 22.81228 31.47814 31.48908 41.56095 41.56724 41.57700 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 O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.283846 -0.253025 -0.310382 -0.394140 -0.118836 0.155849 0.202056 0.227490 -0.508201 -0.322707 0.361027 -0.321563 -0.368297 -0.028181 -0.407918 0.160824 0.424295 -0.388184 -0.419988 -0.622237 -0.600895 -0.219630 -0.224629 -0.240898 0.309830 0.316022 0.311470 0.233909 0.251309 0.225659 0.227219 0.260267 0.231345 0.225266 0.280905 0.230063 0.210174 0.267941 0.241574 0.225089 0.226231 0.227745 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 O O N N C C C C C C C C C C C C C C C C C C C -0.283846 -0.253025 -0.310382 -0.078118 -0.118836 0.155849 0.202056 0.227490 -0.198371 -0.011238 0.361027 -0.087654 -0.116987 -0.028181 0.044959 0.160824 0.424295 -0.127917 -0.188644 0.113997 0.118794 0.005458 0.001601 -0.013153 0.00000 5.36654772e-01 3.44560174e-01 1.01459747e+00 3.42956731e+02 -6.83899016e+00 2.64396632e+02 -6.80955092e+00 1.47079922e+01 1.21864165e+02 -3.1545 0.0001 0.0006 0.0008 3.3817 5.3577 19.4856 24.4356 35.6973 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.2947 24.4145 35.6838 37.3184 45.1668 76.1615 83.8517 106.0299 116.9312 131.7737 138.4674 156.8432 164.7489 210.9593 227.8170 234.9908 270.8446 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