Gaussian 09 GINC-KIMIK2067 CBGUSER 000274070 EM64L-G09RevD.01 12-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 284.2267999999998 0 1 AuxInfo=1/0/N:20,23,18,19,21,22,15,14,12,13,16,17,11,10,7,9,6,5,8,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:39O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s5;s4;s1s2s6;s2;s5;s6;s7;s7;s10;s11s14;s9;s9;s12;s13;s18s19;s16;s17;s21s22;s3;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23837.inp" -scrdir="/scratch/" chk=000274070.chk nprocshared=4 mem=3GB #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 000274070 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 8 4 8 9 4 24 25 5 7 6 10 8 11 12 13 16 17 14 26 15 27 18 28 19 29 15 30 31 21 32 22 33 20 34 20 35 36 23 37 23 38 39 1.2084 1.5374 1.4329 1.4328 1.4734 1.0179 1.0184 1.5344 1.5248 1.412 1.3841 1.4921 1.3863 1.4026 1.4032 1.4108 1.4087 1.4083 1.0893 1.407 1.0907 1.3975 1.0913 1.3975 1.0922 1.3959 1.0907 1.0897 1.3936 1.0942 1.3969 1.0878 1.3982 1.0892 1.3982 1.0888 1.0887 1.3993 1.0903 1.3965 1.0899 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 8 4 4 24 2 2 2 3 3 5 4 4 6 5 5 8 4 4 12 1 1 2 2 2 16 5 5 14 6 6 15 7 7 18 7 7 19 10 10 15 11 11 14 9 9 21 9 9 22 12 12 20 13 13 20 18 18 19 16 16 23 17 17 23 21 21 22 2 2 2 3 3 3 4 4 4 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 8 9 9 24 25 25 3 5 7 5 7 7 6 10 10 8 11 11 12 13 13 2 6 6 16 17 17 14 26 26 15 27 27 18 28 28 19 29 29 15 30 30 14 31 31 21 32 32 22 33 33 20 34 34 20 35 35 19 36 36 23 37 37 23 38 38 22 39 39 111.9263 123.1166 124.9481 112.095 112.492 108.1878 111.1808 101.3498 112.5863 109.9344 111.9173 109.3523 110.3764 128.6338 120.986 110.1976 121.2559 128.5417 120.7211 119.6207 119.5825 125.2912 128.6567 106.0488 119.7901 120.6423 119.5558 117.9219 121.012 121.066 117.9288 120.8213 121.2499 120.086 120.4501 119.463 120.0998 120.2183 119.6816 121.1263 119.1327 119.7409 120.7791 119.3371 119.8838 119.8085 120.5866 119.598 119.6983 121.5466 118.7273 120.2263 119.7176 120.0561 120.203 119.779 120.0178 119.7949 120.0865 120.1184 120.7448 119.3799 119.8753 120.8186 119.2879 119.8928 119.3699 120.2554 120.3736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 9 4 4 9 9 4 4 8 8 24 24 24 25 25 25 2 2 3 3 7 7 2 2 3 3 5 5 4 4 10 10 4 4 6 6 5 5 11 11 5 5 8 8 4 4 13 13 4 4 12 12 2 2 17 17 2 2 16 16 5 5 26 26 6 6 27 27 7 7 28 28 7 7 29 29 10 10 30 30 9 9 32 32 9 9 33 33 12 12 34 34 13 13 35 35 16 16 37 37 17 17 38 38 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 4 4 4 4 4 4 8 8 8 8 9 9 9 9 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 15 15 15 15 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 3 5 7 3 5 7 1 6 1 6 16 17 16 17 2 5 7 2 5 7 6 10 6 10 6 10 12 13 12 13 12 13 8 11 8 11 14 26 14 26 1 2 1 2 15 27 15 27 18 28 18 28 19 29 19 29 21 32 21 32 22 33 22 33 15 30 15 30 14 31 14 31 20 34 20 34 20 35 20 35 11 31 11 31 23 37 23 37 23 38 23 38 19 36 19 36 18 36 18 36 22 39 22 39 21 39 21 39 -119.9179 -3.1282 113.5872 59.0377 175.8274 -67.4572 -178.4528 2.1617 2.6145 -176.7711 -161.5327 17.2127 17.2853 -163.9693 57.3318 -54.0782 -175.8057 -64.8558 -176.2659 62.0066 2.9712 -177.745 120.6687 -60.0475 -116.0867 63.1971 -28.6244 154.5522 -154.7233 28.4533 83.2153 -93.608 -1.8999 178.8295 178.7527 -0.5179 -178.8883 1.1572 0.3286 -179.626 -179.5084 -0.1507 -0.3056 179.0521 0.3002 -179.7559 -178.8246 1.1193 -177.77 2.5699 -0.9455 179.3945 177.8575 -1.9289 0.9976 -178.7888 178.3969 -2.5676 -0.3622 178.6732 -178.1826 3.7566 0.5658 -177.495 0.0537 179.9696 -179.9917 -0.0758 0.0826 -179.9517 -179.8611 0.1046 0.3347 -179.69 179.9982 -0.0266 -0.4389 179.715 179.3486 -0.4975 -0.2631 179.7714 179.8215 -0.144 -0.2268 179.7811 -179.2718 0.7361 -0.1852 -179.8724 177.9302 -1.7569 0.2294 -179.9244 -179.7458 0.1004 -0.1772 179.9767 179.6685 -0.1776 0.6078 -179.7707 -179.4002 0.2213 -0.4 179.979 179.2853 -0.3358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 234 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 13123 LenP2D= 42441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.24D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00484 0.00638 0.00678 0.00948 0.01232 0.01281 0.01377 0.01513 0.01732 0.01845 0.01980 0.02033 0.02041 0.02062 0.02069 0.02074 0.02082 0.02091 0.02097 0.02105 0.02111 0.02113 0.02116 0.02116 0.02118 0.02126 0.02130 0.02134 0.02138 0.02144 0.02164 0.02184 0.02621 0.04206 0.05936 0.07098 0.08511 0.13993 0.15065 0.15698 0.15937 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16008 0.16040 0.16081 0.16114 0.19348 0.21318 0.21988 0.22000 0.22003 0.22006 0.22045 0.22575 0.23461 0.23734 0.24558 0.24757 0.25051 0.25292 0.26897 0.28077 0.29236 0.31842 0.32993 0.34349 0.34578 0.34705 0.34731 0.34750 0.34785 0.34825 0.34853 0.34901 0.34917 0.34950 0.34985 0.35116 0.35220 0.36271 0.39618 0.40819 0.41301 0.41611 0.41616 0.41697 0.43379 0.43866 0.44525 0.44610 0.45117 0.45169 0.45298 0.45657 0.45726 0.45941 0.46064 0.46296 0.46779 0.47181 0.50528 0.62816 0.80375 RFO step: Lambda=-2.18758534D-07. 1 2 0.00106603 0.00000048 0.00000043 0.00000030 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 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 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 2.39100 2.92470 2.68020 2.70161 2.74611 1.93397 1.93576 2.89839 2.92632 2.65717 2.65374 2.81423 2.66083 2.67743 2.67618 2.69383 2.69362 2.67779 2.06811 2.67150 2.06863 2.66587 2.06967 2.67127 2.06850 2.68395 2.07058 2.07013 2.66404 2.06154 2.66486 2.06615 2.67403 2.07046 2.67050 2.07107 2.07063 2.67155 2.07103 2.66884 2.07092 2.06960 1.95551 2.12833 2.19476 1.99054 2.01170 1.97600 1.99032 1.75778 1.93585 1.91671 1.94396 1.90974 1.93232 2.23849 2.11234 1.92108 2.12334 2.23850 2.10746 2.09153 2.08187 2.22148 2.20451 1.85711 2.10981 2.10477 2.06837 2.05799 2.11025 2.11493 2.05656 2.09571 2.13090 2.09988 2.09045 2.09277 2.10037 2.07229 2.11052 2.11229 2.08692 2.08398 2.10381 2.09377 2.08560 2.09736 2.08320 2.10245 2.10461 2.10755 2.06970 2.10016 2.08840 2.09462 2.09835 2.08978 2.09505 2.08568 2.09776 2.09974 2.11498 2.07400 2.09421 2.10796 2.07768 2.09748 2.07302 2.10559 2.10454 -2.07871 -0.02742 1.99293 0.96565 3.01694 -1.24590 3.13431 0.00556 0.09440 -3.03435 -2.80897 0.30858 0.22151 -2.94412 1.19097 -0.76650 -2.88490 -1.13843 -3.09590 1.06888 0.04068 -3.11091 2.14531 -1.00628 -1.99907 1.13253 -0.53366 2.68163 -2.77054 0.44475 1.39018 -1.67772 -0.04079 3.12368 3.10997 -0.00875 -3.12777 0.01006 0.00291 3.14074 -3.10716 0.02175 0.00963 3.13854 0.00604 3.14158 -3.10818 0.02736 -3.07677 0.07893 -0.00847 -3.13595 3.08190 -0.05760 0.01292 -3.12658 3.11031 -0.05162 -0.00774 3.11352 -3.10641 0.09123 0.01170 -3.07384 0.00526 -3.13976 -3.13256 0.00560 0.00216 3.14134 -3.13325 0.00592 0.00076 -3.13577 3.12822 -0.00831 -0.00968 3.13583 3.12977 -0.00791 -0.00789 3.13611 3.13713 -0.00206 -0.00314 3.13864 -3.12416 0.01761 -0.00485 -3.13377 3.08189 -0.04703 0.00259 -3.13831 3.13910 -0.00180 0.00186 -3.14043 3.13952 -0.00277 0.01008 -3.14118 -3.13170 0.00023 -0.00607 -3.13800 3.12271 -0.00923 0.00013 -0.00005 0.00004 -0.00009 0.00001 0.00001 0.00004 0.00002 -0.00005 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00004 0.00003 -0.00001 -0.00003 0.00002 -0.00002 -0.00001 0.00004 0.00005 -0.00005 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00003 -0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00000 0.00001 -0.00005 0.00000 0.00000 0.00004 -0.00002 0.00005 -0.00001 -0.00001 -0.00004 -0.00002 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 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0.00019 -0.00015 -0.00007 0.00018 0.00026 0.00029 0.00016 -0.00004 -0.00018 -0.00002 -0.00002 -0.00007 -0.00008 -0.00001 0.00002 0.00012 0.00015 0.00000 0.00001 -0.00013 -0.00012 0.00001 0.00012 -0.00023 -0.00013 0.00002 -0.00002 0.00003 -0.00001 -0.00017 -0.00007 -0.00025 -0.00015 -0.00011 -0.00014 0.00003 0.00000 -0.00004 -0.00007 -0.00005 -0.00008 0.00003 0.00006 -0.00007 -0.00004 0.00002 0.00011 -0.00008 0.00000 0.00012 0.00003 0.00015 0.00007 0.00014 -0.00013 0.00015 -0.00017 0.00011 0.00005 0.00007 0.00001 -0.00006 -0.00008 0.00003 0.00000 0.00004 0.00002 0.00005 0.00001 -0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00006 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 0.00001 0.00003 0.00001 0.00000 0.00002 -0.00006 0.00000 -0.00017 -0.00021 -0.00004 -0.00009 -0.00001 0.00002 0.00022 -0.00019 0.00009 0.00000 -0.00001 0.00001 0.00002 0.00005 -0.00008 -0.00002 0.00007 -0.00004 -0.00002 0.00012 -0.00008 0.00003 -0.00004 -0.00001 -0.00002 0.00005 -0.00003 -0.00004 0.00008 -0.00004 0.00004 -0.00006 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00008 0.00007 0.00000 -0.00007 0.00007 0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00003 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00006 0.00005 0.00002 -0.00007 0.00005 -0.00004 0.00002 0.00002 -0.00048 -0.00026 -0.00015 -0.00088 -0.00066 -0.00055 0.00168 -0.00024 0.00210 0.00018 -0.00021 -0.00094 -0.00067 -0.00140 -0.00070 -0.00078 -0.00092 -0.00023 -0.00031 -0.00045 0.00070 0.00023 0.00069 0.00022 0.00065 0.00018 -0.00035 -0.00051 -0.00009 -0.00024 -0.00030 -0.00046 -0.00090 -0.00051 -0.00047 -0.00007 0.00050 0.00044 -0.00001 -0.00008 -0.00119 0.00071 -0.00161 0.00028 0.00010 -0.00015 0.00057 0.00032 -0.00003 0.00000 0.00013 0.00016 0.00007 0.00012 -0.00009 -0.00004 -0.00032 -0.00042 0.00040 0.00029 0.00049 0.00011 -0.00022 -0.00061 0.00007 -0.00002 0.00013 0.00004 -0.00005 -0.00006 0.00021 0.00019 -0.00009 -0.00005 -0.00012 -0.00007 0.00000 0.00002 -0.00005 -0.00003 -0.00004 -0.00002 0.00005 0.00007 -0.00027 -0.00016 -0.00016 -0.00005 -0.00009 -0.00015 0.00028 0.00022 0.00000 0.00001 -0.00004 -0.00003 0.00004 0.00003 0.00002 0.00002 -0.00005 0.00014 -0.00016 0.00003 0.00023 0.00004 0.00029 0.00010 2.39113 2.92457 2.68034 2.70144 2.74621 1.93402 1.93583 2.89840 2.92626 2.65709 2.65377 2.81423 2.66087 2.67745 2.67623 2.69385 2.69358 2.67780 2.06811 2.67152 2.06862 2.66586 2.06969 2.67126 2.06851 2.68401 2.07058 2.07013 2.66403 2.06156 2.66486 2.06619 2.67404 2.07047 2.67051 2.07108 2.07063 2.67158 2.07104 2.66888 2.07092 2.06960 1.95553 2.12828 2.19475 1.99036 2.01149 1.97595 1.99022 1.75777 1.93587 1.91694 1.94377 1.90982 1.93232 2.23847 2.11234 1.92110 2.12339 2.23842 2.10744 2.09161 2.08183 2.22146 2.20463 1.85704 2.10984 2.10473 2.06836 2.05798 2.11030 2.11490 2.05651 2.09579 2.13086 2.09991 2.09039 2.09279 2.10038 2.07229 2.11052 2.11229 2.08684 2.08405 2.10381 2.09370 2.08567 2.09737 2.08322 2.10241 2.10462 2.10754 2.06972 2.10015 2.08837 2.09465 2.09837 2.08975 2.09505 2.08566 2.09778 2.09974 2.11499 2.07394 2.09426 2.10798 2.07761 2.09753 2.07298 2.10561 2.10456 -2.07918 -0.02767 1.99278 0.96477 3.01628 -1.24645 3.13599 0.00532 0.09651 -3.03417 -2.80919 0.30764 0.22084 -2.94552 1.19026 -0.76728 -2.88582 -1.13866 -3.09621 1.06844 0.04138 -3.11068 2.14600 -1.00607 -1.99842 1.13270 -0.53401 2.68112 -2.77063 0.44450 1.38988 -1.67818 -0.04169 3.12318 3.10950 -0.00882 -3.12727 0.01050 0.00290 3.14067 -3.10835 0.02246 0.00801 3.13883 0.00614 3.14143 -3.10761 0.02768 -3.07680 0.07893 -0.00834 -3.13579 3.08196 -0.05748 0.01283 -3.12662 3.10999 -0.05205 -0.00734 3.11381 -3.10592 0.09134 0.01148 -3.07445 0.00533 -3.13978 -3.13243 0.00565 0.00211 3.14127 -3.13304 0.00612 0.00067 -3.13582 3.12810 -0.00838 -0.00968 3.13585 3.12972 -0.00794 -0.00792 3.13609 3.13718 -0.00199 -0.00341 3.13848 -3.12433 0.01756 -0.00494 -3.13393 3.08217 -0.04681 0.00259 -3.13830 3.13906 -0.00183 0.00190 -3.14040 3.13955 -0.00275 0.01003 -3.14104 -3.13186 0.00026 -0.00584 -3.13796 3.12300 -0.00913 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000020 0.006104 0.001066 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.218410e-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 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 8 4 8 9 4 24 25 5 7 6 10 8 11 12 13 16 17 14 26 15 27 18 28 19 29 15 30 31 21 32 22 33 20 34 20 35 36 23 37 23 38 39 1.2653 1.5477 1.4183 1.4296 1.4532 1.0234 1.0244 1.5338 1.5485 1.4061 1.4043 1.4892 1.4081 1.4168 1.4162 1.4255 1.4254 1.417 1.0944 1.4137 1.0947 1.4107 1.0952 1.4136 1.0946 1.4203 1.0957 1.0955 1.4098 1.0909 1.4102 1.0934 1.415 1.0956 1.4132 1.096 1.0957 1.4137 1.0959 1.4123 1.0959 1.0952 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 8 4 4 24 2 2 2 3 3 5 4 4 6 5 5 8 4 4 12 1 1 2 2 2 16 5 5 14 6 6 15 7 7 18 7 7 19 10 10 15 11 11 14 9 9 21 9 9 22 12 12 20 13 13 20 18 18 19 16 16 23 17 17 23 21 21 22 2 2 2 3 3 3 4 4 4 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 8 9 9 24 25 25 3 5 7 5 7 7 6 10 10 8 11 11 12 13 13 2 6 6 16 17 17 14 26 26 15 27 27 18 28 28 19 29 29 15 30 30 14 31 31 21 32 32 22 33 33 20 34 34 20 35 35 19 36 36 23 37 37 23 38 38 22 39 39 112.0424 121.9446 125.7503 114.0494 115.2621 113.2163 114.0367 100.7135 110.9161 109.8195 111.3809 109.4198 110.7136 128.2559 121.028 110.0699 121.6583 128.2565 120.7486 119.836 119.2824 127.2816 126.3091 106.4048 120.8833 120.5942 118.5086 117.9143 120.9085 121.1768 117.8319 120.0754 122.0917 120.314 119.7739 119.9071 120.3425 118.7332 120.9242 121.0252 119.5715 119.403 120.5396 119.9644 119.4959 120.1698 119.3585 120.4614 120.5855 120.7537 118.585 120.3301 119.6563 120.0129 120.2265 119.7358 120.0374 119.5009 120.193 120.3062 121.1792 118.8312 119.9896 120.7772 119.0423 120.1766 118.7751 120.6414 120.5812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 9 9 9 4 4 9 9 4 4 8 8 24 24 24 25 25 25 2 2 3 3 7 7 2 2 3 3 5 5 4 4 10 10 4 4 6 6 5 5 11 11 5 5 8 8 4 4 13 13 4 4 12 12 2 2 17 17 2 2 16 16 5 5 26 26 6 6 27 27 7 7 28 28 7 7 29 29 10 10 30 30 9 9 32 32 9 9 33 33 12 12 34 34 13 13 35 35 16 16 37 37 17 17 38 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 4 4 4 4 4 4 8 8 8 8 9 9 9 9 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 15 15 15 15 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 3 5 7 3 5 7 1 6 1 6 16 17 16 17 2 5 7 2 5 7 6 10 6 10 6 10 12 13 12 13 12 13 8 11 8 11 14 26 14 26 1 2 1 2 15 27 15 27 18 28 18 28 19 29 19 29 21 32 21 32 22 33 22 33 15 30 15 30 14 31 14 31 20 34 20 34 20 35 20 35 11 31 11 31 23 37 23 37 23 38 23 38 19 36 19 36 18 36 18 36 22 39 22 39 21 39 21 -119.1012 -1.5709 114.1867 55.3276 172.8579 -71.3845 179.5829 0.3184 5.4089 -173.8556 -160.9422 17.6804 12.6917 -168.6856 68.2374 -43.917 -165.2926 -65.2275 -177.382 61.2424 2.3308 -178.2421 122.9171 -57.6557 -114.5382 64.8889 -30.5763 153.646 -158.7403 25.4821 79.6516 -96.1261 -2.337 178.9739 178.1879 -0.5011 -179.208 0.5767 0.1667 179.9514 -178.0273 1.2465 0.5516 179.8254 0.3461 179.9995 -178.0857 1.5677 -176.286 4.5225 -0.4852 -179.6767 176.5798 -3.3001 0.7401 -179.1399 178.2075 -2.9578 -0.4432 178.3914 -177.9843 5.2271 0.6705 -176.1181 0.3014 -179.8949 -179.4827 0.321 0.1238 179.9853 -179.5222 0.3394 0.0434 -179.6666 179.2338 -0.4762 -0.5547 179.6697 179.3226 -0.453 -0.4519 179.686 179.7441 -0.1181 -0.1798 179.8309 -179.0014 1.0093 -0.2781 -179.552 176.5791 -2.6949 0.1482 -179.8119 179.8571 -0.103 0.1065 -179.9334 179.8814 -0.1585 0.5774 -179.9762 -179.4334 0.013 -0.3476 -179.7943 178.9181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.2267999999998 AuxInfo=1/0/N:20,23,18,19,21,22,15,14,12,13,16,17,11,10,7,9,6,5,8,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:39O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s5;s4;s1s2s6;s2;s5;s6;s7;s7;s10;s11s14;s9;s9;s12;s13;s18s19;s16;s17;s21s22;s3;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348286 0.000000 4.586378 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5.887231 4.749281 5.281714 5.643581 3.442335 5.477319 5.250407 5.878950 6.522232 2.172582 3.917252 6.722170 7.008636 6.259597 5.057670 1.095640 3.437548 2.180308 6.969167 5.927396 6.841036 6.775462 5.997900 5.981818 7.053868 2.498925 5.011693 7.401921 7.853544 6.697531 4.532568 0.000000 8.089332 5.941078 4.873172 4.741166 5.440772 6.645685 3.445026 6.942259 6.339013 5.376966 7.654188 3.919303 2.176272 6.569421 7.605803 7.740798 5.620537 3.438314 1.095964 2.179153 8.404057 6.522677 7.887345 5.800705 4.829712 4.677717 8.608553 5.014481 2.519735 6.869772 8.544601 8.418919 4.543092 4.346332 0.000000 7.985352 6.235965 6.175599 5.482970 6.115117 6.955430 3.936146 7.056734 6.549228 6.311436 7.883888 3.443872 3.444951 7.314473 8.033307 7.797091 5.948350 2.182315 2.181841 1.095731 8.416578 6.758340 7.972692 7.154960 6.169761 5.965224 8.652124 4.346423 4.357186 7.741724 8.905501 8.412927 5.053110 2.514132 2.514700 0.000000 4.620858 4.643790 6.271079 6.002053 6.958904 6.508576 6.651032 5.055381 3.443009 8.339254 7.560711 6.604132 7.718235 9.185747 8.848853 2.163004 3.910433 7.621284 8.603307 8.565338 1.095942 3.429304 2.179124 6.374990 5.906170 8.862973 7.506584 6.002442 8.019751 10.254903 9.719372 2.491433 5.002161 7.855848 9.491552 9.427148 0.000000 6.419093 4.643368 4.902621 5.017056 6.524864 6.942700 4.873502 5.942231 3.448226 7.619424 8.336974 5.099507 5.224324 8.907710 9.222586 3.919379 2.165643 5.627724 5.737855 5.930124 3.430674 1.095882 2.179789 5.541909 4.049358 7.613277 8.819269 5.245268 5.469622 9.796563 10.295324 5.010073 2.465729 6.134081 6.316117 6.621816 4.343394 0.000000 6.320279 5.382563 6.337152 6.328381 7.653875 7.640963 6.579491 6.323922 3.953351 8.939422 8.915359 6.619362 7.287492 10.052795 10.044820 3.451814 3.447230 7.344789 7.949414 7.980523 2.185466 2.183530 1.095184 6.692431 5.628493 9.184170 9.118828 6.361577 7.553166 11.053047 11.039508 4.352056 4.332945 7.648435 8.659994 8.707611 2.519708 2.520357 0.000000 0.3458569 0.2504023 0.1720360 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= 256 256 256 256 256 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 13094 LenP2D= 42255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.50D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 256 256 256 256 256 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -954.809665482846 -954.748611106640 0.061054376206 -955.048257780702 -0.299646674062 -955.078395653979 -0.030137873277 -955.194420279640 -0.116024625661 -955.199994417906 -0.005574138266 -955.201051468317 -0.001057050411 -955.201241250898 -0.000189782581 -955.201250049825 -0.000008798927 -955.201094664494 0.000155385330 -955.201102258901 -0.000007594407 -955.201099784832 0.000002474068 -955.201102908225 -0.000003123392 -955.201102988952 -0.000000080727 -955.201102993242 -0.000000004290 -955.201102993405 -0.000000000163 -955.201102993488 -0.000000000083 -955.201102993509 -0.000000000021 -955.201102994 18 9.512147257680e+02 -5.887747525135e+03 2.148506118056e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227704 IEndB= 227704 NGot= 402653184 MDV= 402511027 LenX= 402511027 LenY= 402441942 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.97517853e-01 -9.98074840e-01 -7.05530322e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011902083 0.065068047 0.044145308 0.006254415 -0.005117073 0.004706839 0.002486175 -0.005498537 0.005582449 -0.001994400 0.014268207 -0.009884914 -0.015051945 0.011146371 0.005817391 -0.014165794 -0.008247929 -0.005640810 -0.000704369 0.005484372 -0.004842710 0.010339583 -0.061703489 -0.042029089 0.020483658 -0.001450266 0.001161212 0.003480120 -0.008224666 -0.005960848 0.008089909 0.008302493 0.006325632 0.000107334 0.006039836 0.006407950 0.002792785 -0.000861959 -0.010353792 0.005576979 -0.010409585 -0.007530822 0.006269809 0.010147720 0.007536847 0.006210222 0.012176065 0.003380680 0.000815347 -0.006063615 -0.003218946 -0.001286879 0.001163622 0.009281248 0.000432537 -0.007927592 -0.004202332 -0.001964633 -0.010802927 0.004088737 -0.005146159 0.007083473 0.001735495 -0.005435952 -0.008052117 -0.003412186 -0.010686570 0.002172315 0.000064278 0.008204877 0.006349953 -0.002445544 -0.008599212 -0.006389420 -0.000863653 -0.000159087 -0.002872803 -0.001825319 -0.000529103 0.002501304 0.001622623 -0.000543568 0.002904159 0.000193102 -0.000265233 0.003087805 -0.001372176 0.003099843 -0.001244483 -0.000867737 0.003819398 0.000931453 0.000799034 -0.000949072 -0.003501973 -0.001234502 0.001837382 -0.002651403 -0.000158891 -0.001124560 -0.000240101 0.004146325 0.000342602 -0.003982398 -0.002642356 -0.000949578 -0.004337148 0.002031175 -0.001045190 0.003463449 0.000763438 -0.002144571 -0.003264715 -0.001089790 -0.005995017 0.000553558 -0.000213345 0.065068047 0.011627617 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -955.211516410760 -955.211529699310 -0.000013288549 -955.211529301137 0.000000398173 -955.211529832682 -0.000000531545 -955.211529875377 -0.000000042695 -955.211529887949 -0.000000012573 -955.211529889096 -0.000000001147 -955.211529889090 0.000000000006 -955.211529889120 -0.000000000030 -955.211529889 9 9.503250513308e+02 -5.859739424954e+03 2.135051217483e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227704 IEndB= 227704 NGot= 402653184 MDV= 402511027 LenX= 402511027 LenY= 402441942 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 -18.740481 -14.043055 -13.999558 -10.004405 -10.004186 -9.952319 -9.929819 -9.926263 -9.923290 -9.922559 -9.921010 -9.920412 -9.920103 -9.913136 -9.912609 -9.912114 -9.910160 -9.909640 -9.906261 -9.904963 -9.903219 -9.901440 -9.896240 -0.952280 -0.889902 -0.820558 -0.797224 -0.781211 -0.768674 -0.718937 -0.701389 -0.687238 -0.680187 -0.673728 -0.664703 -0.622119 -0.595814 -0.562505 -0.555553 -0.547298 -0.540006 -0.527108 -0.510855 -0.486013 -0.470813 -0.464601 -0.458516 -0.441568 -0.434133 -0.423844 -0.406934 -0.402834 -0.399878 -0.398611 -0.391528 -0.386600 -0.378855 -0.374242 -0.372154 -0.363375 -0.356761 -0.342603 -0.331947 -0.327589 -0.321430 -0.318091 -0.315538 -0.307189 -0.305630 -0.300954 -0.266875 -0.244916 -0.239581 -0.233036 -0.227438 -0.223892 -0.218472 -0.203212 -0.191852 -0.082207 -0.059286 -0.047253 -0.040608 -0.033914 -0.028599 0.012864 0.061414 0.072796 0.086243 0.090983 0.094543 0.099626 0.107347 0.115464 0.122243 0.123483 0.128060 0.132004 0.134947 0.136783 0.139033 0.142054 0.143701 0.160738 0.164217 0.168620 0.173217 0.177222 0.184696 0.198762 0.207775 0.209606 0.211064 0.226256 0.228633 0.234554 0.242049 0.243271 0.254126 0.257923 0.263015 0.268478 0.272470 0.278440 0.283709 0.287890 0.296734 0.301874 0.310593 0.317179 0.322793 0.323853 0.330888 0.337665 0.341515 0.345839 0.347156 0.353447 0.358355 0.362014 0.362993 0.367805 0.375199 0.376351 0.378949 0.383007 0.389682 0.392166 0.397188 0.402167 0.405727 0.412925 0.415803 0.426352 0.431393 0.435065 0.439264 0.441981 0.449437 0.459665 0.463630 0.466917 0.482604 0.487572 0.495166 0.504369 0.505228 0.522650 0.528543 0.546508 0.552069 0.563467 0.572371 0.576753 0.588626 0.599385 0.606428 0.611646 0.619020 0.624113 0.630488 0.639775 0.646503 0.653371 0.670345 0.679108 0.687176 0.706108 0.711524 0.715840 0.736131 0.753104 0.755573 0.799022 0.807939 0.814101 0.852284 0.872921 0.887952 0.903328 0.907861 0.915154 0.932538 0.940449 0.944239 0.956917 0.961158 0.973448 0.978767 0.997565 1.009991 1.021154 1.026263 1.037973 1.055265 1.066929 1.078073 1.116473 1.122117 1.139642 1.154503 1.162237 1.176341 1.191119 1.196733 1.231439 1.251644 1.287954 1.295175 1.334502 1.349073 1.387670 1.408628 1.436133 1.491622 1.518673 1.536571 1.605319 1.736271 22.273018 22.339453 22.376801 22.506703 22.553552 22.556907 22.564123 22.573437 22.576361 22.603657 22.637801 22.654274 22.680959 22.687925 22.695585 22.700267 22.707730 22.772036 22.782854 22.801729 31.506813 31.577309 41.574420 29.117160 22.044772 22.047294 15.955128 15.959743 15.956897 15.950950 15.954105 15.950555 15.956026 15.954244 15.955032 15.955688 15.955617 15.955915 15.955766 15.954113 15.954353 15.955453 15.953960 15.955602 15.955992 15.954064 2.397917 1.941516 1.920296 1.546909 1.520597 1.535008 1.601076 1.651841 1.624917 1.613277 1.615562 1.721341 1.732223 1.591481 1.427840 1.479236 1.525739 1.568643 1.526632 1.378865 1.150078 1.330298 1.340280 1.287011 1.372062 1.328456 1.403443 1.417355 1.307623 1.376476 1.348835 1.436023 1.312563 1.317735 1.415597 1.239675 1.431068 1.951342 1.104461 1.230759 1.334822 1.302095 1.329535 1.370541 1.455657 1.379336 1.366274 1.447532 1.209553 1.390788 1.134703 1.272111 1.376106 1.588641 2.267068 1.607279 1.699133 1.424021 1.376035 1.467461 1.415800 1.524304 1.907146 1.398654 1.825419 1.435024 1.527156 1.250597 1.551351 1.505134 1.750403 1.456593 1.339229 1.239532 1.185642 1.302216 1.261299 1.225550 1.351421 1.396728 1.608497 1.573125 1.596222 1.813413 1.654626 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31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13251 0.85917 0.97279 0.86025 1.30964 1.03431 1.03386 0.43362 0.27625 0.33728 1.15926 0.83086 0.81426 0.79713 0.95851 1.01062 1.08652 0.12121 0.21741 0.32422 1.15924 0.83111 0.82503 0.79430 1.03471 1.13598 0.92909 0.28204 0.41069 0.20130 1.17444 0.81368 0.72988 0.62486 0.87281 0.84347 0.80406 0.07803 0.07160 0.00763 1.17434 0.81366 0.75170 0.42559 0.89902 0.87099 0.83336 -0.13415 -0.05413 0.08048 1.17430 0.81374 0.74893 0.49921 0.91960 0.87494 0.83422 -0.01269 -0.00277 0.09313 1.17440 0.81384 0.75128 0.42665 0.78351 0.88312 0.91715 0.22208 -0.17589 -0.20344 1.17450 0.81381 0.78568 0.25516 0.89408 0.82257 0.78197 0.17540 0.11344 0.15459 1.17438 0.81408 0.76386 0.31485 0.81068 0.93780 0.82565 -0.08127 -0.16784 0.17540 1.17436 0.81398 0.75184 0.55586 0.91130 0.88390 0.82555 0.01237 0.22034 0.23255 1.17438 0.81400 0.75372 0.56386 0.91105 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0.21982 0.49767 0.20973 0.49778 0.20513 0.51335 0.22587 0.51107 0.21841 0.51442 0.22780 0.51186 0.20722 0.51514 0.25461 0.51503 0.25134 0.50675 0.19115 0.51707 0.22194 0.51559 0.25538 0.51598 0.25809 0.51560 0.25439 0.51591 0.25740 0.51657 0.25713 0.51584 0.25521 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 O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.249689 -0.319992 -0.603496 -0.020461 0.339126 0.057384 0.407327 0.028794 0.432424 -0.382060 -0.369521 -0.357949 -0.412054 -0.221228 -0.223939 -0.363261 -0.338882 -0.234412 -0.226096 -0.242332 -0.230258 -0.271085 -0.251883 0.292598 0.297085 0.260771 0.270527 0.257781 0.280915 0.230253 0.233626 0.302097 0.260989 0.229035 0.225934 0.230004 0.226688 0.226295 0.228945 0.00000 3.23287655e-01 -1.15067146e+00 -9.37819614e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8217 -2.9247 -2.3837 3.8615 -117.4837 -131.0866 -130.5244 1.1877 0.2404 -3.0741 8.8812 -4.7217 -4.1595 1.1877 0.2404 -3.0741 29.4901 -46.8810 -5.9970 -16.4456 33.1939 -9.0177 0.3426 -17.1615 -5.9893 6.1875 -4141.7051 -3134.3348 -812.6260 132.8289 33.3887 132.9878 -52.5392 -13.8201 -69.5958 -1306.5073 -996.1712 -687.6864 83.8136 -32.2013 81.8556 0 -955.2115299 6.262E-9 3.778E-5 6.6029512,-3.5104521,-3.0924991,0.8830345,0.1787387,-2.2854826 C01 [X(C20H16N2O1)] 0.3232877 -1.1506715 -0.9378196 @ -0.000049133 0.000047858 0.000142100 -0.000104935 -0.000067324 -0.000010773 -0.000023433 -0.000045187 -0.000017534 0.000032978 -0.000018013 0.000112365 0.000000772 0.000077344 0.000026334 -0.000019046 -0.000119261 0.000019524 0.000006508 0.000050257 -0.000048753 0.000102509 0.000069048 -0.000218967 0.000053052 -0.000036396 0.000043551 0.000007848 -0.000005029 -0.000014400 -0.000000453 0.000019022 0.000040649 -0.000006645 -0.000037346 0.000012914 -0.000007634 -0.000018701 0.000003367 -0.000003776 0.000001081 -0.000003928 -0.000001125 0.000007771 -0.000001545 -0.000019962 -0.000002617 -0.000032393 0.000012039 0.000019693 0.000007259 0.000011071 0.000000394 -0.000013559 0.000006735 0.000022495 -0.000005147 -0.000002405 -0.000001552 -0.000005181 0.000012937 -0.000008852 0.000004915 0.000006425 0.000012755 -0.000006876 -0.000016833 0.000000278 0.000007805 0.000001468 0.000025436 0.000008070 -0.000036905 -0.000011429 0.000012899 0.000008645 0.000008464 0.000000896 0.000007341 -0.000004863 -0.000001834 -0.000003230 0.000000358 -0.000006489 -0.000003482 0.000002482 -0.000013279 -0.000008211 -0.000005056 -0.000001818 -0.000007773 0.000009424 0.000009623 -0.000000184 0.000010016 0.000009555 0.000017225 -0.000000144 -0.000031960 0.000002032 -0.000000590 -0.000006557 0.000001268 0.000005326 -0.000011845 0.000002202 -0.000000041 -0.000011702 0.000007341 0.000000161 0.000009464 0.000010502 -0.000005204 -0.000007659 0.000004267 -0.000002056 0.000000907 284.2267999999998 AuxInfo=1/0/N:20,23,18,19,21,22,15,14,12,13,16,17,11,10,7,9,6,5,8,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:39O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s5;s4;s1s2s6;s2;s5;s6;s7;s7;s10;s11s14;s9;s9;s12;s13;s18s19;s16;s17;s21s22;s3;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000274070 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C20H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.2267999999998 0 1 AuxInfo=1/0/N:20,23,18,19,21,22,15,14,12,13,16,17,11,10,7,9,6,5,8,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:39O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s5;s4;s1s2s6;s2;s5;s6;s7;s7;s10;s11s14;s9;s9;s12;s13;s18s19;s16;s17;s21s22;s3;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9717.inp" -scrdir="/scratch/" chk=000274070-Freq.chk nprocshared=4 mem=3GB #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 000274070 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000294 0.000056 0.048453 0.010533 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.906414e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1819.1516229087 262 616 262 79 79 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 39 39 39 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 0 284.2267999999998 AuxInfo=1/0/N:20,23,18,19,21,22,15,14,12,13,16,17,11,10,7,9,6,5,8,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:39O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s5;s4;s1s2s6;s2;s5;s6;s7;s7;s10;s11s14;s9;s9;s12;s13;s18s19;s16;s17;s21s22;s3;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.405504 0.000000 4.662258 2.517783 0.000000 3.688907 1.547685 1.453176 0.000000 3.588753 2.372827 2.444491 1.533759 0.000000 2.459710 2.328607 3.452907 2.419745 1.406112 0.000000 4.650513 2.550399 2.480016 1.548544 2.515907 3.455443 0.000000 1.265260 1.418299 3.510788 2.460589 2.373212 1.489226 3.508625 0.000000 3.025593 1.429631 3.128593 2.603951 3.751658 3.719434 3.256654 2.534705 0.000000 4.857811 3.757951 3.139835 2.644182 1.404298 2.446394 3.239991 3.707359 5.099319 0.000000 3.111489 3.702544 4.693852 3.762468 2.457243 1.408050 4.683140 2.607132 5.050952 2.869009 0.000000 4.549247 2.919718 3.773597 2.578546 3.269055 3.780325 1.416835 3.634552 3.485120 4.074214 4.890029 0.000000 6.021656 3.828003 2.843146 2.566254 3.408126 4.602464 1.416173 4.838959 4.385396 3.658566 5.735284 2.444538 0.000000 5.209842 4.722266 4.448721 3.890846 2.417268 2.792871 4.511026 4.266988 6.133023 1.417027 2.460949 5.110537 4.992966 0.000000 4.503392 4.703590 5.084739 4.325601 2.806595 2.416578 5.101311 3.846282 6.116013 2.469780 1.413698 5.453548 5.882150 1.420286 0.000000 2.894308 2.483561 4.345357 3.891068 4.805469 4.421987 4.643858 3.002337 1.425516 6.192511 5.579447 4.700175 5.809004 7.063279 6.808697 0.000000 4.422878 2.479900 3.200269 3.000698 4.447727 4.779065 3.161592 3.808257 1.425402 5.644639 6.171475 3.484778 3.939914 6.859378 7.082899 2.450207 0.000000 5.853456 4.311684 4.914890 3.875424 4.502625 5.080066 2.452600 5.010625 4.709594 5.055925 6.065054 1.410719 2.821623 6.037181 6.480377 5.883706 4.438926 0.000000 7.060622 4.973412 4.245404 3.870188 4.608971 5.722001 2.454851 5.944649 5.409740 4.733045 6.769305 2.823349 1.413574 5.943772 6.850149 6.801905 4.803213 2.443116 0.000000 6.995099 5.173663 5.110745 4.387360 5.062359 5.926026 2.840420 6.021107 5.550341 5.342308 6.916393 2.451239 2.450819 6.414067 7.119258 6.839707 5.021891 1.415039 1.413168 0.000000 4.224167 3.768883 5.301855 5.040744 6.114132 5.821527 5.621080 4.409511 2.457524 7.481712 6.988810 5.636053 6.646021 8.422351 8.212948 1.409752 2.814558 6.655733 7.528791 7.538538 0.000000 5.383287 3.770185 4.420920 4.398020 5.841421 6.097607 4.488512 4.992283 2.462911 7.040005 7.468616 4.683812 5.110140 8.254872 8.441706 2.823623 1.410183 5.436155 5.805102 5.956494 2.432160 0.000000 5.318964 4.287410 5.348730 5.262949 6.566559 6.550862 5.576827 5.250281 2.858168 7.864108 7.836125 5.648987 6.370644 8.963816 8.954329 2.459602 2.453849 6.481810 7.117281 7.172430 1.413726 1.412291 0.000000 4.621000 2.853949 1.023411 2.090748 2.593461 3.411673 3.389371 3.556533 3.519025 3.198305 4.507336 4.621705 3.799998 4.325597 4.873225 4.510709 3.838269 5.834514 5.210948 6.084812 5.506002 4.974707 5.716186 0.000000 5.119067 2.848314 1.024361 2.105129 3.379448 4.292671 2.771022 4.068979 2.974407 4.127866 5.600636 3.996655 2.974316 5.461149 6.079305 4.178038 2.647686 5.031577 4.266460 5.147566 4.897646 3.691625 4.713473 1.709738 0.000000 5.763765 4.311527 3.088631 2.928194 2.179136 3.440801 3.230565 4.550940 5.521726 1.094399 3.963394 4.253986 3.200762 2.193469 3.465800 6.737800 5.811851 5.055226 4.213742 5.045201 7.936296 7.174271 8.141939 3.273804 3.986439 0.000000 2.922815 4.206338 5.553569 4.590982 3.443619 2.173886 5.520706 2.887438 5.420792 3.963410 1.094674 5.557006 6.672961 3.465141 2.200271 5.691706 6.669343 6.726486 7.678050 7.706171 7.075313 7.879709 8.070527 5.323915 6.398752 5.057753 0.000000 3.701027 2.555669 4.132607 2.779979 3.307212 3.388633 2.179007 2.990547 3.125209 4.326741 4.448818 1.095224 3.437778 5.191084 5.242301 4.118698 3.484961 2.174938 3.918527 3.442104 5.129930 4.645789 5.369864 4.840510 4.403567 4.753756 4.936794 0.000000 6.412449 4.158882 2.461905 2.740563 3.522306 4.847062 2.166590 5.184222 4.720583 3.579124 5.953284 3.430112 1.094603 4.956088 5.982206 6.129583 4.260685 3.916094 2.187846 3.447944 6.950660 5.390516 6.654243 3.319183 2.588362 2.913660 6.947920 4.333475 0.000000 6.297659 5.764097 5.217019 4.806708 3.413551 3.888514 5.291579 5.361596 7.159905 2.177387 3.447062 5.924918 5.548210 1.095704 2.178491 8.129672 7.804434 6.707792 6.383700 6.921423 9.475629 9.201435 9.969594 5.079902 6.217318 2.524376 4.366578 6.110492 5.419272 0.000000 5.252301 5.736448 6.154431 5.420256 3.901928 3.416093 6.161647 4.768422 7.133510 3.454769 2.178434 6.438849 6.911927 2.179304 1.095466 7.737617 8.147134 7.397773 7.818293 8.041483 9.145978 9.494009 9.953813 5.887728 7.155090 4.362726 2.542513 6.185443 7.006959 2.497588 0.000000 2.161175 2.708866 4.793893 4.221012 4.809992 4.126770 5.135036 2.671710 2.178777 6.191792 5.088465 5.132958 6.400408 6.867427 6.406353 1.090919 3.439070 6.382076 7.439938 7.437812 2.176426 3.914393 3.447174 4.799399 4.826113 6.884043 5.019397 4.400151 6.721544 7.953208 7.244480 0.000000 4.967644 2.729437 2.813598 2.668924 4.187511 4.808755 2.435709 4.130643 2.195692 5.213099 6.209934 2.947282 2.956301 6.521783 6.942617 3.449960 1.093361 3.764352 3.770100 4.120316 3.906422 2.158582 3.431342 3.663067 2.231192 5.207988 6.852391 3.284887 3.303077 7.384087 8.029618 4.355746 0.000000 6.141045 4.936203 5.887231 4.749281 5.281714 5.643581 3.442335 5.477319 5.250407 5.878950 6.522232 2.172582 3.917252 6.722170 7.008637 6.259597 5.057670 1.095641 3.437549 2.180308 6.969167 5.927396 6.841035 6.775462 5.997900 5.981818 7.053868 2.498926 5.011693 7.401921 7.853544 6.697532 4.532568 0.000000 8.089331 5.941078 4.873172 4.741166 5.440772 6.645685 3.445025 6.942260 6.339013 5.376966 7.654188 3.919303 2.176273 6.569421 7.605803 7.740798 5.620537 3.438314 1.095964 2.179154 8.404057 6.522677 7.887345 5.800705 4.829711 4.677717 8.608553 5.014481 2.519735 6.869771 8.544601 8.418919 4.543093 4.346333 0.000000 7.985352 6.235966 6.175599 5.482970 6.115118 6.955430 3.936146 7.056734 6.549227 6.311436 7.883888 3.443872 3.444951 7.314473 8.033308 7.797091 5.948349 2.182315 2.181842 1.095731 8.416578 6.758340 7.972691 7.154961 6.169761 5.965224 8.652124 4.346423 4.357186 7.741723 8.905501 8.412927 5.053110 2.514132 2.514700 0.000000 4.620857 4.643790 6.271079 6.002053 6.958903 6.508576 6.651032 5.055380 3.443009 8.339254 7.560711 6.604132 7.718235 9.185747 8.848853 2.163004 3.910434 7.621283 8.603307 8.565338 1.095941 3.429304 2.179125 6.374990 5.906170 8.862973 7.506583 6.002442 8.019751 10.254902 9.719372 2.491432 5.002161 7.855848 9.491552 9.427148 0.000000 6.419092 4.643368 4.902621 5.017056 6.524863 6.942700 4.873502 5.942231 3.448226 7.619424 8.336973 5.099506 5.224324 8.907710 9.222586 3.919379 2.165643 5.627724 5.737855 5.930123 3.430674 1.095882 2.179789 5.541910 4.049359 7.613277 8.819268 5.245268 5.469622 9.796562 10.295323 5.010073 2.465728 6.134081 6.316117 6.621816 4.343394 0.000000 6.320279 5.382564 6.337152 6.328382 7.653875 7.640963 6.579492 6.323922 3.953351 8.939423 8.915359 6.619362 7.287492 10.052795 10.044820 3.451814 3.447231 7.344789 7.949415 7.980523 2.185466 2.183531 1.095184 6.692432 5.628494 9.184171 9.118828 6.361577 7.553166 11.053047 11.039508 4.352057 4.332945 7.648435 8.659994 8.707611 2.519708 2.520357 0.000000 C20H16N2O 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 0 284.2267999999998 AuxInfo=1/0/N:20,23,18,19,21,22,15,14,12,13,16,17,11,10,7,9,6,5,8,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:39O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s5;s4;s1s2s6;s2;s5;s6;s7;s7;s10;s11s14;s9;s9;s12;s13;s18s19;s16;s17;s21s22;s3;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3458569 0.2504023 0.1720360 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= 14535 NPrTT= 75222 LenC2= 13094 LenP2D= 42255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.50D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 256 256 256 256 256 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -954.832785302826 -954.706544182684 0.126241120143 -955.057190858120 -0.350646675437 -955.089974422167 -0.032783564047 -955.198506461820 -0.108532039653 -955.210008947979 -0.011502486159 -955.211264166261 -0.001255218282 -955.211510343749 -0.000246177488 -955.211522443994 -0.000012100245 -955.211589878865 -0.000067434871 -955.211597030370 -0.000007151505 -955.211594872224 0.000002158146 -955.211597678111 -0.000002805887 -955.211597725474 -0.000000047363 -955.211597730124 -0.000000004649 -955.211597730262 -0.000000000138 -955.211597730311 -0.000000000050 -955.211597730337 -0.000000000026 -955.211597730 18 9.503245521911e+02 -5.859738043530e+03 2.135050270700e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228136 IEndB= 228136 NGot= 402653184 MDV= 402510595 LenX= 402510595 LenY= 402441510 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652528 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= 810000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 6.24D+02 1.34D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 1.41D+02 2.57D+00. 117 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 6.94D-01 6.04D-02. 117 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 4.01D-04 1.86D-03. 95 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 7.49D-08 2.65D-05. 14 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 9.71D-12 2.03D-07. 3 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 3.64D-15 4.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 580 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.430 -8.696 245.281 4.800 26.024 157.779 507.989 -14.885 500.912 18.054 110.157 331.543 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6848.600S 2018-03-12T18:21:55.000+01:00 -18.74049 -14.04306 -13.99955 -10.00441 -10.00419 -9.95233 -9.92982 -9.92628 -9.92330 -9.92257 -9.92102 -9.92042 -9.92011 -9.91315 -9.91263 -9.91214 -9.91018 -9.90965 -9.90626 -9.90497 -9.90323 -9.90144 -9.89625 -0.95228 -0.88990 -0.82056 -0.79723 -0.78123 -0.76868 -0.71894 -0.70140 -0.68724 -0.68020 -0.67373 -0.66471 -0.62212 -0.59582 -0.56251 -0.55556 -0.54730 -0.54001 -0.52711 -0.51086 -0.48602 -0.47082 -0.46460 -0.45852 -0.44157 -0.43414 -0.42385 -0.40694 -0.40284 -0.39988 -0.39862 -0.39153 -0.38661 -0.37886 -0.37425 -0.37216 -0.36338 -0.35677 -0.34261 -0.33196 -0.32760 -0.32144 -0.31810 -0.31554 -0.30720 -0.30564 -0.30096 -0.26688 -0.24492 -0.23959 -0.23305 -0.22744 -0.22389 -0.21847 -0.20322 -0.19185 -0.08222 -0.05929 -0.04726 -0.04062 -0.03392 -0.02861 0.01286 0.06141 0.07279 0.08622 0.09097 0.09453 0.09961 0.10732 0.11546 0.12223 0.12347 0.12805 0.13199 0.13493 0.13677 0.13902 0.14204 0.14370 0.16073 0.16420 0.16861 0.17321 0.17719 0.18469 0.19873 0.20776 0.20956 0.21104 0.22623 0.22859 0.23453 0.24202 0.24325 0.25407 0.25788 0.26300 0.26843 0.27244 0.27837 0.28364 0.28783 0.29668 0.30180 0.31056 0.31715 0.32276 0.32383 0.33087 0.33762 0.34150 0.34583 0.34716 0.35344 0.35833 0.36202 0.36297 0.36780 0.37516 0.37632 0.37891 0.38292 0.38967 0.39213 0.39716 0.40215 0.40569 0.41288 0.41575 0.42627 0.43139 0.43506 0.43926 0.44198 0.44942 0.45965 0.46362 0.46690 0.48260 0.48757 0.49516 0.50434 0.50521 0.52263 0.52852 0.54652 0.55207 0.56349 0.57235 0.57679 0.58860 0.59939 0.60642 0.61163 0.61903 0.62411 0.63052 0.63979 0.64655 0.65335 0.67033 0.67911 0.68719 0.70611 0.71152 0.71583 0.73614 0.75312 0.75560 0.79899 0.80794 0.81409 0.85228 0.87292 0.88795 0.90331 0.90786 0.91515 0.93254 0.94046 0.94422 0.95686 0.96114 0.97343 0.97874 0.99755 1.00996 1.02108 1.02626 1.03797 1.05523 1.06690 1.07808 1.11646 1.12199 1.13959 1.15448 1.16222 1.17631 1.19108 1.19673 1.23144 1.25162 1.28796 1.29515 1.33448 1.34909 1.38767 1.40858 1.43612 1.49161 1.51868 1.53656 1.60531 1.73628 22.27301 22.33944 22.37679 22.50669 22.55354 22.55690 22.56411 22.57343 22.57635 22.60365 22.63779 22.65426 22.68094 22.68792 22.69558 22.70026 22.70773 22.77202 22.78285 22.80172 31.50682 31.57731 41.57441 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 O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.249574 -0.319735 -0.603611 -0.020088 0.339247 0.057184 0.407020 0.028491 0.432176 -0.382085 -0.369466 -0.357811 -0.412179 -0.221216 -0.223971 -0.363266 -0.338862 -0.234379 -0.226030 -0.242330 -0.230191 -0.271032 -0.251931 0.292580 0.297075 0.260790 0.270548 0.257790 0.280906 0.230243 0.233650 0.302153 0.261013 0.229029 0.225915 0.230019 0.226666 0.226289 0.228973 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 O N N C C C C C C C C C C C C C C C C C C C C -0.249574 -0.319735 -0.013956 -0.020088 0.339247 0.057184 0.407020 0.028491 0.432176 -0.121295 -0.098918 -0.100020 -0.131273 0.009028 0.009679 -0.061113 -0.077849 -0.005350 -0.000115 -0.012311 -0.003526 -0.044743 -0.022959 0.00000 5.54623682e-01 1.08306488e+00 9.10150608e-01 2.93430458e+02 -8.69584245e+00 2.45281123e+02 4.79991808e+00 2.60240823e+01 1.57778700e+02 -2.7885 0.0001 0.0005 0.0007 6.4727 11.1468 37.4854 55.0668 58.0641 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.4832 55.0157 58.0594 62.6278 73.0913 116.7255 137.9441 170.6761 205.0378 235.9470 259.5730 273.8488 283.8993 293.6361 316.0211 341.6712 381.3323 401.9149 409.3909 410.5506 431.9957 474.8994 487.4078 524.4709 532.5393 583.6400 598.6091 615.2005 615.9278 623.4779 647.2866 679.4906 687.5452 692.5987 701.4273 709.7007 759.3476 764.0458 777.4767 791.5152 823.8831 832.5407 847.2143 864.8780 878.5159 894.7339 919.3782 942.6948 965.3546 969.4431 976.8287 984.9293 989.7831 992.9263 995.9737 999.4034 1004.9062 1014.1641 1025.9751 1032.0126 1065.3735 1080.9719 1091.2382 1110.0499 1123.8974 1135.6945 1171.6326 1172.1195 1175.2109 1185.9025 1201.4898 1215.7829 1243.0651 1270.8794 1286.5280 1310.4817 1318.3820 1346.8205 1377.3976 1380.5827 1406.8033 1436.0603 1445.0037 1452.1930 1464.0092 1477.2190 1487.5580 1581.7549 1591.3644 1608.9110 1610.1110 1612.3468 1617.4542 1623.2438 1644.6273 3125.7542 3126.3688 3133.3427 3135.3463 3136.7918 3147.5770 3148.3549 3155.7922 3156.5004 3159.7339 3166.8189 3167.4115 3170.1762 3193.7979 3465.4428 3595.4688 5.2664 3.9507 5.2449 4.6020 4.5602 4.8973 5.2989 4.2864 4.5084 4.8484 4.4364 5.0421 4.8713 4.2030 2.2001 4.7992 5.0899 2.0728 2.5970 2.9468 3.1175 4.1267 3.4043 6.3348 3.5974 4.7685 5.4362 5.0486 6.1730 2.2201 3.8490 4.3363 4.8139 4.6525 2.2160 1.8925 1.9508 1.6878 1.8220 2.5718 4.4971 6.1840 1.2669 1.2635 2.9104 1.4647 1.4474 1.4233 1.4150 6.4096 1.4485 4.0704 5.0413 1.4425 1.3893 1.3316 1.3153 2.2166 2.3421 2.3304 3.0134 1.6748 2.1080 2.0585 2.0675 1.8149 1.0574 1.1227 1.0523 1.1257 1.1417 2.9404 3.7925 2.3271 1.8507 1.4435 1.9631 1.9399 7.2124 9.0183 8.0776 2.2235 2.4494 2.5193 2.6954 2.2438 2.2930 6.0539 6.2934 6.1027 6.0379 7.2592 7.2639 8.8256 1.1470 1.0848 1.0850 1.0859 1.0881 1.0900 1.0902 1.0923 1.0938 1.0953 1.0953 1.0988 1.1008 1.1002 1.0946 1.0450 1.0983 0.0044 0.0070 0.0104 0.0106 0.0144 0.0393 0.0594 0.0736 0.1117 0.1590 0.1761 0.2228 0.2313 0.2135 0.1295 0.3301 0.4361 0.1973 0.2564 0.2926 0.3428 0.5483 0.4765 1.0267 0.6011 0.9570 1.1477 1.1258 1.3798 0.5085 0.9501 1.1796 1.3408 1.3149 0.6424 0.5616 0.6627 0.5805 0.6489 0.9493 1.7985 2.5254 0.5358 0.5568 1.3234 0.6909 0.7208 0.7452 0.7769 3.5492 0.8144 2.3265 2.9099 0.8379 0.8120 0.7836 0.7825 1.3433 1.4525 1.4623 2.0152 1.1531 1.4790 1.4945 1.5387 1.3792 0.8552 0.9088 0.8563 0.9328 0.9710 2.5608 3.4527 2.2145 1.8047 1.4605 2.0104 2.0733 8.0622 10.1274 9.4189 2.7017 3.0134 3.1303 3.4038 2.8848 2.9895 8.9240 9.3902 9.3075 9.2225 11.1187 11.1965 13.7012 1.8279 6.2447 6.2484 6.2816 6.3020 6.3190 6.3634 6.3790 6.4182 6.4300 6.4430 6.4927 6.5065 6.5148 6.5786 7.3941 8.3657 1.1276 0.0578 1.3992 0.1665 0.2982 0.5207 2.0346 0.9050 0.9624 0.6882 4.3878 4.2898 3.8915 4.1511 6.4648 13.7348 4.0971 13.6246 2.2701 1.0074 7.6448 5.4198 15.7006 17.1987 14.5315 12.1689 7.0554 18.6244 4.4894 109.6074 46.8531 25.1954 24.8526 18.8750 36.8761 44.6190 29.3070 83.6418 67.5190 13.5840 10.7226 41.8618 1.4291 1.0243 12.9372 1.8708 12.8572 6.4014 2.4899 46.7300 1.0475 0.9171 0.5356 1.4811 1.3966 0.1699 2.6450 8.6465 9.5910 10.3500 4.3138 3.0443 14.6342 27.9788 25.5290 0.4995 0.4661 5.6818 0.8697 5.9754 6.1372 41.6635 44.5178 23.3060 35.5567 35.0244 145.8929 158.0980 1.2756 0.8083 3.8992 13.8994 9.0298 17.0347 3.6234 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