Gaussian 09 GINC-KIMIK2034 CBGUSER 000286370 EM64L-G09RevD.01 27-Mar-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 348.2689999999997 0 1 AuxInfo=1/0/N:27,28,23,25,24,26,13,14,19,21,20,22,11,12,9,10,17,18,5,6,7,8,15,16,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1/rA:46O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s7;s8s9;s5;s6;s11;s12s13;s1s3;s2s4;s15;s16;s17;s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s9;s10;s11;s12;s3;s4;s13;s14;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25460.inp" -scrdir="/scratch/" chk=000286370.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 000286370 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 16 16 14 14 12 12 12 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 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 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 2 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 4 5 5 5 6 6 7 8 9 9 10 11 11 12 12 13 13 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 15 16 7 15 33 8 16 34 6 7 11 8 12 9 10 10 29 30 13 31 14 32 14 35 36 17 18 19 21 20 22 23 37 24 38 25 39 26 40 27 41 28 42 27 43 28 44 45 46 1.2136 1.2136 1.4319 1.4101 1.0258 1.4319 1.4101 1.0258 1.4197 1.4486 1.4318 1.4486 1.4318 1.3813 1.3813 1.4138 1.0987 1.0987 1.3721 1.0915 1.3721 1.0915 1.4223 1.0889 1.0889 1.5016 1.5016 1.4004 1.4005 1.4004 1.4005 1.398 1.0912 1.398 1.0912 1.3976 1.0901 1.3976 1.0901 1.3988 1.0894 1.3988 1.0894 1.3993 1.0892 1.3993 1.0892 1.0898 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 15 8 8 16 6 6 7 5 5 8 3 3 5 4 4 6 7 7 10 8 8 9 5 5 13 6 6 14 11 11 14 12 12 13 1 1 3 2 2 4 15 15 19 16 16 20 17 17 23 18 18 24 17 17 25 18 18 26 19 19 27 20 20 28 21 21 27 22 22 28 23 23 25 24 24 26 3 3 3 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 33 33 16 34 34 7 11 11 8 12 12 5 9 9 6 10 10 10 29 29 9 30 30 13 31 31 14 32 32 14 35 35 13 36 36 3 17 17 4 18 18 19 21 21 20 22 22 23 37 37 24 38 38 25 39 39 26 40 40 27 41 41 28 42 42 27 43 43 28 44 44 25 45 45 26 46 46 126.1769 115.7204 118.0871 126.1771 115.7203 118.087 119.1189 118.6552 122.2259 119.1189 118.6553 122.2258 118.0168 121.9326 120.0499 118.0166 121.9328 120.05 120.8309 121.0887 118.0804 120.8309 121.0887 118.0803 121.3799 119.045 119.575 121.3798 119.0449 119.5752 119.9645 121.0185 119.017 119.9646 121.0184 119.017 123.4132 124.0661 112.5189 123.4133 124.066 112.5189 118.9007 120.4489 120.6143 118.9007 120.4489 120.6142 119.5282 120.0756 120.3935 119.5282 120.0756 120.3935 119.537 120.2916 120.166 119.537 120.2917 120.166 120.0747 119.8536 120.0706 120.0747 119.8536 120.0705 120.071 119.9031 120.0252 120.071 119.9031 120.0251 120.1712 119.9193 119.9088 120.1711 119.9194 119.9088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 33 33 7 7 33 33 16 16 34 34 8 8 34 34 7 7 11 11 6 6 11 11 6 6 7 7 5 5 12 12 5 5 8 8 3 3 5 5 4 4 6 6 7 7 29 29 5 5 31 31 6 6 32 32 11 11 35 35 1 1 3 3 2 2 4 4 15 15 21 21 15 15 19 19 16 16 22 22 16 16 20 20 17 17 37 37 18 18 38 38 17 17 39 39 18 18 40 40 19 19 41 41 20 20 42 42 21 21 43 43 22 22 44 44 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 7 7 7 7 15 15 15 15 8 8 8 8 16 16 16 16 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 5 9 5 9 1 17 1 17 6 10 6 10 2 18 2 18 8 12 8 12 3 9 3 9 13 31 13 31 4 10 4 10 14 32 14 32 10 29 10 29 9 30 9 30 8 30 8 30 14 35 14 35 13 36 13 36 12 36 12 36 19 21 19 21 20 22 20 22 23 37 23 37 25 39 25 39 24 38 24 38 26 40 26 40 27 41 27 41 28 42 28 42 27 43 27 43 28 44 28 44 25 45 25 45 26 46 26 46 23 45 23 45 24 46 24 46 -176.8865 3.4064 1.6424 -178.0648 0.6275 -179.8453 -177.8702 1.657 -176.8878 3.405 1.641 -178.0662 0.6278 -179.8449 -177.8699 1.6575 -0.3048 179.6974 179.6973 -0.3005 -179.4894 0.2235 0.5084 -179.7787 0.1944 -179.702 -179.8034 0.3002 -179.4892 0.2237 0.5085 -179.7785 0.1944 -179.702 -179.8034 0.3002 179.649 -0.4612 -0.0523 179.8375 179.6489 -0.4612 -0.0525 179.8373 -0.0334 -179.9265 -179.9265 0.1804 0.0298 -179.9671 179.9257 -0.0713 0.0299 -179.9671 179.9257 -0.0712 -0.1439 179.8531 179.8531 -0.1499 64.2894 -113.5372 -115.2342 66.9392 64.2882 -113.5382 -115.2355 66.9381 -178.5437 0.8677 -0.7208 178.6906 178.2966 -0.8658 0.5075 -178.6549 -178.5438 0.8677 -0.721 178.6905 178.2966 -0.8658 0.5077 -178.6548 0.4189 -179.9786 -178.9906 0.6118 0.419 -179.9787 -178.9906 0.6117 0.008 -179.6847 179.1715 -0.5212 0.008 -179.6847 179.1715 -0.5212 0.0905 179.7774 -179.5111 0.1759 0.0905 179.7774 -179.511 0.176 -0.3057 -179.9927 179.3867 -0.3004 -0.3057 -179.9927 179.3866 -0.3004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 253 276 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 46 46 46 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= 20910 NPrTT= 108522 LenC2= 15721 LenP2D= 48331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.65D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 253 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00464 0.00744 0.01269 0.01335 0.01412 0.01469 0.01557 0.01583 0.01591 0.01666 0.01668 0.01693 0.01711 0.01752 0.01837 0.01933 0.01961 0.02003 0.02050 0.02083 0.02091 0.02095 0.02099 0.02101 0.02102 0.02102 0.02105 0.02107 0.02107 0.02108 0.02109 0.02110 0.02111 0.02112 0.02121 0.02142 0.02172 0.02206 0.02278 0.02367 0.03216 0.04640 0.13525 0.15137 0.15723 0.15983 0.15997 0.15998 0.15998 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16002 0.16005 0.16024 0.16068 0.16244 0.21779 0.21999 0.21999 0.22000 0.22001 0.22028 0.22178 0.22474 0.22834 0.23138 0.23479 0.23701 0.24480 0.24503 0.24859 0.24987 0.24994 0.24997 0.24999 0.25266 0.25820 0.30802 0.32211 0.33673 0.33825 0.34636 0.34637 0.34675 0.34712 0.34771 0.34806 0.34841 0.34845 0.34882 0.34885 0.34908 0.34909 0.34935 0.34936 0.35677 0.36967 0.38045 0.38689 0.39376 0.40714 0.41450 0.41659 0.41702 0.41758 0.41777 0.41939 0.43081 0.43346 0.43434 0.43521 0.43989 0.44654 0.45611 0.45661 0.45782 0.45826 0.45986 0.46142 0.46338 0.47094 0.48568 0.49178 0.50039 0.56334 0.84135 0.98297 RFO step: Lambda=-2.21596060D-07. 1 2 0.00062836 0.00000027 0.00000091 0.00000090 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 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 2.39957 2.39957 2.68283 2.64394 1.92690 2.68282 2.64394 1.92690 2.74522 2.74270 2.71271 2.74270 2.71271 2.65279 2.65279 2.67894 2.06105 2.06106 2.63815 2.07215 2.63815 2.07215 2.69278 2.06897 2.06897 2.85118 2.85118 2.68103 2.68502 2.68103 2.68502 2.66367 2.06881 2.66367 2.06881 2.66917 2.07443 2.66917 2.07443 2.67487 2.06992 2.67487 2.06992 2.67196 2.07016 2.67196 2.07016 2.07029 2.07029 2.24745 2.02769 2.00765 2.24742 2.02770 2.00766 2.08158 2.06298 2.13862 2.08158 2.06298 2.13862 2.06675 2.13034 2.08598 2.06676 2.13033 2.08599 2.11537 2.07767 2.09010 2.11537 2.07768 2.09009 2.13026 2.10852 2.04423 2.13026 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0.00091 0.00095 0.00057 0.00060 0.00067 0.00072 0.00080 0.00084 0.00010 0.00010 0.00006 0.00006 -0.00003 0.00010 0.00000 0.00013 0.00011 0.00011 0.00006 0.00006 -0.00005 0.00009 0.00000 0.00013 -0.00008 -0.00011 -0.00008 -0.00011 -0.00008 -0.00011 -0.00007 -0.00010 -0.00004 -0.00003 -0.00019 -0.00018 -0.00004 -0.00003 -0.00020 -0.00019 0.00004 0.00000 0.00007 0.00003 0.00004 0.00000 0.00007 0.00003 0.00003 0.00007 0.00002 0.00006 0.00002 0.00006 0.00001 0.00005 -0.00005 -0.00005 0.00010 0.00004 -0.00003 0.00011 0.00005 -0.00003 0.00001 0.00008 0.00013 0.00007 0.00013 -0.00004 -0.00004 0.00004 -0.00003 -0.00003 -0.00007 -0.00001 -0.00007 -0.00001 0.00005 0.00001 0.00001 -0.00003 -0.00004 0.00004 0.00002 0.00004 0.00002 0.00004 0.00002 0.00004 0.00002 -0.00006 0.00001 -0.00006 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00008 0.00001 0.00009 0.00001 0.00001 0.00001 -0.00015 -0.00006 0.00020 -0.00011 -0.00008 0.00018 -0.00001 -0.00003 0.00004 0.00000 -0.00003 0.00003 0.00007 -0.00006 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0.00001 -0.00006 -0.00013 -0.00006 -0.00006 0.00001 -0.00072 -0.00090 -0.00078 -0.00096 -0.00076 -0.00095 -0.00077 -0.00096 -0.00026 -0.00009 -0.00009 0.00008 0.00031 0.00018 0.00013 0.00000 -0.00027 -0.00010 -0.00008 0.00009 0.00031 0.00018 0.00012 -0.00002 -0.00002 0.00001 -0.00019 -0.00017 -0.00002 0.00001 -0.00020 -0.00017 -0.00006 -0.00022 0.00007 -0.00010 -0.00005 -0.00022 0.00007 -0.00010 0.00009 0.00010 0.00006 0.00008 0.00009 0.00011 0.00006 0.00008 -0.00005 -0.00007 0.00012 0.00010 -0.00005 -0.00007 0.00012 0.00010 0.00007 0.00007 0.00030 0.00007 -0.00002 0.00031 0.00008 -0.00002 0.00012 0.00002 0.00019 0.00001 0.00019 0.00001 0.00002 -0.00004 -0.00002 -0.00002 -0.00009 -0.00003 -0.00009 -0.00003 0.00002 0.00001 0.00001 -0.00030 -0.00030 -0.00007 0.00023 -0.00007 0.00023 0.00014 0.00002 0.00013 0.00002 -0.00017 -0.00004 -0.00017 -0.00004 -0.00009 0.00000 -0.00009 0.00000 0.00017 0.00001 0.00017 0.00001 0.00001 0.00001 -0.00013 -0.00021 0.00032 -0.00009 -0.00023 0.00030 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0.00050 0.00060 0.00060 0.00070 -0.00004 -0.00007 0.00027 0.00024 -0.00004 -0.00007 0.00027 0.00024 0.00022 0.00025 0.00024 0.00028 0.00019 0.00005 -0.00021 -0.00036 -0.00009 -0.00024 0.00003 -0.00012 -0.00016 0.00001 -0.00003 0.00014 0.00028 0.00028 0.00013 0.00013 -0.00015 0.00001 -0.00002 0.00014 0.00027 0.00027 0.00012 0.00012 -0.00009 -0.00010 -0.00027 -0.00027 -0.00010 -0.00010 -0.00027 -0.00027 -0.00010 -0.00026 -0.00013 -0.00028 -0.00009 -0.00025 -0.00012 -0.00028 0.00012 0.00010 0.00013 0.00010 0.00013 0.00010 0.00013 0.00011 -0.00003 0.00000 0.00013 0.00016 -0.00003 -0.00001 0.00013 0.00016 2.39964 2.39964 2.68313 2.64401 1.92688 2.68314 2.64401 1.92688 2.74534 2.74271 2.71290 2.74271 2.71290 2.65281 2.65281 2.67890 2.06103 2.06103 2.63806 2.07212 2.63806 2.07212 2.69280 2.06898 2.06898 2.85088 2.85088 2.68095 2.68524 2.68095 2.68524 2.66380 2.06882 2.66380 2.06882 2.66900 2.07439 2.66900 2.07439 2.67478 2.06992 2.67478 2.06992 2.67212 2.07018 2.67212 2.07018 2.07031 2.07031 2.24732 2.02748 2.00797 2.24734 2.02747 2.00796 2.08153 2.06292 2.13873 2.08154 2.06293 2.13872 2.06677 2.13023 2.08607 2.06676 2.13025 2.08607 2.11535 2.07760 2.09020 2.11534 2.07760 2.09019 2.13031 2.10837 2.04434 2.13031 2.10837 2.04434 2.08972 2.09748 2.09599 2.08972 2.09748 2.09599 2.16073 2.12142 2.00088 2.16074 2.12142 2.00088 2.04637 2.15636 2.07991 2.04637 2.15636 2.07991 2.10232 2.06182 2.11901 2.10232 2.06182 2.11901 2.09977 2.11026 2.07180 2.09977 2.11026 2.07181 2.09685 2.09171 2.09462 2.09685 2.09171 2.09462 2.09683 2.09102 2.09524 2.09683 2.09102 2.09524 2.09039 2.09742 2.09529 2.09039 2.09742 2.09529 -3.04770 0.10998 0.06100 -3.06451 0.07820 -3.08155 -3.03080 0.09263 -3.04764 0.11004 0.06106 -3.06444 0.07825 -3.08158 -3.03075 0.09260 -0.03524 3.10788 3.10789 -0.03218 -3.09982 0.02610 0.04017 -3.11709 0.02035 -3.10113 -3.11966 0.04205 -3.09980 0.02612 0.04019 -3.11707 0.02035 -3.10111 -3.11966 0.04206 3.11779 -0.03432 -0.00754 3.12353 3.11777 -0.03434 -0.00756 3.12351 -0.00188 -3.13288 -3.13288 0.01931 0.00486 -3.13685 3.12703 -0.01467 0.00485 -3.13684 3.12702 -0.01468 -0.01776 3.12394 3.12394 -0.01754 0.41251 -2.69320 -2.71138 0.46610 0.41245 -2.69325 -2.71135 0.46613 -3.13307 -0.00011 -0.02572 3.10723 3.12580 0.04086 0.02075 -3.06419 -3.13306 -0.00011 -0.02572 3.10723 3.12580 0.04086 0.02074 -3.06420 0.01110 -3.13392 -3.12156 0.01660 0.01110 -3.13392 -3.12156 0.01660 -0.00117 -3.12731 3.08501 -0.04114 -0.00116 -3.12731 3.08501 -0.04114 0.00875 3.13681 -3.12941 -0.00135 0.00875 3.13681 -3.12941 -0.00135 -0.01369 3.14142 3.11242 -0.01565 -0.01369 3.14142 3.11242 -0.01565 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000021 0.003094 0.000628 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.805986e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 9 9 10 11 11 12 12 13 13 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 15 16 7 15 33 8 16 34 6 7 11 8 12 9 10 10 29 30 13 31 14 32 14 35 36 17 18 19 21 20 22 23 37 24 38 25 39 26 40 27 41 28 42 27 43 28 44 45 46 1.2698 1.2698 1.4197 1.3991 1.0197 1.4197 1.3991 1.0197 1.4527 1.4514 1.4355 1.4514 1.4355 1.4038 1.4038 1.4176 1.0907 1.0907 1.396 1.0965 1.396 1.0965 1.425 1.0949 1.0949 1.5088 1.5088 1.4187 1.4208 1.4187 1.4208 1.4096 1.0948 1.4096 1.0948 1.4125 1.0977 1.4125 1.0977 1.4155 1.0954 1.4155 1.0954 1.4139 1.0955 1.4139 1.0955 1.0956 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 7 7 15 8 8 16 6 6 7 5 5 8 3 3 5 4 4 6 7 7 10 8 8 9 5 5 13 6 6 14 11 11 14 12 12 13 1 1 3 2 2 4 15 15 19 16 16 20 17 17 23 18 18 24 17 17 25 18 18 26 19 19 27 20 20 28 21 21 27 22 22 28 23 23 25 24 24 26 3 3 3 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 33 33 16 34 34 7 11 11 8 12 12 5 9 9 6 10 10 10 29 29 9 30 30 13 31 31 14 32 32 14 35 35 13 36 36 3 17 17 4 18 18 19 21 21 20 22 22 23 37 37 24 38 38 25 39 39 26 40 40 27 41 41 28 42 42 27 43 43 28 44 44 25 45 45 26 46 46 128.7692 116.178 115.0299 128.7679 116.1786 115.0306 119.266 118.2002 122.5338 119.2658 118.2002 122.534 118.4159 122.0598 119.5181 118.4166 122.0589 119.5182 121.2017 119.042 119.7536 121.2017 119.042 119.7536 122.0552 120.8091 117.1259 122.0552 120.8092 117.1259 119.7308 120.1746 120.0946 119.7308 120.1745 120.0946 123.8088 121.5382 114.6443 123.8083 121.5387 114.6446 117.2375 123.5626 119.1684 117.2376 123.5625 119.1684 120.4552 118.1282 121.4146 120.4551 118.1282 121.4147 120.3093 120.9345 118.6786 120.3094 120.9344 118.6786 120.1423 119.8462 120.0113 120.1423 119.8461 120.0113 120.1395 119.7985 120.0559 120.1395 119.7985 120.0559 119.7678 120.1731 120.0545 119.7678 120.1731 120.0545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 33 33 7 7 33 33 16 16 34 34 8 8 34 34 7 7 11 11 6 6 11 11 6 6 7 7 5 5 12 12 5 5 8 8 3 3 5 5 4 4 6 6 7 7 29 29 5 5 31 31 6 6 32 32 11 11 35 35 1 1 3 3 2 2 4 4 15 15 21 21 15 15 19 19 16 16 22 22 16 16 20 20 17 17 37 37 18 18 38 38 17 17 39 39 18 18 40 40 19 19 41 41 20 20 42 42 21 21 43 43 22 22 44 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 7 7 7 7 15 15 15 15 8 8 8 8 16 16 16 16 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 5 9 5 9 1 17 1 17 6 10 6 10 2 18 2 18 8 12 8 12 3 9 3 9 13 31 13 31 4 10 4 10 14 32 14 32 10 29 10 29 9 30 9 30 8 30 8 30 14 35 14 35 13 36 13 36 12 36 12 36 19 21 19 21 20 22 20 22 23 37 23 37 25 39 25 39 24 38 24 38 26 40 26 40 27 41 27 41 28 42 28 42 27 43 27 43 28 44 28 44 25 45 25 45 26 46 26 46 23 45 23 45 24 46 24 -174.5877 6.3277 3.5661 -175.5184 4.4756 -176.5889 -173.6959 5.2396 -174.5856 6.3297 3.5707 -175.514 4.4633 -176.5752 -173.7106 5.2509 -2.0683 178.0301 178.0305 -1.8712 -177.5829 1.5256 2.3139 -178.5777 1.1838 -177.6452 -178.714 2.457 -177.5817 1.5268 2.3154 -178.576 1.1842 -177.6439 -178.714 2.4579 178.6516 -1.9459 -0.4232 178.9793 178.6504 -1.9468 -0.4245 178.9783 -0.1366 -179.5351 -179.5349 1.0666 0.2805 -179.7242 179.1504 -0.8543 0.2801 -179.7241 179.1492 -0.855 -1.03 178.9743 178.9748 -1.021 23.6239 -154.3116 -155.3383 26.7262 23.637 -154.2984 -155.3505 26.714 -179.5021 -0.0068 -1.4722 178.0231 179.0792 2.3252 1.1813 -175.5727 -179.5025 -0.0069 -1.4726 178.023 179.0796 2.3254 1.1818 -175.5724 0.6417 -179.5545 -178.8368 0.967 0.6419 -179.5543 -178.8368 0.967 -0.0611 -179.1671 176.7653 -2.3407 -0.0615 -179.1673 176.7652 -2.3407 0.4945 179.7202 -179.309 -0.0832 0.4943 179.7201 -179.3091 -0.0834 -0.7828 179.9905 178.321 -0.9057 -0.7826 179.9907 178.3209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 348.2689999999997 AuxInfo=1/0/N:27,28,23,25,24,26,13,14,19,21,20,22,11,12,9,10,17,18,5,6,7,8,15,16,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1/rA:46O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s7;s8s9;s5;s6;s11;s12s13;s1s3;s2s4;s15;s16;s17;s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s9;s10;s11;s12;s3;s4;s13;s14;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.604976 0.000000 2.312081 6.550935 0.000000 6.550921 2.312083 5.692892 0.000000 4.356868 5.324769 2.469358 3.765600 0.000000 5.324758 4.356875 3.765601 2.469356 1.419688 0.000000 2.927120 5.219507 1.431938 4.261314 1.448625 2.472975 0.000000 5.219492 2.927128 4.261314 1.431939 2.472974 1.448625 2.829565 0.000000 2.800370 4.144026 2.459791 3.754862 2.451592 2.831502 1.381250 2.430679 0.000000 4.144009 2.800384 3.754860 2.459794 2.831502 2.451592 2.430679 1.381251 1.413768 0.000000 5.125654 6.686481 2.885300 4.921832 1.431847 2.452608 2.522078 3.776720 3.771640 4.263074 0.000000 6.686471 5.125655 4.921835 2.885295 2.452609 1.431846 3.776720 2.522077 4.263074 3.771640 2.792948 0.000000 6.486511 7.173862 4.257349 5.120734 2.445149 2.828077 3.776804 4.276538 4.896740 5.097930 1.372076 2.419735 0.000000 7.173856 6.486513 5.120738 4.257343 2.828077 2.445147 4.276538 3.776802 5.097929 4.896739 2.419735 1.372075 1.422342 0.000000 1.213556 7.095773 1.410090 6.642545 3.809140 5.001790 2.534274 5.231252 2.995839 4.408994 4.286952 6.249120 5.657958 6.522333 0.000000 7.095765 1.213556 6.642550 1.410090 5.001792 3.809141 5.231258 2.534277 4.409003 2.995848 6.249121 4.286947 6.522330 5.657952 7.402369 0.000000 2.401912 8.590459 2.421814 8.033224 4.862721 6.186825 3.805031 6.605941 4.471255 5.878924 4.955950 7.303730 6.267228 7.344128 1.501638 8.862118 0.000000 8.590450 2.401911 8.033227 2.421814 6.186823 4.862718 6.605945 3.805033 5.878932 4.471263 7.303726 4.955940 7.344119 6.267215 8.862116 1.501639 10.305623 0.000000 3.100597 9.418514 3.457104 8.923838 5.811463 7.118180 4.775822 7.514468 5.367588 6.754814 5.853275 8.216680 7.121181 8.224905 2.499734 9.722566 1.400400 11.164223 0.000000 9.418515 3.100589 8.923855 3.457112 7.118198 5.811479 7.514484 4.775834 6.754826 5.367597 8.216699 5.853291 8.224925 7.121198 9.722578 2.499733 11.164239 1.400400 12.112301 0.000000 3.434567 9.306148 3.080993 8.634440 5.316249 6.668656 4.444538 7.216241 5.236145 6.600494 5.194464 7.671647 6.410656 7.571263 2.519467 9.521566 1.400472 10.935505 2.433098 11.689222 0.000000 9.306129 3.434573 8.634428 3.080985 6.668634 5.316225 7.216231 4.444529 6.600496 5.236152 7.671614 5.194423 7.571220 6.410608 9.521551 2.519468 10.935490 1.400472 11.689189 2.433098 11.643603 0.000000 4.418802 10.796339 4.651097 10.237345 6.962012 8.320265 6.033433 8.818070 6.715237 8.109059 6.802982 9.334370 7.989335 9.199784 3.785527 11.078773 2.417714 12.512246 1.398011 13.449911 2.802674 13.029373 0.000000 10.796338 4.418796 10.237359 4.651104 8.320278 6.962024 8.818084 6.033443 8.109070 6.715247 9.334384 6.802992 9.199797 7.989345 11.078782 3.785528 12.512259 2.417714 13.449907 1.398011 13.029405 2.802674 14.784666 0.000000 4.657264 10.698552 4.380560 9.987615 6.557231 7.941748 5.776394 8.566899 6.610987 7.981485 6.249470 8.861830 7.367949 8.624776 3.798230 10.903632 2.417560 12.309692 2.802690 13.071648 1.397636 12.989388 2.425354 14.404766 0.000000 10.698535 4.657268 9.987605 4.380555 7.941727 6.557210 8.566890 5.776388 7.981489 6.610995 8.861800 6.249433 8.624734 7.367903 10.903619 3.798232 12.309678 2.417561 13.071615 2.802690 12.989391 1.397636 14.404734 2.425354 14.331242 0.000000 5.054807 11.375775 5.023837 10.716123 7.284516 8.683734 6.454861 9.284258 7.247284 8.647155 6.975863 9.623789 8.099414 9.380017 4.290451 11.614246 2.789219 13.037180 2.423046 13.890678 2.423099 13.629706 1.398830 15.226699 1.399317 14.990413 0.000000 11.375767 5.054806 10.716125 5.023838 8.683730 7.284512 9.284261 6.454863 8.647163 7.247294 9.623781 6.975850 9.380002 8.099396 11.614245 4.290452 13.037180 2.789221 13.890660 2.423047 13.629725 2.423100 15.226682 1.398831 14.990430 1.399318 15.738294 0.000000 2.081350 4.526629 2.719855 4.618923 3.459405 3.929765 2.163864 3.407261 1.098718 2.160615 4.680624 5.361499 5.888502 6.177093 2.695617 5.038537 4.185920 6.538454 4.999466 7.356749 5.048129 7.310368 6.363615 8.733972 6.401119 8.694728 6.961897 9.327224 0.000000 4.526609 2.081367 4.618919 2.719861 3.929765 3.459406 3.407261 2.163865 2.160614 1.098718 5.361499 4.680624 6.177094 5.888502 5.038526 2.695630 6.538443 4.185934 7.356738 4.999471 7.310357 5.048153 8.733960 6.363623 8.694716 6.401142 9.327211 6.961914 2.448123 0.000000 4.834996 7.498351 2.527526 5.891935 2.181556 3.438523 2.747695 4.650739 4.120331 4.900188 1.091528 3.884456 2.133637 3.410265 3.819950 7.171095 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8.256973 7.216105 9.720244 8.467543 9.654588 3.809103 11.299132 2.454973 12.758144 1.409551 13.732480 2.825973 13.304897 0.000000 10.998194 4.265046 10.478152 4.872062 8.649821 7.273297 9.070339 6.242324 8.256957 6.841345 9.720359 7.216263 9.654748 8.467728 11.299172 3.809104 12.758230 2.454973 13.732441 1.409551 13.305153 2.825972 15.097767 0.000000 4.858925 10.865355 4.328479 9.955517 6.391642 7.824767 5.716584 8.546900 6.676584 8.031533 5.978296 8.663479 7.054692 8.347581 3.865382 10.960840 2.457540 12.354233 2.825318 13.393151 1.412464 12.797033 2.447477 14.713108 0.000000 10.865259 4.858909 9.955421 4.328452 7.824728 6.391633 8.546812 5.716527 8.031410 6.676469 8.663475 5.978374 8.347635 7.054793 10.960740 3.865382 12.354116 2.457541 13.392884 2.825319 12.797062 1.412464 14.712839 2.447477 14.176493 0.000000 5.092253 11.571336 5.130534 10.837795 7.386061 8.815379 6.548663 9.418211 7.356025 8.759392 7.090699 9.748087 8.228604 9.507397 4.346642 11.766713 2.839474 13.197212 2.448302 14.211665 2.449456 13.682648 1.415479 15.557547 1.413939 15.079284 0.000000 11.571308 5.092268 10.837773 5.130540 8.815409 7.386112 9.418188 6.548657 8.759322 7.355953 9.748155 7.090832 9.507522 8.228767 11.766682 4.346643 13.197197 2.839474 14.211501 2.448303 13.682801 2.449455 15.557403 1.415480 15.079430 1.413939 15.964959 0.000000 2.162124 4.653481 2.698656 4.643183 3.453446 3.944392 2.155622 3.439116 1.090663 2.175747 4.681100 5.379176 5.915223 6.208924 2.730076 5.119027 4.220213 6.619787 4.973929 7.454328 5.181911 7.420697 6.363535 8.843186 6.529160 8.817120 7.036320 9.454240 0.000000 4.653604 2.161992 4.643197 2.698636 3.944391 3.453447 3.439118 2.155622 2.175746 1.090664 5.379175 4.681102 6.208924 5.915224 5.119080 2.730015 6.619867 4.220118 7.454359 4.973869 7.420846 5.181770 8.843237 6.363454 8.817272 6.529016 9.454346 7.036203 2.500228 0.000000 4.917968 7.629527 2.587092 5.934026 2.208049 3.483863 2.792310 4.706043 4.184442 4.959047 1.096534 3.905264 2.132436 3.416495 3.841258 7.228215 4.234131 8.359418 5.525671 9.607697 3.901018 8.445624 6.339491 10.755410 4.992546 9.735659 6.115899 10.815863 4.890896 6.034522 0.000000 7.629587 4.918002 5.934021 2.587120 3.483863 2.208050 4.706045 2.792315 4.959049 4.184444 3.905263 1.096534 3.416495 2.132436 7.228227 3.841296 8.359400 4.234247 9.607604 5.525830 8.445673 3.901126 10.755307 6.339677 9.735681 4.992691 10.815811 6.116081 6.034523 4.890899 5.000256 0.000000 3.215793 7.409852 1.019672 6.214979 2.586452 4.030211 2.081471 4.819814 3.355592 4.537411 2.470317 4.956253 3.809399 4.885684 2.050473 7.316189 2.502144 8.646452 3.839741 9.779597 2.508957 8.996454 4.807029 11.052733 3.832828 10.369996 4.807047 11.322404 3.703154 5.491921 1.831137 6.015685 0.000000 7.409928 3.215803 6.214993 1.019672 4.030232 2.586478 4.819827 2.081475 4.537411 3.355584 4.956284 2.470364 4.885724 3.809446 7.316223 2.050480 8.646474 2.502173 9.779531 3.839806 8.996569 2.508933 11.052670 4.807091 10.370091 3.832824 11.322413 4.807081 5.491916 3.703136 6.015714 1.831200 6.582790 0.000000 7.266210 8.364702 4.934555 6.223856 3.466077 3.959460 4.693954 5.410380 5.917079 6.211660 2.164297 3.431087 1.094852 2.189473 6.257708 7.620627 6.657056 8.397803 7.937061 9.704372 6.151311 8.131695 8.651923 10.627809 7.054996 9.219083 8.261772 10.411333 6.838072 7.284402 2.446542 4.312893 4.265984 5.895838 0.000000 8.364722 7.266230 6.223841 4.934579 3.959460 3.466078 5.410379 4.693956 6.211661 5.917080 3.431087 2.164297 2.189473 1.094852 7.620616 6.257741 8.397732 6.657171 9.704226 7.937240 8.131669 6.151414 10.627634 8.652144 9.219013 7.055155 10.411190 8.261987 7.284402 6.838074 4.312893 2.446542 5.895796 4.266035 2.522999 0.000000 2.529595 9.286815 3.972590 9.050903 6.357441 7.570853 5.098228 7.701741 5.337100 6.703016 6.698953 8.811207 8.060032 9.033125 2.652189 9.709914 2.162364 11.182034 1.094765 12.092282 3.430542 11.811243 2.189517 13.466020 3.919656 13.216469 3.449541 13.989466 4.671379 7.131765 6.069489 9.757987 4.348420 9.739248 8.497804 10.084113 0.000000 9.286978 2.529696 9.051011 3.972655 7.570971 6.357562 7.701833 5.098311 6.703068 5.337139 8.811344 6.699102 9.033283 8.060197 9.710032 2.652192 11.182225 2.162364 12.092391 1.094765 11.811578 3.430541 13.466183 2.189518 13.216837 3.919657 13.989749 3.449542 7.131789 4.671366 9.758117 6.069641 9.739373 4.348500 10.084279 8.497980 11.781504 0.000000 4.035872 9.048911 2.690379 7.985202 4.422883 5.816974 3.909261 6.605425 5.002042 6.246360 4.047230 6.623455 5.157993 6.365002 2.837234 9.042442 2.197140 10.393036 3.451311 11.441079 1.097741 10.819013 3.922302 12.732419 2.165240 12.180706 3.434030 13.074402 5.103308 7.119083 3.186665 7.676932 2.068144 8.351628 5.313214 7.266632 4.344739 11.310835 0.000000 9.048744 4.035809 7.985003 2.690280 5.816817 4.422754 6.605237 3.909113 6.246166 5.001864 6.623322 4.047180 6.364919 5.157957 9.042257 2.837231 10.392797 2.197139 11.440711 3.451310 10.818873 1.097741 12.732028 3.922300 12.180520 2.165241 13.074093 3.434029 7.118879 5.103137 7.676788 3.186699 8.351409 2.068039 7.266562 5.313234 11.310405 4.344738 10.227157 0.000000 4.922731 11.722900 5.821572 11.324636 8.234105 9.584690 7.151292 9.932207 7.644186 9.048774 8.224877 10.688755 9.483112 10.657194 4.672821 12.086281 3.445471 13.552719 2.173340 14.500837 3.921319 14.122194 1.095355 15.872395 3.440677 15.529853 2.180450 16.356858 7.074879 9.562183 7.360599 11.711675 5.824316 11.934182 9.670922 11.636650 2.525400 14.205474 5.017475 13.559498 0.000000 11.722999 4.922795 11.324723 5.821620 9.584806 8.234228 9.932279 7.151354 9.048789 7.644186 10.688908 8.225059 10.657391 9.483326 12.086363 4.672823 13.552869 3.445470 14.500865 2.173340 14.122528 3.921317 15.872477 1.095355 15.530216 3.440677 16.357096 2.180450 9.562161 7.074819 11.711819 7.360800 11.934297 5.824391 11.636865 9.671171 14.205367 2.525401 13.559965 5.017473 16.629074 0.000000 5.816682 11.498758 5.001537 10.453776 6.814064 8.231101 6.322983 9.070411 7.379717 8.679820 6.220265 8.932456 7.144847 8.476602 4.753331 11.518722 3.448209 12.870391 3.920615 13.924056 2.175554 13.263385 3.441224 15.215961 1.095484 14.618057 2.179650 15.541441 7.335803 9.517576 5.208012 10.004836 4.358321 10.792158 7.004697 9.264987 5.014780 13.780498 2.484005 12.629717 4.347446 16.042758 0.000000 11.498600 5.816651 10.453628 5.001490 8.231019 6.814018 9.070278 6.322897 8.679661 7.379573 8.932408 6.220312 8.476618 7.144920 11.518568 4.753331 12.870194 3.448211 13.923694 3.920616 13.263331 2.175554 15.215579 3.441224 14.617957 1.095484 15.541181 2.179650 9.517387 7.335639 10.004768 5.208138 10.792004 4.358293 9.265021 7.004840 13.780041 5.014781 12.629833 2.484007 16.042274 4.347445 15.024983 0.000000 6.162327 12.664012 6.202867 11.909782 8.409939 9.848288 7.621684 10.490693 8.449675 9.851249 8.028270 10.732939 9.101335 10.418877 5.442027 12.853336 3.935026 14.278955 3.441178 15.297834 3.441878 14.748441 2.182351 16.641225 2.179692 16.141157 1.095553 17.039082 8.127258 10.548717 7.016141 11.809414 5.823834 12.374263 9.044289 11.283164 4.358677 15.076217 4.334791 14.125005 2.513984 17.442109 2.511331 16.586543 0.000000 12.663973 6.162343 11.909760 6.202874 9.848323 8.409996 10.490671 7.621679 9.851176 8.449601 10.733017 8.028413 10.419018 9.101516 12.853300 5.442028 14.278935 3.935027 15.297655 3.441179 14.748603 3.441877 16.641064 2.182352 16.141312 2.179692 17.039078 1.095553 10.548604 8.127136 11.809475 7.016334 12.374258 5.823870 11.283327 9.044529 15.075908 4.358679 14.125333 4.334791 17.441844 2.513984 16.586822 2.511331 18.110502 0.000000 0.4902543 0.0623658 0.0560521 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= 287 288 289 289 289 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 20910 NPrTT= 108522 LenC2= 15609 LenP2D= 47995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.84D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 285 285 286 286 286 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1183.31087131834 -1183.19582552683 0.115045791516 -1183.60789388781 -0.412068360985 -1183.65750782046 -0.049613932648 -1183.77535270632 -0.117844885855 -1183.78028457481 -0.004931868492 -1183.78110259286 -0.000818018058 -1183.78121547262 -0.000112879759 -1183.78122368509 -0.000008212468 -1183.78106324839 0.000160436701 -1183.78108242735 -0.000019178957 -1183.78108031986 0.000002107490 -1183.78108281713 -0.000002497273 -1183.78108288517 -0.000000068036 -1183.78108288679 -0.000000001618 -1183.78108288695 -0.000000000167 -1183.78108288696 -0.000000000010 -1183.78108289 17 1.179032772850e+03 -7.216393266711e+03 2.623172778083e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322002 IEndB= 322002 NGot= 939524096 MDV= 939318907 LenX= 939318907 LenY= 939218610 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. 8.77206003e-05 -2.65404757e+00 1.68030030e-04 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 8 8 7 7 6 6 6 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 -0.018479683 0.071456952 0.007530073 0.018475799 0.071456218 -0.007539161 -0.007438913 -0.001542801 -0.001351766 0.007439148 -0.001541929 0.001351790 0.015949525 0.003344369 -0.000215586 -0.015949261 0.003344146 0.000215172 0.018808808 -0.012537468 -0.001056124 -0.018808651 -0.012537848 0.001057792 -0.004016183 0.019894534 -0.000277988 0.004014287 0.019894373 0.000275126 0.008246112 0.016304315 -0.000434325 -0.008247502 0.016304606 0.000431975 -0.004819038 -0.015881070 0.000077133 0.004820152 -0.015881820 -0.000075009 0.014452865 -0.071162354 -0.006191722 -0.014448159 -0.071161841 0.006200829 -0.010975965 0.002485590 0.001727927 0.010975649 0.002485859 -0.001727794 -0.000021488 0.005175157 0.007593808 0.000020622 0.005174432 -0.007594869 -0.004221043 -0.004148367 -0.006210472 0.004221008 -0.004147548 0.006210307 0.005106385 0.002643297 0.008937962 -0.005106745 0.002641921 -0.008937441 0.004932226 -0.004282494 -0.008677382 -0.004931208 -0.004281583 0.008677390 0.011181305 -0.003122683 -0.001313278 -0.011179539 -0.003122737 0.001313393 -0.001259352 -0.007492007 0.000141203 0.001259400 -0.007491963 -0.000140045 0.002376842 -0.004641577 0.000198509 -0.002376233 -0.004642144 -0.000197801 0.002874568 0.007860646 0.000390860 -0.002874987 0.007860822 -0.000391741 0.002939071 -0.003056878 -0.000042809 -0.002938907 -0.003057133 0.000043331 -0.001640179 0.001246724 0.001826504 0.001640093 0.001246544 -0.001826502 -0.002626355 -0.000547412 -0.003085598 0.002626445 -0.000546914 0.003085651 0.002508527 0.000518572 0.003270002 -0.002508509 0.000518056 -0.003270123 0.001832674 -0.001582541 -0.003661613 -0.001832683 -0.001582436 0.003662256 0.003962885 -0.000931581 -0.000239339 -0.003963814 -0.000932004 0.000239493 0.071456952 0.014028896 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1183.80503243246 -1183.80514818198 -0.000115749515 -1183.80515030429 -0.000002122310 -1183.80520135233 -0.000051048041 -1183.80521244337 -0.000011091040 -1183.80519982706 0.000012616309 -1183.80521649555 -0.000016668493 -1183.80521692756 -0.000000432004 -1183.80521692896 -0.000000001401 -1183.80521692913 -0.000000000168 -1183.80521692910 0.000000000027 -1183.80521693 11 1.177841408888e+03 -7.176632635711e+03 2.603885145703e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322002 IEndB= 322002 NGot= 939524096 MDV= 939318907 LenX= 939318907 LenY= 939218610 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. (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 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0.122646 0.128493 0.130451 0.137354 0.144712 0.146880 0.149132 0.152027 0.154388 0.155560 0.164795 0.174274 0.179408 0.181160 0.196039 0.200570 0.202293 0.203300 0.210471 0.210517 0.226050 0.226750 0.236255 0.241108 0.241786 0.245968 0.249729 0.260790 0.261477 0.264824 0.269387 0.271910 0.272220 0.279516 0.280884 0.289639 0.292164 0.293713 0.304402 0.307840 0.310792 0.321933 0.324536 0.324979 0.327734 0.334919 0.337965 0.343235 0.344600 0.348437 0.348697 0.353098 0.353274 0.355641 0.358941 0.364195 0.365856 0.369463 0.373446 0.376963 0.381099 0.382161 0.388032 0.388889 0.392833 0.393946 0.400296 0.404084 0.405475 0.409866 0.411001 0.415320 0.415349 0.420247 0.420906 0.427108 0.429636 0.444865 0.454148 0.458667 0.469325 0.469470 0.477875 0.484737 0.487915 0.490846 0.498162 0.500532 0.500681 0.525779 0.526865 0.556381 0.564565 0.569571 0.574353 0.581953 0.591255 0.597304 0.608751 0.612788 0.613666 0.615133 0.621301 0.631097 0.638501 0.640576 0.647980 0.648234 0.663861 0.668547 0.698272 0.711372 0.713935 0.735335 0.737786 0.755653 0.759492 0.788374 0.797541 0.800870 0.821954 0.840922 0.862022 0.883072 0.889363 0.898991 0.906767 0.916587 0.929099 0.929534 0.933322 0.942914 0.951261 0.960529 0.968682 0.969303 0.975598 0.990723 0.992643 0.997045 1.032709 1.032827 1.042843 1.054322 1.083842 1.107121 1.112511 1.136571 1.152938 1.158121 1.159246 1.165780 1.186412 1.188043 1.199255 1.214914 1.219549 1.247104 1.248543 1.288597 1.302945 1.316177 1.355365 1.359158 1.412488 1.416946 1.467757 1.480246 1.494829 1.519763 1.697254 1.753177 22.243452 22.296438 22.316143 22.477106 22.491277 22.492974 22.541378 22.541388 22.559898 22.579425 22.579826 22.599878 22.623235 22.650619 22.651854 22.654507 22.664203 22.665230 22.706129 22.715143 22.759663 22.762069 22.775159 22.796866 31.494092 31.524168 41.558001 41.564866 29.117200 29.117238 22.043964 22.044543 15.956813 15.956954 15.953690 15.957116 15.953493 15.953434 15.953602 15.953887 15.954804 15.954857 15.953016 15.955300 15.955757 15.955787 15.955222 15.956202 15.956209 15.955630 15.955725 15.955761 15.954509 15.954536 15.953724 15.952830 2.428245 2.433648 2.070182 2.128006 1.568700 1.508320 1.517280 1.548330 1.656655 1.648863 1.644727 1.618102 1.617087 1.639686 1.709621 1.700952 1.631136 1.534218 1.495624 1.473853 1.481035 1.502291 1.682643 1.475470 1.317530 1.264826 1.116506 1.518242 1.414993 1.307241 1.386125 1.505165 1.396666 1.383277 1.412898 1.358966 1.248214 1.335705 1.269825 1.458233 1.304776 1.211518 1.325672 1.747145 1.264681 1.856293 1.484765 1.786477 1.031526 1.071653 1.435536 1.488942 1.551174 1.419090 1.438444 1.488966 1.233726 1.486310 1.629130 1.296811 1.183992 1.196435 1.390693 1.416142 1.183441 2.372973 2.375213 1.598290 1.645706 1.670347 1.469674 1.375192 1.378387 1.441126 1.651669 1.910456 1.924829 1.456295 1.462734 1.627772 1.521233 1.552911 1.425245 1.507111 1.266968 1.322061 1.262982 1.149993 1.530648 1.266577 1.302275 1.832581 1.422616 1.734379 1.397492 1.341381 1.477505 1.563829 1.898458 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2.667494 2.788539 2.906005 2.910839 2.920911 2.910551 2.788311 2.907120 2.879541 2.825499 2.804675 2.791253 2.789974 2.871756 2.756691 2.983443 2.765481 2.827647 3.018949 3.042063 2.960943 2.833560 2.756513 2.688319 2.672242 2.752167 2.651405 2.553285 2.767197 2.870407 3.177357 2.991825 2.643030 2.836367 3.103167 2.709791 2.778687 2.716561 2.719997 3.073674 2.842941 2.833430 3.654800 3.121011 3.051843 2.931365 2.948665 3.723903 5.129121 4.999946 57.411972 57.409661 57.410022 57.406426 57.409075 57.409378 57.406088 57.406066 57.399608 57.401534 57.401044 57.410488 57.411838 57.390388 57.401098 57.392030 57.396186 57.396760 57.398247 57.401147 57.382356 57.381037 57.387894 57.380160 80.072543 80.070567 105.844860 105.843657 1.177841408888D+03 PT8640.200S 2018-03-27T19:02:28.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O N N C C C 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 -0.195983 -0.195983 -0.477654 -0.477654 0.215280 0.215277 0.313667 0.313670 -0.387439 -0.387444 -0.347940 -0.347937 -0.283589 -0.283589 0.092430 0.092429 0.259960 0.259960 -0.386915 -0.386915 -0.405130 -0.405130 -0.221280 -0.221280 -0.219210 -0.219210 -0.231546 -0.231547 0.308580 0.308579 0.193987 0.193986 0.313899 0.313899 0.236109 0.236109 0.257162 0.257162 0.257719 0.257719 0.236348 0.236348 0.235632 0.235632 0.235916 0.235917 0.00000 -10.01114 -9.95794 -9.95791 -9.93561 -9.93539 -9.93144 -9.93143 -9.92730 -9.92729 -9.92608 -9.92606 -9.92266 -9.92265 -9.92215 -9.92196 -9.92196 -9.92187 -9.91908 -9.91907 -9.91654 -9.91654 -9.90121 -9.90093 -0.95456 -0.95442 -0.87310 -0.86906 -0.80131 -0.79134 -0.78980 -0.75427 -0.72117 -0.70037 -0.69671 -0.68941 -0.68941 -0.68517 -0.66523 -0.61723 -0.58900 -0.57818 -0.57748 -0.56376 -0.55993 -0.55207 -0.53251 -0.53147 -0.50695 -0.49862 -0.48271 -0.48004 -0.45808 -0.44672 -0.44150 -0.43592 -0.41769 -0.41641 -0.40791 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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 1.13251 0.85918 0.97227 0.86733 1.30396 1.05108 1.02241 0.42638 0.23979 0.38106 1.13251 0.85918 0.97227 0.86733 1.30396 1.05107 1.02242 0.42638 0.23979 0.38106 1.15912 0.83111 0.82015 0.75911 0.97288 0.99559 1.15550 0.14664 0.15566 0.47711 1.15912 0.83111 0.82015 0.75911 0.97288 0.99560 1.15549 0.14664 0.15568 0.47709 1.17430 0.81379 0.74556 0.50542 0.90878 0.90957 0.79699 -0.21543 -0.07027 0.21925 1.17430 0.81379 0.74556 0.50543 0.90878 0.90957 0.79699 -0.21543 -0.07028 0.21925 1.17433 0.81395 0.75849 0.33227 0.80700 0.95284 0.82520 -0.08512 -0.10293 0.20831 1.17433 0.81395 0.75849 0.33227 0.80700 0.95284 0.82521 -0.08513 -0.10292 0.20831 1.17433 0.81399 0.74918 0.58765 0.92735 0.95003 0.75361 0.05849 0.13871 0.23590 1.17433 0.81399 0.74918 0.58765 0.92736 0.95003 0.75361 0.05848 0.13870 0.23590 1.17435 0.81400 0.74907 0.54506 0.92772 0.92005 0.77289 0.16129 0.02707 0.26350 1.17435 0.81400 0.74907 0.54507 0.92772 0.92005 0.77289 0.16130 0.02707 0.26351 1.17440 0.81411 0.75283 0.54004 0.91543 0.93707 0.75659 0.03613 0.11242 0.24001 1.17440 0.81411 0.75283 0.54003 0.91543 0.93707 0.75659 0.03611 0.11243 0.24001 1.17451 0.81400 0.78756 0.25653 0.90167 0.84024 0.75195 0.09550 0.07218 0.17613 1.17451 0.81400 0.78756 0.25653 0.90166 0.84024 0.75196 0.09551 0.07218 0.17613 1.17436 0.81389 0.75283 0.47976 0.89739 0.88046 0.82470 -0.06437 -0.08707 0.08344 1.17436 0.81389 0.75284 0.47976 0.89739 0.88044 0.82472 -0.06438 -0.08700 0.08335 1.17440 0.81401 0.75564 0.56207 0.91833 0.89029 0.79607 0.02962 0.18875 0.21521 1.17440 0.81401 0.75564 0.56206 0.91833 0.89025 0.79611 0.02958 0.18875 0.21522 1.17438 0.81403 0.75031 0.56189 0.92762 0.86689 0.81762 0.10693 0.14782 0.19315 1.17438 0.81403 0.75031 0.56190 0.92763 0.86686 0.81764 0.10695 0.14785 0.19310 1.17442 0.81414 0.75624 0.52817 0.92808 0.87566 0.80061 0.05308 0.10111 0.19164 1.17442 0.81414 0.75624 0.52817 0.92809 0.87563 0.80064 0.05311 0.10114 0.19158 1.17442 0.81414 0.75556 0.52266 0.91172 0.88246 0.81000 -0.00978 0.16936 0.20680 1.17442 0.81414 0.75556 0.52266 0.91172 0.88243 0.81003 -0.00980 0.16938 0.20680 1.17444 0.81416 0.75849 0.52630 0.94025 0.86397 0.79213 0.14312 0.05483 0.15937 1.17444 0.81416 0.75849 0.52630 0.94025 0.86395 0.79216 0.14311 0.05488 0.15934 0.50450 0.18455 0.50450 0.18454 0.52166 0.28263 0.52166 0.28263 0.49963 0.19179 0.49963 0.19180 0.51582 0.25128 0.51582 0.25128 0.51000 0.21504 0.51000 0.21505 0.51681 0.26253 0.51681 0.26253 0.51521 0.25063 0.51521 0.25063 0.51556 0.25368 0.51556 0.25368 0.51525 0.25072 0.51525 0.25072 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 O O N N C C C 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 -0.255984 -0.255983 -0.472873 -0.472876 0.212041 0.212041 0.315664 0.315658 -0.389234 -0.389218 -0.355013 -0.355028 -0.279022 -0.279017 0.129738 0.129729 0.244597 0.244630 -0.344395 -0.344366 -0.360650 -0.360654 -0.223143 -0.223151 -0.237353 -0.237357 -0.227075 -0.227075 0.310948 0.310957 0.195712 0.195716 0.308575 0.308571 0.232891 0.232891 0.274955 0.274949 0.220666 0.220659 0.234154 0.234154 0.230757 0.230757 0.234030 0.234030 0.00000 2.29082432e-05 -2.72599016e+00 3.65662868e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 -6.9288 0.0009 6.9288 -108.1170 -160.7269 -167.5177 -0.0008 -2.2110 -0.0021 37.3369 -15.2730 -22.0639 -0.0008 -2.2110 -0.0021 -0.0257 -76.5099 -0.1548 -0.0057 -55.2459 0.0042 -0.0202 4.6175 -0.0383 49.8690 -16781.3817 -2576.1862 -360.9098 -0.2806 167.9777 -0.2267 0.0474 128.1296 0.0809 -3927.5372 -3781.7959 -535.7620 0.0171 75.7526 -0.0204 0 -1183.8052169 8.146E-9 4.319E-5 27.7590586,-11.3551253,-16.4039333,-0.0005797,-1.6438286,-0.0015392 C01 [X(C24H18N2O2)] 0.0000229 -2.7259902 0.0003657 @ -0.000035037 0.000017690 -0.000006826 0.000029305 0.000016523 -0.000014706 0.000134936 -0.000017451 -0.000038039 -0.000136747 -0.000019066 0.000026054 0.000017673 0.000049386 -0.000012678 -0.000018165 0.000049861 0.000012764 -0.000100350 0.000012499 0.000017523 0.000101559 0.000011104 -0.000019318 0.000009162 0.000013504 -0.000013687 -0.000005265 0.000016407 0.000013828 0.000001207 -0.000120244 0.000007913 -0.000001599 -0.000119626 -0.000007862 0.000032056 0.000037814 0.000005667 -0.000031666 0.000037865 -0.000005726 0.000091636 0.000001404 0.000039107 -0.000089185 0.000005349 0.000014050 -0.000084192 0.000074553 0.000026755 0.000084571 0.000073181 -0.000041352 -0.000052702 -0.000001439 -0.000020629 0.000052308 -0.000002954 0.000019789 0.000101584 -0.000105599 -0.000060233 -0.000101185 -0.000106521 0.000059035 0.000057346 -0.000029215 -0.000004301 -0.000057425 -0.000028093 0.000004807 -0.000101944 -0.000010490 -0.000022064 0.000102137 -0.000009437 0.000023085 0.000023558 0.000053425 0.000042504 -0.000023440 0.000053455 -0.000042969 -0.000001508 -0.000007918 0.000018492 0.000002467 -0.000009136 -0.000018123 -0.000011204 0.000010687 -0.000008380 0.000010711 0.000011524 0.000008577 -0.000035182 -0.000002081 0.000007334 0.000035731 -0.000002295 -0.000010143 -0.000006572 -0.000009910 -0.000001187 0.000006573 -0.000009899 0.000001205 0.000003180 0.000003053 0.000010782 -0.000003507 0.000003412 -0.000011032 -0.000029997 0.000032420 0.000014706 0.000029077 0.000032075 -0.000014736 -0.000000005 0.000006258 -0.000004057 -0.000000119 0.000006336 0.000004216 0.000014323 -0.000005008 0.000007405 -0.000014185 -0.000004896 -0.000007309 0.000003193 -0.000004224 -0.000003932 -0.000003114 -0.000004284 0.000003693 348.2689999999997 AuxInfo=1/0/N:27,28,23,25,24,26,13,14,19,21,20,22,11,12,9,10,17,18,5,6,7,8,15,16,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1/rA:46O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s7;s8s9;s5;s6;s11;s12s13;s1s3;s2s4;s15;s16;s17;s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s9;s10;s11;s12;s3;s4;s13;s14;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000286370 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C24H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.2689999999997 0 1 AuxInfo=1/0/N:27,28,23,25,24,26,13,14,19,21,20,22,11,12,9,10,17,18,5,6,7,8,15,16,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1/rA:46O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s7;s8s9;s5;s6;s11;s12s13;s1s3;s2s4;s15;s16;s17;s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s9;s10;s11;s12;s3;s4;s13;s14;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26333.inp" -scrdir="/scratch/" chk=000286370-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 000286370 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 16 16 14 14 12 12 12 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 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 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 2 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000140 0.000044 0.006605 0.002228 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.368125e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2211.1008933873 316 744 316 96 96 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 46 46 46 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 0 348.2689999999997 AuxInfo=1/0/N:27,28,23,25,24,26,13,14,19,21,20,22,11,12,9,10,17,18,5,6,7,8,15,16,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1/rA:46O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s7;s8s9;s5;s6;s11;s12s13;s1s3;s2s4;s15;s16;s17;s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s9;s10;s11;s12;s3;s4;s13;s14;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.809174 0.000000 2.355202 6.654493 0.000000 6.654571 2.355194 5.710861 0.000000 4.422740 5.425231 2.466385 3.791627 0.000000 5.425289 4.422709 3.791625 2.466393 1.452710 0.000000 2.996282 5.336203 1.419691 4.291490 1.451373 2.505657 0.000000 5.336288 2.996239 4.291493 1.419688 2.505654 1.451373 2.872118 0.000000 2.896245 4.243896 2.470204 3.767943 2.466740 2.853758 1.403797 2.458101 0.000000 4.244002 2.896146 3.767954 2.470189 2.853756 2.466740 2.458101 1.403795 1.417636 0.000000 5.185410 6.782253 2.899645 4.943729 1.435504 2.478293 2.531422 3.804493 3.796083 4.288520 0.000000 6.782301 5.185416 4.943722 2.899667 2.478294 1.435505 3.804495 2.531425 4.288523 3.796084 2.809719 0.000000 6.572398 7.272661 4.295060 5.155169 2.477266 2.864678 3.812582 4.315719 4.943903 5.143995 1.396050 2.439789 0.000000 7.272684 6.572400 5.155155 4.295081 2.864678 2.477267 4.315719 3.812584 5.143996 4.943904 2.439789 1.396049 1.424960 0.000000 1.269798 7.251447 1.399113 6.691524 3.809316 5.040501 2.541776 5.291490 3.045138 4.461408 4.281411 6.277082 5.675475 6.549488 0.000000 7.251504 1.269797 6.691498 1.399111 5.040485 3.809312 5.291459 2.541759 4.461362 3.045092 6.277075 4.281432 6.549497 5.675497 7.500259 0.000000 2.427556 8.742768 2.448345 8.088577 4.878836 6.238019 3.827088 6.673221 4.525738 5.935781 4.970192 7.342320 6.298508 7.380895 1.508779 8.960409 0.000000 8.742786 2.427563 8.088553 2.448350 6.238026 4.878862 6.673194 3.827078 5.935723 4.525677 7.342348 4.970271 7.380957 6.298596 8.960395 1.508780 10.406818 0.000000 2.868148 9.613243 3.693217 9.162860 6.134965 7.453981 4.994320 7.767848 5.486181 6.896944 6.275979 8.607230 7.602622 8.683467 2.499724 9.939073 1.418739 11.404752 0.000000 9.613329 2.868206 9.162912 3.693259 7.454059 6.135055 7.767889 4.994365 6.896943 5.486171 8.607333 6.276117 8.683602 7.602776 9.939129 2.499726 11.404856 1.418738 12.364081 0.000000 3.692563 9.458331 2.934373 8.556395 5.053584 6.473675 4.314892 7.145693 5.276049 6.622099 4.795599 7.387889 5.983100 7.196717 2.581774 9.549346 1.420850 10.947433 2.448788 11.983014 0.000000 9.458244 3.692532 8.556286 2.934329 6.473612 5.053547 7.145589 4.314817 6.621970 5.275926 7.387853 4.795640 7.196729 5.983155 9.549243 2.581773 10.947309 1.420850 11.982761 2.448788 11.411967 0.000000 4.265000 10.998138 4.872028 10.478107 7.273204 8.649741 6.242286 9.070304 6.841370 8.256973 7.216105 9.720244 8.467543 9.654588 3.809102 11.299132 2.454973 12.758144 1.409550 13.732480 2.825972 13.304896 0.000000 10.998193 4.265046 10.478151 4.872063 8.649821 7.273297 9.070339 6.242323 8.256956 6.841345 9.720359 7.216263 9.654747 8.467727 11.299172 3.809104 12.758230 2.454972 13.732441 1.409551 13.305153 2.825972 15.097766 0.000000 4.858926 10.865355 4.328480 9.955517 6.391643 7.824768 5.716584 8.546901 6.676585 8.031533 5.978297 8.663480 7.054692 8.347582 3.865381 10.960840 2.457540 12.354234 2.825318 13.393151 1.412464 12.797033 2.447476 14.713109 0.000000 10.865259 4.858909 9.955421 4.328453 7.824729 6.391633 8.546812 5.716528 8.031410 6.676469 8.663475 5.978374 8.347635 7.054793 10.960741 3.865382 12.354116 2.457541 13.392885 2.825318 12.797063 1.412465 14.712839 2.447476 14.176494 0.000000 5.092254 11.571336 5.130535 10.837795 7.386061 8.815380 6.548663 9.418211 7.356025 8.759392 7.090699 9.748087 8.228604 9.507397 4.346642 11.766713 2.839474 13.197213 2.448302 14.211665 2.449455 13.682648 1.415480 15.557547 1.413938 15.079284 0.000000 11.571308 5.092268 10.837772 5.130540 8.815408 7.386112 9.418187 6.548657 8.759321 7.355953 9.748154 7.090831 9.507521 8.228766 11.766681 4.346643 13.197196 2.839473 14.211501 2.448302 13.682801 2.449455 15.557402 1.415480 15.079429 1.413938 15.964959 0.000000 2.162123 4.653481 2.698656 4.643182 3.453447 3.944393 2.155622 3.439117 1.090663 2.175747 4.681101 5.379177 5.915223 6.208924 2.730076 5.119027 4.220213 6.619788 4.973930 7.454328 5.181912 7.420697 6.363534 8.843186 6.529160 8.817121 7.036321 9.454239 0.000000 4.653603 2.161992 4.643197 2.698636 3.944391 3.453448 3.439117 2.155622 2.175746 1.090664 5.379175 4.681103 6.208923 5.915224 5.119080 2.730016 6.619867 4.220119 7.454359 4.973869 7.420846 5.181770 8.843237 6.363454 8.817272 6.529016 9.454346 7.036203 2.500228 0.000000 4.917968 7.629526 2.587091 5.934026 2.208049 3.483863 2.792310 4.706043 4.184442 4.959047 1.096534 3.905264 2.132436 3.416495 3.841258 7.228214 4.234132 8.359418 5.525671 9.607697 3.901018 8.445623 6.339490 10.755409 4.992547 9.735659 6.115899 10.815862 4.890896 6.034522 0.000000 7.629587 4.918002 5.934021 2.587121 3.483863 2.208050 4.706046 2.792315 4.959049 4.184444 3.905264 1.096534 3.416494 2.132436 7.228227 3.841296 8.359401 4.234247 9.607604 5.525830 8.445673 3.901125 10.755307 6.339677 9.735681 4.992691 10.815811 6.116080 6.034524 4.890900 5.000256 0.000000 3.215793 7.409851 1.019671 6.214978 2.586452 4.030211 2.081471 4.819815 3.355593 4.537411 2.470316 4.956254 3.809399 4.885684 2.050473 7.316188 2.502145 8.646452 3.839741 9.779597 2.508958 8.996454 4.807029 11.052733 3.832829 10.369997 4.807047 11.322404 3.703155 5.491921 1.831137 6.015685 0.000000 7.409928 3.215802 6.214993 1.019672 4.030233 2.586478 4.819828 2.081475 4.537411 3.355584 4.956284 2.470364 4.885724 3.809446 7.316223 2.050479 8.646475 2.502173 9.779532 3.839806 8.996569 2.508932 11.052670 4.807091 10.370092 3.832824 11.322414 4.807080 5.491916 3.703136 6.015714 1.831201 6.582790 0.000000 7.266209 8.364702 4.934555 6.223856 3.466077 3.959460 4.693954 5.410380 5.917079 6.211660 2.164297 3.431088 1.094853 2.189474 6.257708 7.620627 6.657056 8.397803 7.937061 9.704372 6.151311 8.131695 8.651922 10.627809 7.054996 9.219083 8.261771 10.411333 6.838072 7.284402 2.446542 4.312893 4.265983 5.895838 0.000000 8.364721 7.266229 6.223840 4.934579 3.959459 3.466077 5.410379 4.693956 6.211661 5.917079 3.431087 2.164297 2.189473 1.094852 7.620615 6.257741 8.397732 6.657172 9.704226 7.937239 8.131669 6.151414 10.627633 8.652144 9.219013 7.055156 10.411190 8.261986 7.284402 6.838074 4.312892 2.446542 5.895796 4.266035 2.522999 0.000000 2.529595 9.286814 3.972590 9.050902 6.357441 7.570853 5.098227 7.701741 5.337100 6.703016 6.698952 8.811207 8.060032 9.033124 2.652189 9.709914 2.162364 11.182034 1.094765 12.092282 3.430541 11.811242 2.189517 13.466020 3.919656 13.216469 3.449541 13.989465 4.671379 7.131764 6.069488 9.757986 4.348420 9.739248 8.497803 10.084112 0.000000 9.286977 2.529696 9.051011 3.972655 7.570971 6.357562 7.701833 5.098311 6.703068 5.337139 8.811344 6.699102 9.033282 8.060196 9.710032 2.652192 11.182225 2.162364 12.092391 1.094765 11.811579 3.430542 13.466183 2.189518 13.216837 3.919657 13.989749 3.449542 7.131789 4.671366 9.758117 6.069641 9.739373 4.348499 10.084279 8.497980 11.781503 0.000000 4.035872 9.048910 2.690378 7.985201 4.422882 5.816974 3.909261 6.605425 5.002042 6.246359 4.047230 6.623455 5.157992 6.365002 2.837234 9.042441 2.197140 10.393036 3.451312 11.441078 1.097741 10.819012 3.922301 12.732419 2.165241 12.180707 3.434030 13.074402 5.103308 7.119082 3.186665 7.676932 2.068144 8.351628 5.313214 7.266631 4.344739 11.310835 0.000000 9.048744 4.035809 7.985003 2.690280 5.816817 4.422754 6.605237 3.909113 6.246165 5.001864 6.623322 4.047180 6.364918 5.157957 9.042257 2.837230 10.392797 2.197139 11.440712 3.451309 10.818874 1.097740 12.732027 3.922300 12.180520 2.165241 13.074093 3.434029 7.118878 5.103137 7.676788 3.186699 8.351409 2.068039 7.266562 5.313234 11.310405 4.344737 10.227157 0.000000 4.922732 11.722900 5.821573 11.324636 8.234106 9.584690 7.151292 9.932208 7.644186 9.048774 8.224877 10.688755 9.483112 10.657195 4.672821 12.086281 3.445471 13.552719 2.173340 14.500837 3.921318 14.122194 1.095355 15.872395 3.440677 15.529854 2.180451 16.356857 7.074879 9.562183 7.360599 11.711675 5.824316 11.934183 9.670922 11.636650 2.525401 14.205474 5.017475 13.559498 0.000000 11.722999 4.922795 11.324723 5.821620 9.584806 8.234228 9.932279 7.151354 9.048789 7.644187 10.688909 8.225059 10.657391 9.483326 12.086363 4.672824 13.552869 3.445470 14.500866 2.173340 14.122528 3.921318 15.872477 1.095355 15.530216 3.440676 16.357096 2.180451 9.562161 7.074819 11.711819 7.360800 11.934297 5.824390 11.636865 9.671171 14.205367 2.525401 13.559965 5.017473 16.629074 0.000000 5.816682 11.498757 5.001537 10.453775 6.814064 8.231101 6.322983 9.070411 7.379718 8.679820 6.220264 8.932457 7.144847 8.476602 4.753330 11.518722 3.448209 12.870391 3.920615 13.924056 2.175553 13.263385 3.441223 15.215960 1.095483 14.618058 2.179649 15.541440 7.335803 9.517576 5.208012 10.004836 4.358321 10.792158 7.004696 9.264986 5.014779 13.780498 2.484005 12.629717 4.347445 16.042758 0.000000 11.498599 5.816652 10.453628 5.001491 8.231019 6.814018 9.070278 6.322897 8.679660 7.379573 8.932408 6.220312 8.476618 7.144919 11.518568 4.753331 12.870194 3.448211 13.923695 3.920616 13.263331 2.175555 15.215579 3.441224 14.617957 1.095484 15.541181 2.179650 9.517387 7.335639 10.004768 5.208138 10.792004 4.358293 9.265021 7.004840 13.780040 5.014781 12.629833 2.484007 16.042275 4.347446 15.024983 0.000000 6.162328 12.664011 6.202868 11.909781 8.409939 9.848288 7.621684 10.490693 8.449675 9.851249 8.028269 10.732939 9.101335 10.418877 5.442027 12.853336 3.935026 14.278955 3.441177 15.297834 3.441877 14.748441 2.182351 16.641225 2.179691 16.141158 1.095552 17.039082 8.127258 10.548717 7.016141 11.809414 5.823834 12.374263 9.044289 11.283164 4.358677 15.076217 4.334791 14.125004 2.513984 17.442109 2.511331 16.586543 0.000000 12.663972 6.162343 11.909759 6.202874 9.848322 8.409995 10.490671 7.621678 9.851175 8.449601 10.733017 8.028413 10.419017 9.101516 12.853300 5.442028 14.278935 3.935026 15.297655 3.441178 14.748603 3.441877 16.641064 2.182352 16.141312 2.179691 17.039077 1.095553 10.548604 8.127136 11.809475 7.016333 12.374258 5.823869 11.283327 9.044529 15.075907 4.358679 14.125333 4.334791 17.441844 2.513985 16.586821 2.511330 18.110501 0.000000 C24H18N2O2 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 0 348.2689999999997 AuxInfo=1/0/N:27,28,23,25,24,26,13,14,19,21,20,22,11,12,9,10,17,18,5,6,7,8,15,16,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1/rA:46O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s7;s8s9;s5;s6;s11;s12s13;s1s3;s2s4;s15;s16;s17;s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s9;s10;s11;s12;s3;s4;s13;s14;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4902544 0.0623658 0.0560521 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= 20910 NPrTT= 108522 LenC2= 15609 LenP2D= 47995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.84D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 285 285 286 286 286 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1183.34309295474 -1183.45809293666 -0.114999981924 -1183.56428546105 -0.106192524383 -1182.96449337999 0.599792081060 -1183.76738035491 -0.802886974925 -1183.80034593816 -0.032965583252 -1183.80508579285 -0.004739854688 -1183.80519607585 -0.000110282999 -1183.80523038885 -0.000034312995 -1183.80519577976 0.000034609081 -1183.80521512712 -0.000019347357 -1183.80520926546 0.000005861659 -1183.80521636138 -0.000007095923 -1183.80521657748 -0.000000216093 -1183.80521658463 -0.000000007152 -1183.80521658516 -0.000000000529 -1183.80521658519 -0.000000000030 -1183.80521658522 -0.000000000029 -1183.80521659 18 1.177841407013e+03 -7.176632702113e+03 2.603885185128e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322522 IEndB= 322522 NGot= 939524096 MDV= 939318387 LenX= 939318387 LenY= 939218090 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523316 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= 620000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.11D-14 1.00D-09 XBig12= 1.57D+03 3.07D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.11D-14 1.00D-09 XBig12= 2.97D+02 5.23D+00. 138 vectors produced by pass 2 Test12= 2.11D-14 1.00D-09 XBig12= 1.08D+00 9.55D-02. 138 vectors produced by pass 3 Test12= 2.11D-14 1.00D-09 XBig12= 6.71D-04 2.07D-03. 112 vectors produced by pass 4 Test12= 2.11D-14 1.00D-09 XBig12= 1.69D-07 3.09D-05. 20 vectors produced by pass 5 Test12= 2.11D-14 1.00D-09 XBig12= 2.14D-11 3.59D-07. 3 vectors produced by pass 6 Test12= 2.11D-14 1.00D-09 XBig12= 5.09D-15 6.69D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 687 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 332.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 566.934 -0.004 300.783 -7.585 0.004 129.894 918.555 -0.011 710.544 -22.276 0.014 225.606 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6777.800S 2018-03-27T19:30:54.000+02:00 -18.74081 -18.74081 -14.04876 -14.04876 -10.01114 -10.01114 -9.95794 -9.95791 -9.93561 -9.93539 -9.93144 -9.93143 -9.92730 -9.92729 -9.92608 -9.92606 -9.92266 -9.92265 -9.92215 -9.92196 -9.92196 -9.92187 -9.91908 -9.91907 -9.91654 -9.91654 -9.90121 -9.90093 -0.95456 -0.95442 -0.87310 -0.86906 -0.80131 -0.79134 -0.78980 -0.75427 -0.72117 -0.70037 -0.69671 -0.68941 -0.68941 -0.68517 -0.66523 -0.61723 -0.58900 -0.57818 -0.57748 -0.56376 -0.55993 -0.55207 -0.53251 -0.53147 -0.50695 -0.49862 -0.48271 -0.48004 -0.45808 -0.44672 -0.44150 -0.43592 -0.41769 -0.41641 -0.40791 -0.40431 -0.40044 -0.39890 -0.38937 -0.38897 -0.38746 -0.38582 -0.38091 -0.36944 -0.36127 -0.35921 -0.35647 -0.34956 -0.33710 -0.33254 -0.32757 -0.32475 -0.31670 -0.31370 -0.31348 -0.31066 -0.30515 -0.29759 -0.24525 -0.24295 -0.24220 -0.24218 -0.23874 -0.23872 -0.23250 -0.20915 -0.20787 -0.17773 -0.09242 -0.07661 -0.07043 -0.05274 -0.05258 -0.05143 -0.01944 -0.00093 0.02505 0.03582 0.03860 0.04519 0.08785 0.08823 0.09345 0.09577 0.10145 0.10903 0.11965 0.12066 0.12265 0.12849 0.13045 0.13735 0.14471 0.14688 0.14913 0.15203 0.15439 0.15556 0.16480 0.17428 0.17941 0.18116 0.19604 0.20057 0.20230 0.20330 0.21047 0.21052 0.22605 0.22675 0.23626 0.24111 0.24179 0.24597 0.24973 0.26079 0.26148 0.26483 0.26939 0.27191 0.27222 0.27952 0.28089 0.28964 0.29216 0.29371 0.30440 0.30784 0.31080 0.32193 0.32454 0.32498 0.32773 0.33492 0.33797 0.34323 0.34460 0.34844 0.34870 0.35310 0.35327 0.35564 0.35894 0.36420 0.36586 0.36946 0.37344 0.37696 0.38110 0.38216 0.38803 0.38889 0.39283 0.39394 0.40029 0.40408 0.40547 0.40987 0.41100 0.41532 0.41535 0.42025 0.42090 0.42711 0.42963 0.44487 0.45415 0.45867 0.46933 0.46947 0.47787 0.48474 0.48791 0.49084 0.49816 0.50053 0.50068 0.52578 0.52687 0.55638 0.56456 0.56957 0.57435 0.58195 0.59125 0.59730 0.60875 0.61279 0.61366 0.61513 0.62130 0.63110 0.63849 0.64058 0.64798 0.64823 0.66386 0.66855 0.69827 0.71137 0.71394 0.73534 0.73778 0.75565 0.75949 0.78837 0.79754 0.80088 0.82195 0.84092 0.86202 0.88307 0.88936 0.89899 0.90677 0.91659 0.92910 0.92953 0.93332 0.94292 0.95126 0.96053 0.96868 0.96930 0.97560 0.99072 0.99264 0.99704 1.03271 1.03283 1.04284 1.05432 1.08384 1.10712 1.11251 1.13657 1.15294 1.15812 1.15925 1.16578 1.18641 1.18804 1.19926 1.21491 1.21955 1.24710 1.24854 1.28860 1.30295 1.31618 1.35537 1.35916 1.41249 1.41695 1.46776 1.48025 1.49483 1.51977 1.69726 1.75318 22.24345 22.29644 22.31614 22.47711 22.49128 22.49297 22.54138 22.54139 22.55990 22.57942 22.57983 22.59988 22.62323 22.65062 22.65185 22.65451 22.66420 22.66523 22.70613 22.71514 22.75966 22.76207 22.77516 22.79687 31.49409 31.52417 41.55800 41.56487 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 O O N N C C C 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 -0.255989 -0.255988 -0.472883 -0.472885 0.212044 0.212045 0.315676 0.315670 -0.389251 -0.389234 -0.355004 -0.355019 -0.279025 -0.279020 0.129750 0.129741 0.244580 0.244613 -0.344392 -0.344363 -0.360628 -0.360633 -0.223138 -0.223147 -0.237361 -0.237365 -0.227078 -0.227077 0.310950 0.310958 0.195708 0.195712 0.308573 0.308569 0.232889 0.232890 0.274956 0.274949 0.220662 0.220655 0.234153 0.234153 0.230761 0.230761 0.234031 0.234031 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N C C C C C C C C C C C C C C C C C C C C C C C C -0.255989 -0.255988 -0.164309 -0.164316 0.212044 0.212045 0.315676 0.315670 -0.078301 -0.078276 -0.159296 -0.159306 -0.046136 -0.046130 0.129750 0.129741 0.244580 0.244613 -0.069436 -0.069414 -0.139967 -0.139978 0.011015 0.011006 -0.006600 -0.006604 0.006953 0.006954 0.00000 4.50646104e-05 2.72599386e+00 1.91693734e-04 5.66934478e+02 -4.15537023e-03 3.00783424e+02 -7.58524836e+00 3.92154706e-03 1.29893511e+02 -5.6614 -3.2461 -2.8364 -0.0004 0.0006 0.0010 11.9710 14.9114 28.6672 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.8282 14.9091 28.5892 36.0137 45.3259 56.0932 75.8705 83.4929 97.0636 116.3307 124.9915 176.7272 185.0079 193.9364 227.6212 240.3695 264.6230 311.6493 314.1395 381.2846 399.6469 402.1678 402.3833 419.9290 423.0398 461.4406 462.7391 469.9278 508.3124 515.2374 520.7180 575.8551 580.8866 611.3807 614.1369 617.3591 642.3588 644.3457 662.3447 662.8102 686.0318 686.4900 703.4007 703.6225 725.8653 754.2833 764.0189 772.5855 787.6366 789.4458 804.4261 842.9403 852.6802 853.6555 863.1143 881.2917 891.8381 932.9783 933.3670 934.4184 976.6829 982.7935 982.8188 986.1025 989.1183 990.1625 998.5319 1005.3720 1005.4143 1016.6292 1028.6717 1036.3184 1056.3382 1083.5020 1084.6686 1105.6001 1112.8220 1173.9026 1174.3626 1174.3796 1190.2544 1191.1193 1192.3924 1200.7768 1236.5272 1247.2752 1283.5127 1284.3364 1286.9192 1318.3532 1318.6472 1367.6047 1382.2204 1384.5457 1385.3467 1400.6914 1428.9957 1433.1999 1438.1701 1452.9520 1475.4205 1479.1920 1493.4851 1498.0760 1547.5427 1574.1175 1578.3600 1593.2679 1596.4942 1608.7471 1609.9586 1610.2059 1611.2656 1629.5547 3110.0465 3110.1876 3112.0600 3115.4252 3132.6672 3132.6709 3144.7079 3145.3933 3145.3966 3158.9107 3158.9228 3166.3568 3170.5613 3170.6101 3189.2533 3202.4987 3557.0650 3557.2934 5.9852 5.1091 4.2900 5.3327 5.2836 6.0324 5.7703 5.7280 3.4901 4.3848 6.6772 4.8128 5.4310 4.5173 5.6150 5.9836 5.8999 7.4127 9.3752 4.5858 3.6717 2.8280 2.8119 3.5727 5.4122 4.9935 4.6585 3.6481 5.2111 5.6596 6.6648 1.6480 5.5878 2.3689 6.3681 2.0850 2.0256 3.5778 5.3620 6.4056 5.3027 4.8183 1.5336 1.5348 6.0095 1.4938 5.8260 2.5288 2.6257 2.3641 4.4955 2.0587 1.4039 1.2670 4.0921 3.1542 1.6236 1.4485 1.4361 1.4094 1.3504 1.4586 1.4540 4.7202 4.9071 4.4655 1.4096 1.3436 1.3488 4.1512 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