Gaussian 09 GINC-KIMIK2151 CBGUSER 000111063 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 200.15519999999992 0 1 AuxInfo=1/0/N:7,9,8,10,13,15,14,16,5,6,11,12,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/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/rA:30NNNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2;;s5;s5;s6;s5;s6;s1;s2;s7s11;s8s12;s9s11;s10s12;s7;s8;s9;s10;s13;s14;s15;s16;s1;s2;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11351.inp" -scrdir="/scratch/" chk=000111063.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000111063 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 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 16 3 11 25 4 12 26 27 28 29 30 6 7 9 8 10 13 17 14 18 15 19 16 20 13 15 14 16 21 22 23 24 1.3751 1.4105 1.0137 1.3752 1.4105 1.0136 1.0191 1.019 1.0192 1.019 1.447 1.3948 1.3949 1.3948 1.3949 1.3949 1.0866 1.3949 1.0865 1.3949 1.0865 1.3949 1.0866 1.3948 1.3948 1.3948 1.3949 1.0871 1.0871 1.0866 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 11 4 4 12 1 1 27 2 2 29 6 6 7 5 5 8 5 5 13 6 6 14 5 5 15 6 6 16 1 1 13 2 2 14 7 7 11 8 8 12 9 9 11 10 10 12 1 1 1 2 2 2 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 11 25 25 12 26 26 27 28 28 29 30 30 7 9 9 8 10 10 13 17 17 14 18 18 15 19 19 16 20 20 13 15 15 14 16 16 11 21 21 12 22 22 11 23 23 12 24 24 121.7611 118.1267 117.7797 121.7556 118.127 117.7862 108.6451 108.5789 106.0116 108.6408 108.5768 106.0121 120.0121 119.9842 120.0036 120.0125 119.9807 120.0067 119.9962 122.6024 117.3751 119.9976 122.5988 117.3771 119.9942 122.5848 117.3961 119.9946 122.5954 117.3852 119.9991 120.0001 120.0008 119.9952 120.0056 119.9992 120.0022 119.3144 120.6821 120.0012 119.3149 120.6825 120.0031 117.9487 122.0483 120.0007 117.9588 122.0405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 25 25 3 3 25 25 12 12 26 26 4 4 26 26 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 17 17 6 6 18 18 5 5 19 19 6 6 20 20 1 1 15 15 1 1 13 13 2 2 16 16 2 2 14 14 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 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 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 3 3 3 3 11 11 11 11 4 4 4 4 12 12 12 12 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 27 28 27 28 13 15 13 15 29 30 29 30 14 16 14 16 8 10 8 10 13 17 13 17 15 19 15 19 14 18 14 18 16 20 16 20 11 21 11 21 12 22 12 22 11 23 11 23 12 24 12 24 7 21 7 21 9 23 9 23 8 22 8 22 10 24 10 24 89.0556 -156.0764 -73.2128 41.6552 -166.1227 13.9268 -3.7955 176.254 89.0532 -156.0815 -73.2215 41.6438 -166.1256 13.924 -3.7932 176.2564 30.0121 -149.9071 -149.9115 30.1693 -179.9131 2.0027 0.0106 -178.0737 179.921 1.7858 -0.0026 -178.1378 -179.9176 2.0033 0.0016 -178.0776 179.9222 1.7848 0.003 -178.1345 -0.0093 -179.5921 178.1733 -1.4095 -0.0002 -179.5816 178.1775 -1.404 -0.0065 179.9596 178.2237 -1.8101 -0.009 179.9673 178.2238 -1.7999 -179.9504 -0.3734 0.0002 179.5771 179.9583 -0.0065 0.0078 -179.957 -179.9561 -0.3805 -0.0058 179.5698 179.9607 -0.0145 0.0104 -179.9649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 180 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 6724 LenP2D= 22406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.36D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00861 0.01468 0.01552 0.01569 0.01594 0.01623 0.01924 0.01955 0.01974 0.02031 0.02071 0.02154 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02159 0.02159 0.02162 0.02166 0.02186 0.02223 0.02273 0.04396 0.15637 0.15901 0.15983 0.15984 0.15990 0.15992 0.15998 0.15999 0.16000 0.16000 0.16015 0.16045 0.16181 0.17668 0.21988 0.22001 0.22005 0.22056 0.22952 0.23080 0.24000 0.24486 0.25000 0.25000 0.25017 0.25945 0.35153 0.35166 0.35199 0.35205 0.35209 0.35214 0.35241 0.35270 0.38049 0.39727 0.42105 0.42121 0.42754 0.42990 0.43918 0.44381 0.44474 0.44493 0.44495 0.45372 0.45429 0.45540 0.46288 0.46477 0.46479 0.46484 0.46490 0.46541 0.46770 0.48589 0.49999 RFO step: Lambda=-7.13511931D-08. 1 2 0.00078898 0.00000059 0.00000569 0.00000568 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 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 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 2.65296 2.65531 1.92543 2.65292 2.65532 1.92543 1.94112 1.94240 1.94110 1.94239 2.81073 2.69369 2.68681 2.69369 2.68681 2.65436 2.07149 2.65436 2.07149 2.66274 2.07188 2.66274 2.07188 2.69422 2.68888 2.69422 2.68887 2.07436 2.07436 2.06984 2.06984 2.17785 2.01418 2.08942 2.17785 2.01421 2.08940 1.98586 1.98830 1.98064 1.98592 1.98837 1.98072 2.12105 2.12351 2.03862 2.12105 2.12351 2.03862 2.12751 2.08451 2.07066 2.12751 2.08451 2.07066 2.13220 2.08225 2.06822 2.13220 2.08225 2.06822 2.08907 2.12820 2.06592 2.08906 2.12820 2.06592 2.10383 2.09181 2.08747 2.10383 2.09181 2.08747 2.09829 2.09093 2.09387 2.09829 2.09094 2.09386 1.19688 -1.11058 -2.00827 1.96745 3.09783 -0.04603 0.02235 -3.12151 1.19704 -1.11067 -2.00818 1.96730 3.09780 -0.04607 0.02239 -3.12148 0.53502 -2.60693 -2.60693 0.53430 -3.14136 0.03500 0.00057 -3.10625 -3.13949 0.03704 0.00176 -3.10489 -3.14136 0.03500 0.00058 -3.10625 -3.13949 0.03704 0.00176 -3.10489 -0.00168 -3.12965 3.10541 -0.02255 -0.00168 -3.12965 3.10541 -0.02256 -0.00297 -3.12956 3.10395 -0.02264 -0.00297 -3.12956 3.10395 -0.02264 3.13988 -0.01531 0.00048 3.12848 -3.13756 -0.01100 0.00179 3.12835 3.13987 -0.01531 0.00048 3.12848 -3.13755 -0.01099 0.00179 3.12835 0.00001 -0.00007 -0.00002 0.00001 -0.00007 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 -0.00003 0.00000 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00003 -0.00001 -0.00003 0.00004 -0.00004 -0.00003 0.00004 -0.00004 -0.00003 0.00003 0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 0.00005 0.00002 0.00017 0.00005 0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00006 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00005 -0.00008 0.00006 0.00005 -0.00008 0.00006 -0.00035 -0.00039 -0.00019 -0.00036 -0.00039 -0.00020 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00004 -0.00001 -0.00002 0.00004 -0.00149 -0.00044 0.00056 0.00162 0.00115 0.00135 -0.00098 -0.00078 -0.00151 -0.00043 0.00055 0.00163 0.00115 0.00135 -0.00098 -0.00078 -0.00037 -0.00034 -0.00034 -0.00031 -0.00003 -0.00006 -0.00006 -0.00010 0.00009 0.00005 0.00012 0.00008 -0.00003 -0.00006 -0.00006 -0.00010 0.00009 0.00005 0.00012 0.00008 -0.00004 -0.00003 0.00000 0.00001 -0.00004 -0.00003 0.00000 0.00001 -0.00009 -0.00015 -0.00004 -0.00011 -0.00009 -0.00015 -0.00004 -0.00011 0.00027 0.00026 0.00008 0.00007 -0.00021 -0.00015 -0.00002 0.00005 0.00027 0.00026 0.00008 0.00007 -0.00021 -0.00015 -0.00002 0.00005 0.00002 -0.00023 -0.00007 0.00003 -0.00023 -0.00007 0.00005 -0.00006 0.00005 -0.00006 -0.00004 0.00000 -0.00005 0.00000 -0.00005 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00007 -0.00013 0.00022 -0.00007 -0.00014 0.00023 -0.00006 -0.00016 0.00002 -0.00008 -0.00018 0.00000 0.00010 -0.00007 -0.00003 0.00010 -0.00007 -0.00003 0.00003 0.00012 -0.00014 0.00003 0.00012 -0.00014 0.00001 0.00006 -0.00008 0.00002 0.00006 -0.00008 0.00002 0.00003 -0.00005 0.00002 0.00003 -0.00005 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00008 0.00005 0.00003 -0.00008 0.00005 -0.00072 -0.00054 -0.00026 -0.00007 0.00075 0.00067 0.00028 0.00020 -0.00076 -0.00050 -0.00029 -0.00003 0.00075 0.00067 0.00028 0.00019 -0.00036 -0.00056 -0.00056 -0.00076 -0.00009 -0.00006 0.00010 0.00013 0.00002 0.00012 -0.00017 -0.00007 -0.00009 -0.00006 0.00010 0.00013 0.00002 0.00012 -0.00017 -0.00007 -0.00005 -0.00012 -0.00007 -0.00015 -0.00005 -0.00012 -0.00007 -0.00015 0.00019 0.00006 0.00009 -0.00004 0.00019 0.00006 0.00009 -0.00004 -0.00002 0.00005 0.00006 0.00013 -0.00005 0.00008 -0.00013 0.00000 -0.00002 0.00005 0.00006 0.00013 -0.00005 0.00008 -0.00013 0.00000 0.00018 -0.00018 -0.00005 0.00020 -0.00018 -0.00005 0.00004 -0.00005 0.00004 -0.00004 0.00001 0.00000 -0.00006 0.00000 -0.00006 -0.00003 -0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00018 0.00031 0.00001 -0.00019 0.00031 -0.00042 -0.00055 -0.00018 -0.00045 -0.00058 -0.00021 0.00011 -0.00007 -0.00004 0.00011 -0.00007 -0.00004 0.00003 0.00012 -0.00015 0.00003 0.00012 -0.00015 0.00003 0.00006 -0.00009 0.00003 0.00006 -0.00009 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00010 0.00008 0.00001 -0.00010 0.00009 -0.00221 -0.00098 0.00031 0.00154 0.00191 0.00202 -0.00070 -0.00058 -0.00226 -0.00093 0.00026 0.00160 0.00191 0.00202 -0.00070 -0.00059 -0.00073 -0.00090 -0.00090 -0.00107 -0.00012 -0.00013 0.00004 0.00003 0.00011 0.00017 -0.00005 0.00001 -0.00012 -0.00013 0.00004 0.00003 0.00011 0.00017 -0.00005 0.00001 -0.00009 -0.00015 -0.00008 -0.00014 -0.00009 -0.00015 -0.00008 -0.00014 0.00010 -0.00009 0.00005 -0.00015 0.00010 -0.00009 0.00005 -0.00015 0.00025 0.00031 0.00014 0.00020 -0.00026 -0.00006 -0.00015 0.00005 0.00025 0.00031 0.00014 0.00020 -0.00026 -0.00006 -0.00015 0.00005 2.65315 2.65514 1.92538 2.65312 2.65514 1.92538 1.94115 1.94236 1.94114 1.94235 2.81074 2.69369 2.68675 2.69369 2.68675 2.65433 2.07147 2.65433 2.07147 2.66274 2.07188 2.66274 2.07188 2.69423 2.68887 2.69423 2.68887 2.07435 2.07435 2.06983 2.06983 2.17786 2.01400 2.08973 2.17786 2.01402 2.08971 1.98544 1.98775 1.98046 1.98548 1.98779 1.98051 2.12116 2.12344 2.03858 2.12116 2.12344 2.03858 2.12754 2.08463 2.07051 2.12754 2.08463 2.07051 2.13223 2.08231 2.06813 2.13223 2.08231 2.06813 2.08908 2.12823 2.06588 2.08908 2.12823 2.06588 2.10384 2.09179 2.08748 2.10384 2.09179 2.08748 2.09830 2.09083 2.09396 2.09830 2.09084 2.09395 1.19467 -1.11156 -2.00796 1.96899 3.09974 -0.04401 0.02165 -3.12210 1.19478 -1.11160 -2.00792 1.96889 3.09971 -0.04404 0.02169 -3.12207 0.53428 -2.60784 -2.60784 0.53323 -3.14148 0.03487 0.00062 -3.10622 -3.13938 0.03721 0.00171 -3.10489 -3.14148 0.03487 0.00062 -3.10622 -3.13938 0.03721 0.00171 -3.10489 -0.00177 -3.12980 3.10533 -0.02269 -0.00177 -3.12980 3.10533 -0.02269 -0.00287 -3.12965 3.10400 -0.02279 -0.00287 -3.12965 3.10400 -0.02278 3.14013 -0.01500 0.00062 3.12868 -3.13782 -0.01106 0.00164 3.12840 3.14012 -0.01500 0.00062 3.12868 -3.13781 -0.01106 0.00164 3.12840 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000015 0.003278 0.000789 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.333345e-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 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 16 3 11 25 4 12 26 27 28 29 30 6 7 9 8 10 13 17 14 18 15 19 16 20 13 15 14 16 21 22 23 24 1.4039 1.4051 1.0189 1.4039 1.4051 1.0189 1.0272 1.0279 1.0272 1.0279 1.4874 1.4254 1.4218 1.4254 1.4218 1.4046 1.0962 1.4046 1.0962 1.4091 1.0964 1.4091 1.0964 1.4257 1.4229 1.4257 1.4229 1.0977 1.0977 1.0953 1.0953 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 11 4 4 12 1 1 27 2 2 29 6 6 7 5 5 8 5 5 13 6 6 14 5 5 15 6 6 16 1 1 13 2 2 14 7 7 11 8 8 12 9 9 11 10 10 12 1 1 1 2 2 2 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 11 25 25 12 26 26 27 28 28 29 30 30 7 9 9 8 10 10 13 17 17 14 18 18 15 19 19 16 20 20 13 15 15 14 16 16 11 21 21 12 22 22 11 23 23 12 24 24 124.7819 115.4042 119.7151 124.7815 115.4058 119.7135 113.7815 113.9212 113.482 113.785 113.9249 113.4866 121.5275 121.6682 116.8043 121.5274 121.6682 116.8044 121.8972 119.4336 118.6401 121.8971 119.4336 118.6401 122.1662 119.3043 118.5001 122.1661 119.3043 118.5002 119.6947 121.9366 118.3685 119.6946 121.9366 118.3687 120.5405 119.8519 119.6031 120.5404 119.8519 119.6032 120.2231 119.8013 119.97 120.2231 119.802 119.9693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 25 25 3 3 25 25 12 12 26 26 4 4 26 26 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 17 17 6 6 18 18 5 5 19 19 6 6 20 20 1 1 15 15 1 1 13 13 2 2 16 16 2 2 14 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 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 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 3 3 3 3 11 11 11 11 4 4 4 4 12 12 12 12 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 27 28 27 28 13 15 13 15 29 30 29 30 14 16 14 16 8 10 8 10 13 17 13 17 15 19 15 19 14 18 14 18 16 20 16 20 11 21 11 21 12 22 12 22 11 23 11 23 12 24 12 24 7 21 7 21 9 23 9 23 8 22 8 22 10 24 10 68.5763 -63.6316 -115.0656 112.7265 177.4927 -2.6376 1.2806 -178.8496 68.5853 -63.6366 -115.0603 112.7178 177.491 -2.6395 1.2829 -178.8476 30.6543 -149.3663 -149.3663 30.6132 -179.9867 2.0053 0.0329 -177.9751 -179.8797 2.1223 0.1006 -177.8973 -179.9866 2.0054 0.033 -177.9751 -179.8798 2.1222 0.1006 -177.8973 -0.0964 -179.3155 177.9269 -1.2923 -0.0964 -179.3156 177.9269 -1.2923 -0.1703 -179.3106 177.8431 -1.2971 -0.1704 -179.3105 177.8431 -1.2971 179.9017 -0.8772 0.0274 179.2484 -179.7689 -0.6301 0.1025 179.2413 179.9015 -0.8774 0.0273 179.2484 -179.7686 -0.6299 0.1026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.15519999999992 AuxInfo=1/0/N:7,9,8,10,13,15,14,16,5,6,11,12,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/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/rA:30NNNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2;;s5;s5;s6;s5;s6;s1;s2;s7s11;s8s12;s9s11;s10s12;s7;s8;s9;s10;s13;s14;s15;s16;s1;s2;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.847437 0.000000 1.375120 10.635825 0.000000 10.635816 1.375194 11.351796 0.000000 4.200222 5.647215 5.061090 6.477451 0.000000 5.647215 4.200222 6.477451 5.061090 1.446993 0.000000 3.705295 6.458565 4.840881 7.404197 1.394818 2.461369 0.000000 6.458575 3.705258 7.404197 4.840866 2.461353 1.394794 2.910319 0.000000 3.705260 6.458620 4.236700 7.124416 1.394926 2.461117 2.416033 3.676896 0.000000 6.458504 3.705386 7.124317 4.236800 2.461029 1.394875 3.676822 2.416006 2.909922 0.000000 1.410537 8.436900 2.433630 9.235164 2.789686 4.236678 2.416006 5.079738 2.415959 5.079764 0.000000 8.436900 1.410537 9.235164 2.433630 4.236678 2.789686 5.079748 2.415996 5.079861 2.416045 7.026364 0.000000 2.429532 7.833176 3.686116 8.745754 2.415911 3.739817 1.394889 4.282845 2.789720 4.836619 1.394843 6.443162 0.000000 7.833191 2.429484 8.745754 3.686116 3.739817 2.415911 4.282863 1.394893 4.836706 2.789770 6.443162 1.394843 5.666319 0.000000 2.429480 7.833231 2.846643 8.510201 2.415986 3.739662 2.789736 4.836565 1.394896 4.282722 1.394770 6.443261 2.415885 6.095735 0.000000 7.833132 2.429662 8.510103 2.846747 3.739598 2.415947 4.836529 2.789748 4.282722 1.394896 6.443181 1.394902 6.095681 2.415980 5.666326 0.000000 4.554154 6.235745 5.777132 7.269322 2.181657 2.725316 1.086646 2.676428 3.417388 4.021178 3.382136 4.938062 2.126133 3.954995 3.875253 4.964743 0.000000 6.235719 4.554042 7.269272 5.777044 2.725192 2.181506 2.676357 1.086537 4.021137 3.417225 4.937990 3.382044 3.954919 2.126070 4.964670 3.875160 2.192547 0.000000 4.554259 6.235433 4.845654 6.754691 2.181479 2.724459 3.417168 4.020925 1.086532 2.675141 3.382137 4.937848 3.875156 4.964659 2.126279 3.954267 4.345193 4.567974 0.000000 6.235433 4.554351 6.754707 4.845676 2.724535 2.181575 4.021001 3.417236 2.675265 1.086572 4.937890 3.382199 4.964725 3.875240 3.954409 2.126191 4.568160 4.345138 2.189793 0.000000 2.670234 8.548043 4.024858 9.515959 3.396371 4.607167 2.147604 4.934720 3.876708 5.774785 2.162109 7.191867 1.087059 6.292881 3.405546 6.971164 2.426944 4.424095 4.962213 5.968122 0.000000 8.548078 2.670175 9.515963 4.024884 4.607182 3.396391 4.934763 2.147634 5.774875 3.876782 7.191878 2.162135 6.292898 1.087084 6.971212 3.405683 4.424185 2.426951 5.968054 4.962322 6.791064 0.000000 2.693464 8.528980 2.557295 9.106531 3.386474 4.592350 3.875875 5.763217 2.132445 4.914227 2.175921 7.173766 3.413971 6.957133 1.086639 6.271883 4.961637 5.961038 2.404336 4.400261 4.323628 7.870968 0.000000 8.528959 2.693565 9.106540 2.557298 4.592359 3.386488 5.763217 3.875875 4.914338 2.132544 7.173771 2.175948 6.957134 3.413996 6.272007 1.086623 5.961112 4.961531 4.400283 2.404331 7.870962 4.323681 6.744716 0.000000 1.013661 10.358775 2.057352 11.213310 4.757954 6.185063 3.988044 6.840614 4.497598 7.118783 2.085643 8.954358 2.599985 8.231486 3.329198 8.464070 4.654576 6.478205 5.425437 6.992847 2.406015 8.857350 3.697659 9.222274 0.000000 10.358783 1.013574 11.213310 2.057352 6.185063 4.757954 6.840624 3.988044 7.118879 4.497685 8.954358 2.085643 8.231486 2.599985 8.464142 3.329337 6.478255 4.654539 6.992804 5.425492 8.857338 2.406028 9.222273 3.697681 10.798041 0.000000 1.955912 10.870715 1.019104 11.649087 5.374021 6.758574 5.156306 7.592131 4.569997 7.471411 2.881464 9.481257 4.037079 8.930233 3.255173 8.827813 6.069269 7.385805 5.140745 7.175237 4.340550 9.648265 2.964072 9.459972 2.445424 11.411052 0.000000 1.955082 11.541278 1.019044 12.236678 5.940246 7.368663 5.621889 8.293164 5.152828 8.003192 3.233256 10.137485 4.380492 9.644325 3.759648 9.396142 6.501485 8.134163 5.762011 7.596877 4.543702 10.407856 3.435582 9.973568 2.276850 12.119608 1.627861 0.000000 10.870619 1.955983 11.649003 1.019181 6.758496 5.373951 7.592035 5.156220 7.471432 4.570020 9.481171 2.881434 8.930147 4.037046 8.827826 3.255219 7.385743 6.069107 7.175151 5.140689 9.648184 4.340585 9.459875 2.963987 11.410962 2.445475 12.017708 12.490813 0.000000 11.541258 1.955086 12.236680 1.018995 7.368647 5.940227 8.293138 5.621849 8.003295 5.152923 10.137473 3.233224 9.644297 4.380448 9.396244 3.759746 8.134172 6.501380 7.596883 5.762035 10.407811 4.543658 9.973578 3.435612 12.119588 2.276777 12.490910 13.140918 1.627890 0.000000 2.3243984 0.1909656 0.1791695 -9.92398 -9.87977 -9.87976 -9.87850 -9.87849 -9.87515 -9.87506 -9.87476 -9.87465 -9.87085 -9.87083 -0.91951 -0.91949 -0.78270 -0.77140 -0.73675 -0.71202 -0.66519 -0.65963 -0.65639 -0.61114 -0.55771 -0.54253 -0.53464 -0.50534 -0.48893 -0.47700 -0.47389 -0.46537 -0.45355 -0.44422 -0.42164 -0.39396 -0.37826 -0.37326 -0.36836 -0.36066 -0.34777 -0.33173 -0.32340 -0.31903 -0.29827 -0.28036 -0.27985 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0.0020 -0.0023 -1.4865 0.0001 13.6883 -3077.2115 -623.7846 -169.4722 -0.0433 -208.2415 0.0031 -0.0033 -23.3128 -0.0025 -1256.8064 -1104.1492 -141.1485 -0.0183 24.3551 0.0024 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.15519999999992 AuxInfo=1/0/N:7,9,8,10,13,15,14,16,5,6,11,12,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/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/rA:30NNNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2;;s5;s5;s6;s5;s6;s1;s2;s7s11;s8s12;s9s11;s10s12;s7;s8;s9;s10;s13;s14;s15;s16;s1;s2;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.061721 0.000000 1.403887 10.945665 0.000000 10.945644 1.403863 11.722125 0.000000 4.287277 5.774625 5.230433 6.691593 0.000000 5.774622 4.287280 6.691613 5.230413 1.487373 0.000000 3.734572 6.627315 4.944760 7.682357 1.425440 2.541939 0.000000 6.627312 3.734575 7.682375 4.944739 2.541938 1.425440 3.046602 0.000000 3.751828 6.637284 4.367498 7.368171 1.421799 2.540526 2.425127 3.787667 0.000000 6.637281 3.751831 7.368189 4.367482 2.540526 1.421799 3.787668 2.425128 3.047973 0.000000 1.405131 8.656952 2.489156 9.546254 2.882355 4.369728 2.457823 5.257432 2.455308 5.257329 0.000000 8.656947 1.405136 9.546270 2.489136 4.369725 2.882352 5.257430 2.457822 5.257326 2.455306 7.252080 0.000000 2.447832 8.014457 3.768021 9.036889 2.474021 3.837795 1.404627 4.429854 2.809834 4.972904 1.425721 6.633617 0.000000 8.014455 2.447834 9.036908 3.767998 3.837795 2.474020 4.429855 1.404628 4.972904 2.809834 6.633620 1.425720 5.823322 0.000000 2.472702 8.027803 2.959666 8.773833 2.477924 3.842435 2.815869 4.978518 1.409064 4.435659 1.422892 6.638678 2.446444 6.255189 0.000000 8.027799 2.472705 8.773850 2.959652 3.842434 2.477923 4.978517 2.815869 4.435658 1.409063 6.638679 1.422891 6.255187 2.446444 5.833549 0.000000 4.602581 6.361505 5.893664 7.521567 2.183855 2.759970 1.096187 2.771973 3.425040 4.082002 3.441071 5.072693 2.156527 4.064159 3.911537 5.062239 0.000000 6.361504 4.602584 7.521584 5.893643 2.759970 2.183855 2.771973 1.096187 4.082001 3.425042 5.072695 3.441071 4.064159 2.156528 5.062240 3.911538 2.266931 0.000000 4.628145 6.379210 5.012449 6.940438 2.179344 2.757063 3.424959 4.081820 1.096393 2.773343 3.438305 5.071769 3.905707 5.056341 2.159133 4.068954 4.342079 4.588398 0.000000 6.379204 4.628149 6.940454 5.012437 2.757062 2.179345 4.081820 3.424959 2.773343 1.096393 5.071770 3.438304 5.056340 3.905707 4.068954 2.159133 4.588399 4.342080 2.268938 0.000000 2.677363 8.734245 4.080411 9.824257 3.462364 4.712000 2.170920 5.091159 3.907467 5.914920 2.187200 7.388745 1.097706 6.458324 3.443713 7.136439 2.476544 4.550670 5.003406 6.064516 0.000000 8.734244 2.677364 9.824276 4.080388 4.712000 3.462364 5.091160 2.170921 5.914920 3.907468 7.388748 2.187201 6.458324 1.097706 7.136441 3.443713 4.550670 2.476545 6.064517 5.003407 6.967364 0.000000 2.724277 8.748353 2.648814 9.383497 3.462037 4.712184 3.911064 5.916749 2.172384 5.093200 2.186648 7.389371 3.444370 7.132373 1.095312 6.464068 5.006819 6.067026 2.476711 4.552270 4.357052 8.049801 0.000000 8.748357 2.724266 9.383524 2.648793 4.712190 3.462041 5.916754 3.911064 5.093209 2.172390 7.389382 2.186639 7.132379 3.444364 6.464079 1.095311 6.067029 5.006819 4.552282 2.476722 8.049806 4.357045 6.968904 0.000000 1.018891 10.586204 2.058235 11.541924 4.862368 6.328860 4.038391 7.035878 4.558388 7.302817 2.105198 9.189877 2.640341 8.435969 3.386540 8.666853 4.727123 6.641254 5.509652 7.133149 2.431310 9.072033 3.737006 9.442884 0.000000 10.586184 1.018894 11.541923 2.058234 6.328842 4.862351 7.035860 4.038371 7.302800 4.558378 9.189861 2.105189 8.435950 2.640319 8.666836 3.386535 6.641237 4.727100 7.133134 5.509645 9.072014 2.431285 9.442859 3.736995 11.046345 0.000000 2.046717 11.013389 1.027194 11.772346 5.407610 6.823386 5.271535 7.803921 4.429097 7.474306 2.878474 9.628493 4.200538 9.135184 3.064319 8.857221 6.260867 7.651548 4.946148 7.052156 4.610371 9.917756 2.561915 9.454381 2.747659 11.608092 0.000000 2.048819 10.963702 1.027876 11.646298 5.362868 6.775462 5.225917 7.888049 4.393230 7.285674 2.850894 9.577735 4.162493 9.199232 3.037548 8.688616 6.203181 7.851676 4.926705 6.729204 4.571148 10.056146 2.562070 9.204103 2.737814 11.626098 1.718451 0.000000 11.013507 2.046728 11.772491 1.027185 6.823501 5.407720 7.804031 5.271622 7.474429 4.429218 9.628615 2.878550 9.135297 4.200601 8.857346 3.064435 7.651649 6.260946 7.052280 4.946278 9.917864 4.610406 9.454497 2.562027 11.608231 2.747657 11.892918 11.618041 0.000000 10.963785 2.048833 11.646403 1.027867 6.775543 5.362945 7.888124 5.225973 7.285762 4.393322 9.577823 2.850949 9.199310 4.162531 8.688706 3.037641 7.851743 6.203227 6.729296 4.926808 10.056220 4.571162 9.204183 2.562167 11.626197 2.737798 11.617997 11.563365 1.718480 0.000000 2.2508461 0.1822459 0.1705528 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= 181 181 181 181 181 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 6700 LenP2D= 22212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.60D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 181 181 181 181 181 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -683.404726388946 -683.488214938111 -0.083488549165 -683.636742293577 -0.148527355466 -683.295048543501 0.341693750076 -683.643635290166 -0.348586746665 -683.683877767482 -0.040242477316 -683.684038749156 -0.000160981674 -683.684083291620 -0.000044542464 -683.684062255379 0.000021036242 -683.684061528475 0.000000726904 -683.684062495315 -0.000000966840 -683.684062505083 -0.000000009768 -683.684062516903 -0.000000011820 -683.684062517000 -0.000000000097 -683.684062516992 0.000000000008 -683.684062517023 -0.000000000030 -683.684062517 16 6.814314797694e+02 -3.567486909641e+03 1.215068374034e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327827. IVT= 128026 IEndB= 128026 NGot= 2818572288 MDV= 2660620002 LenX= 2660620002 LenY= 2660584217 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.10534135e-04 1.09387432e+00 5.77889971e-05 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 7 7 7 7 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 -0.026906095 0.025855622 0.021277150 0.026922836 0.025722105 -0.021234768 0.020027263 -0.014489335 -0.012401547 -0.019970969 -0.014436785 0.012460249 -0.012958182 0.000254753 -0.000617491 0.013000663 0.000259647 0.000627040 0.015830016 0.009307424 0.003717505 -0.015866183 0.009261580 -0.003717370 0.015722930 -0.006129543 -0.000783507 -0.015769514 -0.006207629 0.000793620 0.033071429 -0.008165833 0.001050147 -0.033019583 -0.008225532 -0.001038015 -0.003450274 0.014791221 0.003443193 0.003452316 0.014795199 -0.003441280 -0.008169762 -0.020059389 -0.005944087 0.008090755 -0.019935418 0.005923193 -0.006330148 0.002283047 0.000889825 0.006361427 0.002348069 -0.000909650 -0.006223234 -0.002270638 -0.001212966 0.006228303 -0.002239271 0.001204597 0.004967320 0.005493289 0.001743502 -0.004958412 0.005480201 -0.001734695 0.008329153 -0.000479787 -0.000216274 -0.008321349 -0.000496550 0.000214704 -0.000097075 0.011530845 0.000556805 0.000067551 0.011593099 -0.000569477 0.001324740 -0.005842101 -0.020571932 0.005825935 -0.012072622 0.010649588 -0.001314492 -0.005855821 0.020509365 -0.005867366 -0.012069850 -0.010667425 0.033071429 0.011944527 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -683.718416707990 -683.718587014665 -0.000170306674 -683.718588302700 -0.000001288035 -683.718589989771 -0.000001687072 -683.718615493945 -0.000025504174 -683.718615266051 0.000000227895 -683.718615632217 -0.000000366166 -683.718615650221 -0.000000018005 -683.718615659440 -0.000000009218 -683.718615659990 -0.000000000550 -683.718615659989 0.000000000001 -683.718615660 11 6.802482809364e+02 -3.530727358699e+03 1.196963239014e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327827. IVT= 128026 IEndB= 128026 NGot= 2818572288 MDV= 2660620002 LenX= 2660620002 LenY= 2660584217 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 -14.031283 -14.031283 -14.015679 -14.015672 -9.939753 -9.939744 -9.896046 -9.895913 -9.894424 -9.894413 -9.894017 -9.894013 -9.893800 -9.893789 -9.893038 -9.893031 -0.901859 -0.901856 -0.778511 -0.767866 -0.733805 -0.713916 -0.670768 -0.663007 -0.662011 -0.622927 -0.560525 -0.550667 -0.533220 -0.518666 -0.481432 -0.475347 -0.467600 -0.462568 -0.462535 -0.458645 -0.440346 -0.395459 -0.386442 -0.385444 -0.370089 -0.367917 -0.360184 -0.347111 -0.332461 -0.324379 -0.301295 -0.300355 -0.283513 -0.274633 -0.244156 -0.216889 -0.215018 -0.208150 -0.207959 -0.181206 -0.149194 -0.033858 -0.030231 -0.023402 0.019641 0.050437 0.050650 0.078301 0.078968 0.101975 0.102113 0.105816 0.127788 0.138603 0.140979 0.141867 0.142341 0.147676 0.156022 0.166657 0.168090 0.180089 0.191310 0.192523 0.208065 0.220154 0.230902 0.237457 0.239381 0.271718 0.284010 0.298998 0.299659 0.307476 0.312871 0.326767 0.334988 0.335023 0.338564 0.341714 0.342791 0.347371 0.352828 0.364516 0.385130 0.386519 0.392131 0.395878 0.396077 0.417820 0.418074 0.422742 0.436986 0.439534 0.451448 0.459858 0.463333 0.463554 0.468756 0.480423 0.483694 0.485520 0.492297 0.495712 0.514860 0.516008 0.536747 0.542821 0.576716 0.580164 0.594590 0.616823 0.624664 0.628345 0.630985 0.648639 0.657306 0.663964 0.671984 0.722588 0.736405 0.757069 0.794937 0.814246 0.833096 0.847725 0.853966 0.909869 0.924963 0.927115 0.939553 0.940193 0.948737 0.960295 0.960621 0.976209 0.986456 1.036631 1.042814 1.053309 1.065622 1.102534 1.107576 1.177614 1.188585 1.197963 1.208708 1.214801 1.303917 1.328181 1.366587 1.367218 1.468953 1.472303 1.484095 1.506689 22.271497 22.443395 22.555614 22.586457 22.591702 22.613786 22.641662 22.729045 22.729629 22.732582 22.783507 22.810456 31.405206 31.407529 31.510885 31.514415 22.048094 22.048167 22.050904 22.050907 15.956239 15.957161 15.955581 15.952828 15.953949 15.955115 15.954741 15.955164 15.954217 15.955526 15.954608 15.955344 1.962175 1.962073 1.558378 1.645727 1.794435 1.790343 1.591067 1.705448 1.621672 1.769614 1.489544 1.520701 1.483672 1.598632 1.197595 1.338358 1.495243 1.315303 1.314376 1.563083 1.510876 1.425590 1.292543 1.314127 1.456434 1.176537 1.208464 1.511728 1.047005 1.066511 1.327164 1.594175 1.342392 1.314922 1.349505 1.122479 1.136532 1.738949 1.739211 1.526493 1.546519 1.467964 1.414649 1.393804 1.634337 1.498235 1.527417 1.295176 1.328023 1.690400 1.189717 1.143036 1.636194 1.831688 1.873763 1.331201 1.531315 1.270164 1.725715 1.283380 1.447185 1.273743 1.480301 1.594444 1.312524 0.962779 1.072463 1.365878 1.109799 1.871990 1.371408 1.466217 1.730386 1.504219 1.833523 2.009429 1.343122 1.463692 1.307657 1.598777 1.280632 1.404298 1.549435 1.365549 2.001313 1.640844 1.672982 2.256630 1.636823 1.831731 2.111412 1.521808 2.103173 2.091359 2.059137 1.893485 1.831793 1.888455 2.781205 2.330386 1.713616 2.056901 1.837850 2.404359 2.105311 1.837911 1.670188 1.650897 2.366530 2.042580 2.241810 2.162695 2.335978 2.159907 2.935610 2.921611 3.400997 1.859526 2.467843 2.111104 2.180155 1.931166 2.284935 2.370156 2.284317 2.809870 2.887209 2.888517 3.147660 3.130177 2.788675 2.754494 2.828528 2.918920 2.857647 2.953309 2.980440 3.104104 3.102311 3.155459 3.070287 2.845390 2.714536 2.564298 3.006292 2.836365 2.501377 2.979412 3.092724 3.060405 2.748869 2.730949 3.014180 3.127702 3.646323 3.728697 57.412940 57.407758 57.412769 57.409283 57.406571 57.400261 57.398728 57.398653 57.397665 57.397835 57.384749 57.377595 80.085482 80.085268 80.057421 80.057422 6.802482809364D+02 PT4468.600S Wed Aug 9 17:11:50 2017 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 N N N N 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 -0.442702 -0.442714 -0.497288 -0.497277 0.399511 0.399540 -0.407829 -0.407852 -0.406169 -0.406100 0.457688 0.457667 -0.469413 -0.469440 -0.405483 -0.405517 0.234869 0.234926 0.237714 0.237697 0.216296 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6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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 1.15904 0.83135 0.80926 0.72287 0.92817 0.93257 1.24784 0.15078 0.16432 0.48135 1.15904 0.83136 0.80926 0.72286 0.92817 0.93257 1.24785 0.15078 0.16431 0.48134 1.15928 0.83126 0.83662 0.74202 1.17847 0.91662 0.97030 0.52125 0.18757 0.19263 1.15928 0.83126 0.83661 0.74198 1.17849 0.91665 0.97031 0.52125 0.18760 0.19265 1.17432 0.81391 0.74960 0.44709 0.90293 0.90390 0.80542 -0.11932 -0.21757 0.17990 1.17432 0.81391 0.74960 0.44709 0.90293 0.90390 0.80542 -0.11932 -0.21757 0.17990 1.17439 0.81401 0.75049 0.55677 0.92086 0.91655 0.77289 0.07537 0.16273 0.23574 1.17439 0.81401 0.75049 0.55677 0.92086 0.91655 0.77289 0.07537 0.16273 0.23574 1.17439 0.81399 0.75013 0.56248 0.92030 0.91632 0.77258 0.08450 0.16039 0.23506 1.17439 0.81399 0.75013 0.56248 0.92030 0.91632 0.77258 0.08449 0.16039 0.23506 1.17443 0.81406 0.76884 0.31381 0.82739 0.93891 0.79611 -0.07442 -0.19873 0.16084 1.17443 0.81406 0.76884 0.31381 0.82739 0.93891 0.79611 -0.07442 -0.19872 0.16084 1.17431 0.81413 0.74235 0.54791 0.92019 0.89860 0.81572 0.15345 0.11143 0.26331 1.17431 0.81413 0.74235 0.54791 0.92019 0.89860 0.81572 0.15345 0.11143 0.26331 1.17431 0.81412 0.74218 0.52999 0.91676 0.90263 0.81563 0.14884 0.12261 0.27718 1.17431 0.81412 0.74218 0.52999 0.91676 0.90263 0.81563 0.14882 0.12262 0.27717 0.51753 0.25288 0.51753 0.25288 0.51766 0.25441 0.51766 0.25441 0.51518 0.27113 0.51518 0.27113 0.51524 0.26163 0.51524 0.26163 0.49702 0.19886 0.49702 0.19886 0.49896 0.20924 0.49863 0.21102 0.49896 0.20923 0.49863 0.21102 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 N N N N 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 -0.427567 -0.427541 -0.536024 -0.536060 0.359824 0.359825 -0.379791 -0.379792 -0.390147 -0.390145 0.478755 0.478741 -0.441398 -0.441401 -0.444253 -0.444237 0.229586 0.229585 0.227929 0.227929 0.213688 0.213687 0.223125 0.223131 0.304123 0.304118 0.291797 0.290351 0.291805 0.290357 0.00000 -1.76887318e-04 -4.01616735e-01 -2.48363291e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0004 -1.0208 -0.0001 1.0208 -83.9143 -78.6896 -97.8075 0.0007 -1.0276 0.0000 2.8895 8.1142 -11.0037 0.0007 -1.0276 0.0000 -0.0451 -20.4051 -0.0055 -0.0008 -26.0049 -0.0008 -0.0031 -13.1746 -0.0017 19.7455 -7713.5151 -623.5634 -161.8106 0.0581 38.8630 -0.0014 -0.0002 36.7216 -0.0010 -963.7674 -1145.3517 -140.5777 -0.0008 30.8071 0.0014 0 -683.7186157 8.989E-9 2.867E-5 2.1482541,6.0327107,-8.1809648,0.0004903,-0.7640145,0.0000261 C01 [X(C12H14N4)] -0.0001769 -0.4016167 -0.0000248 @ -0.000108808 0.000035418 0.000016572 0.000116127 0.000040283 -0.000018032 0.000053999 -0.000063818 -0.000009851 -0.000063687 -0.000062962 0.000009388 -0.000000546 -0.000010238 -0.000015128 0.000000620 -0.000010457 0.000015187 0.000004788 -0.000014976 -0.000009718 -0.000005096 -0.000014940 0.000009726 -0.000013435 0.000019574 0.000024306 0.000013710 0.000019610 -0.000024335 0.000081490 -0.000021083 -0.000006890 -0.000082916 -0.000020736 0.000006922 -0.000022608 0.000009400 0.000002212 0.000023125 0.000009555 -0.000002317 -0.000010349 0.000004490 0.000001829 0.000009761 0.000004517 -0.000001816 0.000017916 0.000001827 0.000002361 -0.000017943 0.000001804 -0.000002343 0.000006866 -0.000003516 -0.000002394 -0.000006877 -0.000003520 0.000002409 -0.000002836 -0.000001107 -0.000007197 0.000002820 -0.000001160 0.000007220 -0.000006136 -0.000000271 0.000001374 0.000006586 -0.000000613 -0.000001265 0.000019941 -0.000028960 -0.000001561 -0.000020740 -0.000030001 0.000001982 -0.000015447 0.000033937 0.000015737 -0.000016929 0.000039319 -0.000005814 0.000017490 0.000031852 -0.000013962 0.000019116 0.000036772 0.000005397 200.15519999999992 AuxInfo=1/0/N:7,9,8,10,13,15,14,16,5,6,11,12,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/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/rA:30NNNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2;;s5;s5;s6;s5;s6;s1;s2;s7s11;s8s12;s9s11;s10s12;s7;s8;s9;s10;s13;s14;s15;s16;s1;s2;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000111063 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H14N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.15519999999992 0 1 AuxInfo=1/0/N:7,9,8,10,13,15,14,16,5,6,11,12,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/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/rA:30NNNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2;;s5;s5;s6;s5;s6;s1;s2;s7s11;s8s12;s9s11;s10s12;s7;s8;s9;s10;s13;s14;s15;s16;s1;s2;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30854.inp" -scrdir="/scratch/" chk=000111063-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 000111063 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 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000108 0.000028 0.007269 0.002505 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.517890e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 969.7971935326 188 440 188 57 57 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 30 30 30 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 0 200.15519999999992 AuxInfo=1/0/N:7,9,8,10,13,15,14,16,5,6,11,12,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/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/rA:30NNNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2;;s5;s5;s6;s5;s6;s1;s2;s7s11;s8s12;s9s11;s10s12;s7;s8;s9;s10;s13;s14;s15;s16;s1;s2;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.061721 0.000000 1.403887 10.945665 0.000000 10.945644 1.403864 11.722125 0.000000 4.287277 5.774625 5.230433 6.691594 0.000000 5.774622 4.287280 6.691613 5.230414 1.487373 0.000000 3.734571 6.627315 4.944760 7.682358 1.425441 2.541939 0.000000 6.627312 3.734576 7.682375 4.944740 2.541938 1.425439 3.046602 0.000000 3.751828 6.637285 4.367498 7.368171 1.421799 2.540526 2.425127 3.787667 0.000000 6.637280 3.751831 7.368189 4.367482 2.540526 1.421800 3.787668 2.425127 3.047973 0.000000 1.405131 8.656953 2.489155 9.546254 2.882355 4.369728 2.457823 5.257432 2.455308 5.257329 0.000000 8.656947 1.405137 9.546270 2.489136 4.369725 2.882352 5.257430 2.457821 5.257327 2.455306 7.252080 0.000000 2.447832 8.014457 3.768022 9.036889 2.474021 3.837795 1.404626 4.429854 2.809834 4.972903 1.425722 6.633617 0.000000 8.014455 2.447834 9.036908 3.767998 3.837795 2.474020 4.429855 1.404628 4.972904 2.809834 6.633620 1.425720 5.823322 0.000000 2.472701 8.027804 2.959666 8.773834 2.477924 3.842436 2.815869 4.978518 1.409064 4.435660 1.422892 6.638678 2.446444 6.255189 0.000000 8.027799 2.472705 8.773850 2.959651 3.842434 2.477923 4.978518 2.815869 4.435659 1.409063 6.638679 1.422891 6.255187 2.446444 5.833550 0.000000 4.602580 6.361505 5.893665 7.521567 2.183855 2.759970 1.096187 2.771973 3.425041 4.082002 3.441072 5.072693 2.156527 4.064159 3.911538 5.062239 0.000000 6.361503 4.602585 7.521584 5.893644 2.759970 2.183855 2.771973 1.096188 4.082001 3.425042 5.072695 3.441071 4.064158 2.156529 5.062240 3.911538 2.266931 0.000000 4.628145 6.379210 5.012449 6.940438 2.179344 2.757063 3.424958 4.081820 1.096393 2.773343 3.438305 5.071769 3.905707 5.056341 2.159134 4.068955 4.342079 4.588398 0.000000 6.379204 4.628149 6.940454 5.012438 2.757063 2.179346 4.081821 3.424959 2.773343 1.096393 5.071770 3.438304 5.056340 3.905708 4.068954 2.159134 4.588399 4.342081 2.268937 0.000000 2.677363 8.734246 4.080411 9.824258 3.462365 4.712000 2.170920 5.091159 3.907468 5.914921 2.187201 7.388746 1.097707 6.458325 3.443713 7.136440 2.476544 4.550670 5.003406 6.064517 0.000000 8.734244 2.677365 9.824276 4.080389 4.712000 3.462364 5.091160 2.170921 5.914921 3.907468 7.388749 2.187201 6.458324 1.097706 7.136441 3.443713 4.550670 2.476545 6.064517 5.003407 6.967365 0.000000 2.724277 8.748353 2.648814 9.383497 3.462037 4.712184 3.911064 5.916748 2.172383 5.093200 2.186647 7.389371 3.444370 7.132373 1.095312 6.464068 5.006819 6.067026 2.476710 4.552270 4.357053 8.049801 0.000000 8.748357 2.724267 9.383524 2.648794 4.712190 3.462042 5.916754 3.911064 5.093209 2.172390 7.389381 2.186640 7.132378 3.444365 6.464079 1.095312 6.067029 5.006820 4.552282 2.476722 8.049806 4.357046 6.968904 0.000000 1.018892 10.586205 2.058235 11.541924 4.862369 6.328860 4.038391 7.035878 4.558388 7.302817 2.105198 9.189877 2.640341 8.435970 3.386540 8.666853 4.727123 6.641254 5.509652 7.133149 2.431310 9.072033 3.737006 9.442884 0.000000 10.586183 1.018894 11.541923 2.058235 6.328842 4.862351 7.035860 4.038370 7.302800 4.558377 9.189861 2.105189 8.435949 2.640318 8.666837 3.386534 6.641236 4.727101 7.133133 5.509645 9.072014 2.431285 9.442859 3.736996 11.046345 0.000000 2.046718 11.013390 1.027195 11.772346 5.407610 6.823386 5.271535 7.803921 4.429096 7.474307 2.878474 9.628493 4.200538 9.135184 3.064319 8.857222 6.260867 7.651548 4.946148 7.052156 4.610371 9.917755 2.561915 9.454381 2.747659 11.608092 0.000000 2.048819 10.963702 1.027877 11.646299 5.362868 6.775462 5.225918 7.888049 4.393230 7.285674 2.850894 9.577735 4.162494 9.199232 3.037548 8.688617 6.203181 7.851676 4.926706 6.729204 4.571149 10.056146 2.562070 9.204102 2.737814 11.626098 1.718451 0.000000 11.013507 2.046728 11.772491 1.027185 6.823501 5.407720 7.804031 5.271622 7.474429 4.429218 9.628616 2.878550 9.135297 4.200602 8.857347 3.064435 7.651648 6.260947 7.052280 4.946279 9.917865 4.610407 9.454497 2.562028 11.608231 2.747658 11.892918 11.618041 0.000000 10.963785 2.048833 11.646404 1.027867 6.775543 5.362945 7.888125 5.225973 7.285763 4.393322 9.577823 2.850950 9.199310 4.162531 8.688707 3.037641 7.851743 6.203228 6.729296 4.926808 10.056220 4.571163 9.204183 2.562167 11.626198 2.737799 11.617997 11.563365 1.718481 0.000000 C12H14N4 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 0 200.15519999999992 AuxInfo=1/0/N:7,9,8,10,13,15,14,16,5,6,11,12,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/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/rA:30NNNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2;;s5;s5;s6;s5;s6;s1;s2;s7s11;s8s12;s9s11;s10s12;s7;s8;s9;s10;s13;s14;s15;s16;s1;s2;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2508459 0.1822459 0.1705527 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= 7750 NPrTT= 39718 LenC2= 6700 LenP2D= 22212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.60D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 181 181 181 181 181 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -683.473827854185 -683.544260884622 -0.070433030437 -683.666077368887 -0.121816484265 -683.249283927679 0.416793441208 -683.668053565191 -0.418769637512 -683.718451048877 -0.050397483686 -683.718549476669 -0.000098427792 -683.718602866127 -0.000053389457 -683.718618151110 -0.000015284983 -683.718617568277 0.000000582833 -683.718618388646 -0.000000820369 -683.718618406119 -0.000000017473 -683.718618423765 -0.000000017646 -683.718618425333 -0.000000001567 -683.718618425344 -0.000000000012 -683.718618425347 -0.000000000003 -683.718618425 16 6.802482594969e+02 -3.530727229643e+03 1.196963158188e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 402653184 MDV= 244701714 LenX= 244701714 LenY= 244665929 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208713. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.03D-15 1.08D-09 XBig12= 8.90D+02 2.17D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.03D-15 1.08D-09 XBig12= 1.52D+02 3.10D+00. 90 vectors produced by pass 2 Test12= 8.03D-15 1.08D-09 XBig12= 8.04D-01 1.31D-01. 90 vectors produced by pass 3 Test12= 8.03D-15 1.08D-09 XBig12= 3.20D-04 3.01D-03. 65 vectors produced by pass 4 Test12= 8.03D-15 1.08D-09 XBig12= 5.74D-08 2.09D-05. 9 vectors produced by pass 5 Test12= 8.03D-15 1.08D-09 XBig12= 6.39D-12 2.89D-07. 2 vectors produced by pass 6 Test12= 8.03D-15 1.08D-09 XBig12= 1.65D-15 4.16D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 436 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.628 0.000 150.788 0.271 0.000 78.640 567.966 0.000 321.661 3.618 0.000 124.461 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1453.300S Wed Aug 9 17:19:04 2017 -14.03128 -14.03128 -14.01568 -14.01567 -9.93975 -9.93975 -9.89605 -9.89591 -9.89442 -9.89441 -9.89402 -9.89401 -9.89380 -9.89379 -9.89304 -9.89303 -0.90186 -0.90186 -0.77851 -0.76787 -0.73381 -0.71392 -0.67077 -0.66301 -0.66201 -0.62293 -0.56053 -0.55067 -0.53322 -0.51867 -0.48143 -0.47535 -0.46760 -0.46257 -0.46253 -0.45865 -0.44035 -0.39546 -0.38644 -0.38544 -0.37009 -0.36792 -0.36018 -0.34711 -0.33246 -0.32438 -0.30130 -0.30036 -0.28351 -0.27463 -0.24416 -0.21689 -0.21502 -0.20815 -0.20796 -0.18121 -0.14919 -0.03386 -0.03023 -0.02340 0.01964 0.05044 0.05065 0.07830 0.07897 0.10197 0.10211 0.10582 0.12779 0.13860 0.14098 0.14187 0.14234 0.14767 0.15602 0.16666 0.16809 0.18009 0.19131 0.19252 0.20806 0.22015 0.23090 0.23745 0.23938 0.27172 0.28400 0.29900 0.29965 0.30747 0.31287 0.32677 0.33498 0.33502 0.33856 0.34171 0.34279 0.34737 0.35282 0.36451 0.38513 0.38651 0.39212 0.39588 0.39608 0.41782 0.41807 0.42273 0.43698 0.43954 0.45145 0.45986 0.46333 0.46355 0.46875 0.48042 0.48369 0.48552 0.49229 0.49571 0.51486 0.51601 0.53674 0.54282 0.57672 0.58016 0.59459 0.61682 0.62467 0.62835 0.63098 0.64864 0.65731 0.66396 0.67198 0.72259 0.73640 0.75707 0.79494 0.81425 0.83309 0.84772 0.85396 0.90987 0.92496 0.92711 0.93955 0.94019 0.94874 0.96030 0.96062 0.97621 0.98646 1.03663 1.04281 1.05331 1.06562 1.10253 1.10757 1.17761 1.18858 1.19796 1.20871 1.21480 1.30391 1.32818 1.36658 1.36721 1.46895 1.47230 1.48409 1.50669 22.27150 22.44339 22.55561 22.58646 22.59170 22.61379 22.64166 22.72904 22.72963 22.73258 22.78351 22.81045 31.40521 31.40753 31.51088 31.51441 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 N N N N 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 -0.427561 -0.427535 -0.536021 -0.536057 0.359824 0.359826 -0.379801 -0.379803 -0.390129 -0.390126 0.478730 0.478716 -0.441374 -0.441378 -0.444270 -0.444255 0.229589 0.229588 0.227923 0.227923 0.213685 0.213685 0.223132 0.223138 0.304124 0.304118 0.291796 0.290350 0.291805 0.290357 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 N N N N C C C C C C C C C C C C -0.123437 -0.123417 0.046126 0.046105 0.359824 0.359826 -0.150212 -0.150215 -0.162206 -0.162203 0.478730 0.478716 -0.227689 -0.227693 -0.221138 -0.221116 0.00000 1.74907732e-04 -4.01598345e-01 2.67453159e-05 3.19627553e+02 -2.43624740e-04 1.50788311e+02 2.71369054e-01 1.46117218e-04 7.86404738e+01 -4.3217 -0.0009 -0.0007 -0.0002 1.7026 10.8935 37.8209 48.2047 68.2225 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.7782 48.1930 68.2225 77.3444 81.4595 149.1724 191.5701 211.9980 241.5015 245.3415 257.7698 275.4845 385.2837 396.4241 411.7187 414.2959 454.1214 497.6571 507.2528 525.4463 559.1876 563.8054 565.8325 591.2370 626.9046 636.8190 640.2566 701.8479 721.7378 739.0456 811.3925 811.3994 817.4256 819.6452 830.3922 836.5255 932.9803 940.0637 949.6005 950.6514 980.0424 997.1586 1023.8995 1116.4272 1118.0745 1166.3853 1166.9189 1189.0793 1204.8152 1253.8590 1253.8909 1292.5565 1297.4257 1300.7931 1313.8409 1319.9353 1342.7772 1361.8215 1418.3780 1430.3320 1454.8574 1470.2141 1494.5640 1530.5599 1570.2043 1582.7459 1627.5462 1632.0155 1671.4906 1671.5053 3109.8221 3111.3384 3122.1655 3125.8938 3138.1555 3142.0693 3148.9956 3151.3037 3397.2535 3397.3907 3517.8470 3517.9681 3565.6576 3566.0110 4.5011 4.0293 3.3558 5.2287 4.9634 6.0838 4.1732 4.8076 1.3145 1.1086 2.8413 4.1517 5.7175 5.0100 2.9440 2.9461 4.5768 2.1378 3.5440 1.5399 1.1977 1.6728 1.3144 1.5883 4.0485 4.3846 6.1754 5.1554 3.3129 3.5032 1.4334 1.3363 2.2604 2.2515 3.0288 2.2705 1.3412 1.3997 1.3554 1.3572 5.3080 2.7913 2.4464 1.7255 1.4708 2.3746 2.5154 1.2237 1.2240 1.1661 1.1661 2.4045 1.4033 1.3511 2.6791 2.4827 4.2558 4.3355 2.9510 4.1669 1.5158 1.6631 2.7642 3.3657 4.4354 5.5694 5.6140 5.4170 1.0950 1.0955 1.0869 1.0873 1.0867 1.0861 1.0955 1.0943 1.0954 1.0955 1.0402 1.0402 1.1032 1.1032 1.0781 1.0782 0.0038 0.0055 0.0092 0.0184 0.0194 0.0798 0.0902 0.1273 0.0452 0.0393 0.1112 0.1856 0.5001 0.4639 0.2940 0.2979 0.5561 0.3119 0.5373 0.2505 0.2207 0.3133 0.2479 0.3271 0.9375 1.0477 1.4915 1.4962 1.0168 1.1273 0.5560 0.5183 0.8899 0.8912 1.2305 0.9361 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