Gaussian 09 GINC-KIMIK2132 CBGUSER 000039056 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 274.2087999999998 0 1 AuxInfo=1/0/N:22,10,21,20,18,19,17,16,14,15,12,11,7,5,9,8,6,4,13,3,2,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3,21.1/rA:43OO1NCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s6s7;s4;s5;s6;s8;s1s2s3;s9;s9;s11;s12s16;s14;s15;s18s19;s1;s21;s4;s5;s7;s7;s10;s10;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24418.inp" -scrdir="/scratch/" chk=000039056.chk nprocshared=8 mem=31GB #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 000039056 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 9 9 10 10 10 11 11 12 12 14 14 15 15 16 16 17 18 18 19 19 20 21 21 21 22 22 22 13 21 13 5 7 13 5 6 9 23 10 24 8 11 8 25 26 12 14 15 27 28 29 16 30 17 31 18 32 19 33 17 34 35 20 36 20 37 38 22 39 40 41 42 43 1.3705 1.4322 1.2295 1.4714 1.4686 1.4032 1.5491 1.5168 1.5267 1.1006 1.5355 1.0977 1.4045 1.4047 1.506 1.0967 1.0959 1.4035 1.3896 1.3896 1.0948 1.0956 1.095 1.3941 1.0874 1.3945 1.0874 1.3949 1.0864 1.395 1.0848 1.3913 1.086 1.086 1.3949 1.0861 1.3947 1.0862 1.086 1.5138 1.0956 1.0956 1.0935 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 13 5 5 7 5 5 5 6 6 9 3 3 3 4 4 10 4 4 8 3 3 3 8 8 25 6 6 7 4 4 14 5 5 5 27 27 28 6 6 16 8 8 17 1 1 2 9 9 18 9 9 19 11 11 17 12 12 16 14 14 20 15 15 20 18 18 19 1 1 1 22 22 39 21 21 21 41 41 42 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 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 21 21 21 22 22 22 22 22 22 21 7 13 13 6 9 23 9 23 23 4 10 24 10 24 24 8 11 11 8 25 26 25 26 26 7 12 12 14 15 15 27 28 29 28 29 29 16 30 30 17 31 31 2 3 3 18 32 32 19 33 33 17 34 34 16 35 35 20 36 36 20 37 37 19 38 38 22 39 40 39 40 40 41 42 43 42 43 43 116.1115 117.8257 119.653 121.8664 112.4081 111.207 107.0865 112.8921 106.1584 106.6078 111.5549 110.2702 108.3452 112.172 108.637 105.6032 120.8143 119.724 119.4569 115.2474 106.5848 108.6198 109.2958 108.8506 108.0129 121.9689 119.3312 118.6987 119.6309 119.6159 120.7531 112.1417 110.5631 110.6881 107.4111 107.9896 107.8802 120.6298 120.2874 119.0827 120.7106 120.1449 119.1443 123.0695 112.5173 124.4127 119.6256 121.0293 119.3449 119.6181 122.5105 117.8637 119.9215 120.0119 120.0666 119.9479 119.9928 120.0593 119.9998 120.0064 119.9937 120.0062 120.016 119.9774 119.9973 119.9945 120.0082 109.0087 109.4395 109.439 109.7375 109.7401 109.4612 110.9701 110.5962 110.5919 108.8567 108.851 106.8606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 21 21 13 13 13 7 7 7 13 13 13 5 5 5 13 13 13 5 5 7 7 6 6 6 9 9 9 23 23 23 5 5 9 9 23 23 5 5 6 6 23 23 3 3 3 4 4 4 24 24 24 4 4 11 11 4 4 8 8 3 3 25 25 26 26 6 6 7 7 4 4 15 15 4 4 14 14 6 6 30 30 8 8 31 31 9 9 32 32 9 9 33 33 11 11 34 34 14 14 36 36 15 15 37 37 1 1 1 39 39 39 40 40 40 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 13 13 21 21 21 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 8 8 8 8 8 8 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 2 3 22 39 40 4 10 24 4 10 24 8 25 26 8 25 26 1 2 1 2 3 10 24 3 10 24 3 10 24 8 11 8 11 8 11 14 15 14 15 14 15 27 28 29 27 28 29 27 28 29 7 12 7 12 16 30 16 30 6 12 6 12 6 12 17 31 17 31 18 32 18 32 19 33 19 33 17 34 17 34 16 35 16 35 20 36 20 36 20 37 20 37 12 35 12 35 19 38 19 38 18 38 18 38 41 42 43 41 42 43 41 42 43 -0.0035 -179.7377 179.9999 -59.9759 59.9728 -51.6968 73.6442 -171.2338 137.4028 -97.2562 17.8658 29.7752 -91.6679 152.1761 -159.5379 79.019 -37.1371 170.2492 -9.4808 -0.2719 179.9981 46.0893 -78.1894 165.4535 -81.596 154.1252 37.7681 162.2997 38.0209 -78.3362 -22.2746 158.5275 104.5126 -74.6852 -139.041 41.7612 -90.0122 89.9913 142.5652 -37.4313 26.386 -153.6105 -63.5706 56.2759 175.7604 61.4189 -178.7346 -59.25 179.5896 -60.5639 58.9207 0.6499 -179.7518 179.8499 -0.5518 179.5984 -0.4759 0.3896 -179.6847 -3.0815 177.3178 116.8834 -62.7174 -125.3587 55.0406 0.3915 -179.7125 -179.997 -0.1011 -179.9931 0.1746 0.0033 -179.8289 179.9906 -1.048 -0.0059 178.9556 -0.0554 179.9131 -179.982 -0.0135 -0.0578 179.8999 -179.9548 0.0029 0.0013 -179.9425 179.8364 -0.1074 0.0038 179.7561 -179.0055 0.7468 -0.1119 179.9303 179.9196 -0.0382 -0.0033 -179.9253 179.9405 0.0185 0.0008 179.9228 -179.7516 0.1703 179.9886 -59.0946 59.0819 60.1486 -178.9346 -60.7581 -60.1704 60.7464 178.9229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 258 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 43 43 43 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= 15225 NPrTT= 77553 LenC2= 13624 LenP2D= 43318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.95D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00258 0.00307 0.00546 0.00587 0.00825 0.01267 0.01295 0.01401 0.01493 0.01606 0.01697 0.02086 0.02089 0.02098 0.02103 0.02152 0.02157 0.02162 0.02163 0.02171 0.02175 0.02179 0.02189 0.02194 0.02203 0.02221 0.03576 0.04320 0.04550 0.05274 0.05344 0.05462 0.05492 0.05637 0.05677 0.05749 0.05820 0.06059 0.06470 0.06804 0.06923 0.10199 0.10661 0.10971 0.11853 0.13572 0.15240 0.15699 0.15975 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16008 0.16015 0.16040 0.16157 0.16365 0.17557 0.20497 0.21238 0.22000 0.22002 0.22005 0.22562 0.22798 0.23838 0.24173 0.24670 0.24939 0.25210 0.26050 0.26931 0.28776 0.29393 0.29906 0.30869 0.31103 0.32749 0.33669 0.33788 0.33968 0.34051 0.34172 0.34185 0.34232 0.34239 0.34253 0.34272 0.34394 0.34448 0.34617 0.35105 0.35138 0.35212 0.35260 0.35266 0.35276 0.35279 0.35363 0.35764 0.36602 0.38271 0.40533 0.41525 0.42304 0.42995 0.44428 0.45881 0.46153 0.46210 0.46747 0.46960 0.47269 0.47416 0.49382 0.51611 0.93260 RFO step: Lambda=-1.95718076D-08. 1 2 3 0.00168419 0.00000167 0.00000000 0.00000093 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.66840 2.81512 2.38389 2.80241 2.78545 2.60927 2.95473 2.88657 2.90212 2.09530 2.92204 2.08434 2.68041 2.68007 2.88119 2.10156 2.08455 2.67964 2.68137 2.67840 2.08756 2.08642 2.08861 2.66280 2.07311 2.66298 2.07447 2.66829 2.07498 2.67037 2.07014 2.67619 2.07027 2.07046 2.67240 2.07117 2.67110 2.07143 2.07087 2.88355 2.08817 2.08824 2.08897 2.08573 2.08571 1.99875 2.06714 2.07234 2.13709 1.92837 1.93890 1.85470 1.97815 1.88610 1.87170 1.90021 1.94647 1.84452 1.96326 1.90264 1.90257 2.11023 2.09456 2.07836 1.97130 1.92459 1.88497 1.90344 1.92342 1.85239 2.13322 2.08639 2.06355 2.08230 2.13180 2.06849 1.95380 1.92268 1.92226 1.89614 1.88210 1.88505 2.11606 2.07458 2.09253 2.11176 2.08202 2.08941 2.14776 1.94007 2.19535 2.11163 2.08434 2.08722 2.10615 2.08723 2.08969 2.08657 2.09793 2.09868 2.08718 2.09646 2.09954 2.09485 2.09302 2.09532 2.10035 2.08958 2.09325 2.08489 2.09861 2.09967 1.86094 1.89579 1.89545 1.96263 1.96221 1.88490 1.91531 1.93639 1.93675 1.89090 1.89041 1.89285 -0.03490 3.11031 -3.14156 -1.02255 1.02332 -1.01859 1.15790 -3.06018 2.24336 -1.86334 0.20176 0.56565 -1.56894 2.69731 -2.70102 1.44758 -0.56936 3.10096 -0.03690 0.08479 -3.05306 0.90491 -1.26168 2.90912 -1.30614 2.81045 0.69806 2.94681 0.78022 -1.33217 -0.45262 2.69794 1.73641 -1.39621 -2.47501 0.67555 -1.52010 1.58363 2.57971 -0.59975 0.49966 -2.67980 -1.12437 0.98746 3.06504 1.01640 3.12824 -1.07737 3.12883 -1.04252 1.03506 0.00860 -3.14146 3.14130 -0.00875 3.13433 -0.00180 0.00154 -3.13459 -0.03248 3.11747 2.11390 -1.01934 -2.14242 1.00753 0.01081 -3.13481 -3.13891 -0.00134 3.09994 -0.04127 -0.00517 3.13681 -3.09713 0.06049 0.00688 -3.11867 0.00383 -3.14054 3.13991 -0.00446 -0.00543 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-0.00002 0.00002 -0.00003 0.00005 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00002 -0.00004 -0.00004 -0.00004 0.00003 0.00002 0.00007 0.00003 0.00002 0.00001 -0.00002 -0.00002 -0.00003 0.00009 -0.00001 -0.00002 -0.00004 0.00000 -0.00102 -0.00110 -0.00106 -0.00029 -0.00038 -0.00034 0.00254 0.00283 0.00270 0.00178 0.00207 0.00194 -0.00025 -0.00036 0.00055 0.00044 -0.00084 -0.00077 -0.00077 -0.00092 -0.00086 -0.00085 -0.00092 -0.00085 -0.00085 0.00098 0.00116 0.00111 0.00129 0.00102 0.00120 -0.00111 -0.00116 -0.00131 -0.00136 -0.00115 -0.00120 -0.00065 -0.00052 -0.00061 -0.00072 -0.00059 -0.00068 -0.00072 -0.00059 -0.00068 0.00065 0.00030 0.00047 0.00012 -0.00022 -0.00014 -0.00004 0.00004 -0.00241 -0.00207 -0.00274 -0.00240 -0.00254 -0.00220 -0.00012 -0.00015 -0.00045 -0.00048 -0.00010 -0.00010 -0.00005 -0.00005 0.00012 0.00008 0.00007 0.00003 -0.00005 0.00001 -0.00013 -0.00007 0.00003 -0.00002 0.00006 0.00001 0.00000 -0.00003 -0.00001 -0.00003 -0.00003 -0.00004 0.00001 0.00000 0.00005 0.00010 -0.00001 0.00005 0.00004 0.00008 0.00007 0.00010 -0.00003 -0.00006 -0.00002 -0.00005 -0.00010 -0.00009 -0.00010 -0.00003 -0.00002 -0.00004 -0.00016 -0.00015 -0.00017 2.66845 2.81522 2.38387 2.80251 2.78541 2.60925 2.95474 2.88665 2.90203 2.09531 2.92197 2.08432 2.68038 2.68011 2.88117 2.10158 2.08447 2.67965 2.68132 2.67843 2.08755 2.08641 2.08860 2.66276 2.07310 2.66296 2.07446 2.66831 2.07497 2.67033 2.07012 2.67619 2.07026 2.07045 2.67236 2.07116 2.67112 2.07142 2.07086 2.88351 2.08814 2.08821 2.08895 2.08573 2.08570 1.99870 2.06675 2.07239 2.13734 1.92853 1.93893 1.85465 1.97811 1.88598 1.87170 1.90020 1.94645 1.84458 1.96321 1.90266 1.90258 2.11043 2.09437 2.07835 1.97118 1.92444 1.88505 1.90337 1.92357 1.85252 2.13314 2.08640 2.06361 2.08238 2.13170 2.06850 1.95389 1.92278 1.92216 1.89614 1.88207 1.88499 2.11606 2.07458 2.09253 2.11176 2.08200 2.08942 2.14773 1.94012 2.19533 2.11162 2.08435 2.08722 2.10614 2.08725 2.08968 2.08658 2.09794 2.09866 2.08718 2.09648 2.09953 2.09485 2.09301 2.09532 2.10035 2.08961 2.09322 2.08489 2.09864 2.09966 1.86090 1.89575 1.89541 1.96266 1.96223 1.88497 1.91535 1.93641 1.93676 1.89088 1.89039 1.89282 -0.03481 3.11030 -3.14158 -1.02258 1.02332 -1.01960 1.15680 -3.06125 2.24306 -1.86372 0.20142 0.56819 -1.56610 2.70002 -2.69924 1.44965 -0.56742 3.10070 -0.03725 0.08534 -3.05261 0.90407 -1.26245 2.90835 -1.30707 2.80959 0.69721 2.94589 0.77936 -1.33302 -0.45164 2.69910 1.73752 -1.39492 -2.47399 0.67675 -1.52120 1.58247 2.57840 -0.60111 0.49851 -2.68100 -1.12502 0.98694 3.06443 1.01568 3.12765 -1.07805 3.12811 -1.04311 1.03438 0.00924 -3.14116 -3.14142 -0.00863 3.13412 -0.00194 0.00150 -3.13455 -0.03489 3.11540 2.11116 -1.02173 -2.14496 1.00533 0.01069 -3.13496 -3.13936 -0.00182 3.09984 -0.04137 -0.00522 3.13676 -3.09702 0.06058 0.00695 -3.11864 0.00378 -3.14053 3.13978 -0.00453 -0.00539 3.13671 3.14027 -0.00081 0.00015 3.14030 3.14135 -0.00168 -0.00364 3.14079 3.12192 -0.01683 -0.00185 3.13923 -3.14073 0.00035 0.00327 3.14107 -3.13688 0.00092 -0.00154 -3.13934 3.13720 -0.00059 -3.13919 -1.05018 1.05536 1.06812 -3.12606 -1.02051 -1.06398 1.02503 3.13057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000007 0.008719 0.001685 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.321556e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 9 9 10 10 10 11 11 12 12 14 14 15 15 16 16 17 18 18 19 19 20 21 21 21 22 22 22 13 21 13 5 7 13 5 6 9 23 10 24 8 11 8 25 26 12 14 15 27 28 29 16 30 17 31 18 32 19 33 17 34 35 20 36 20 37 38 22 39 40 41 42 43 1.4121 1.4897 1.2615 1.483 1.474 1.3808 1.5636 1.5275 1.5357 1.1088 1.5463 1.103 1.4184 1.4182 1.5247 1.1121 1.1031 1.418 1.4189 1.4173 1.1047 1.1041 1.1052 1.4091 1.097 1.4092 1.0978 1.412 1.098 1.4131 1.0955 1.4162 1.0955 1.0956 1.4142 1.096 1.4135 1.0962 1.0959 1.5259 1.105 1.105 1.1054 1.1037 1.1037 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 13 5 5 7 5 5 5 6 6 9 3 3 3 4 4 10 4 4 8 3 3 3 8 8 25 6 6 7 4 4 14 5 5 5 27 27 28 6 6 16 8 8 17 1 1 2 9 9 18 9 9 19 11 11 17 12 12 16 14 14 20 15 15 20 18 18 19 1 1 1 22 22 39 21 21 21 41 41 42 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 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 21 21 21 22 22 22 22 22 22 21 7 13 13 6 9 23 9 23 23 4 10 24 10 24 24 8 11 11 8 25 26 25 26 26 7 12 12 14 15 15 27 28 29 28 29 29 16 30 30 17 31 31 2 3 3 18 32 32 19 33 33 17 34 34 16 35 35 20 36 36 20 37 37 19 38 38 22 39 40 39 40 40 41 42 43 42 43 43 114.5198 118.4382 118.7361 122.4462 110.4875 111.0909 106.2665 113.3396 108.0654 107.2403 108.8741 111.5246 105.6833 112.4864 109.0132 109.0092 120.9074 120.0092 119.0815 112.9474 110.2706 108.0009 109.0593 110.204 106.134 122.2243 119.5415 118.2324 119.3068 122.1431 118.5155 111.9443 110.1616 110.1375 108.6408 107.8362 108.0056 121.2412 118.8648 119.8932 120.9947 119.2908 119.7141 123.0573 111.1579 125.7844 120.9874 119.4239 119.5887 120.6738 119.5895 119.7304 119.5514 120.2026 120.2458 119.5869 120.1182 120.295 120.0258 119.9214 120.0528 120.3409 119.7243 119.9345 119.4554 120.2418 120.3025 106.6241 108.621 108.6012 112.4506 112.4262 107.9965 109.7394 110.9468 110.9675 108.3404 108.3126 108.4521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 21 21 13 13 13 7 7 7 13 13 13 5 5 5 13 13 13 5 5 7 7 6 6 6 9 9 9 23 23 23 5 5 9 9 23 23 5 5 6 6 23 23 3 3 3 4 4 4 24 24 24 4 4 11 11 4 4 8 8 3 3 25 25 26 26 6 6 7 7 4 4 15 15 4 4 14 14 6 6 30 30 8 8 31 31 9 9 32 32 9 9 33 33 11 11 34 34 14 14 36 36 15 15 37 37 1 1 1 39 39 39 40 40 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 13 13 21 21 21 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 8 8 8 8 8 8 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 2 3 22 39 40 4 10 24 4 10 24 8 25 26 8 25 26 1 2 1 2 3 10 24 3 10 24 3 10 24 8 11 8 11 8 11 14 15 14 15 14 15 27 28 29 27 28 29 27 28 29 7 12 7 12 16 30 16 30 6 12 6 12 6 12 17 31 17 31 18 32 18 32 19 33 19 33 17 34 17 34 16 35 16 35 20 36 20 36 20 37 20 37 12 35 12 35 19 38 19 38 18 38 18 38 41 42 43 41 42 43 41 42 -1.9997 178.2079 -179.998 -58.5877 58.6317 -58.3608 66.343 -175.3357 128.5348 -106.7614 11.56 32.4092 -89.8935 154.5446 -154.7571 82.9402 -32.6217 177.6716 -2.1139 4.8583 -174.9272 51.8476 -72.289 166.6802 -74.8365 161.0269 39.9961 168.8397 44.7032 -76.3277 -25.9334 154.5805 99.4891 -79.9971 -141.8076 38.7062 -87.0951 90.7354 147.8064 -34.3631 28.6282 -153.5412 -64.4217 56.5775 175.614 58.2356 179.2348 -61.7288 179.2687 -59.7321 59.3044 0.4925 -179.9924 -180.0167 -0.5016 179.584 -0.1033 0.0885 -179.5989 -1.861 178.6178 121.1176 -58.4036 -122.7518 57.727 0.6194 -179.6114 -179.8462 -0.077 177.6134 -2.3645 -0.2962 179.7259 -177.4527 3.4661 0.3943 -178.6868 0.2193 -179.9395 179.9034 -0.2554 -0.311 179.7214 179.9207 -0.0468 0.0088 179.9278 179.9866 -0.0943 -0.2071 179.9561 178.8727 -0.964 -0.1088 179.8587 -179.9499 0.0176 0.1849 179.9656 -179.734 0.0466 -0.0869 -179.8674 179.7495 -0.0311 -179.8568 -60.1658 60.4738 61.2005 -179.1085 -58.4689 -60.9523 58.7387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:22,10,21,20,18,19,17,16,14,15,12,11,7,5,9,8,6,4,13,3,2,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3,21.1/rA:43OO1NCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s6s7;s4;s5;s6;s8;s1s2s3;s9;s9;s11;s12s16;s14;s15;s18s19;s1;s21;s4;s5;s7;s7;s10;s10;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286716 0.000000 2.306561 2.330375 0.000000 4.747683 4.116956 2.497875 0.000000 3.671960 2.844572 1.471386 1.549071 0.000000 4.955501 5.004239 2.880044 1.516756 2.547838 0.000000 2.703448 3.656654 1.468607 2.978951 2.517760 2.545642 0.000000 4.157000 4.820417 2.512261 2.540792 2.880831 1.404489 1.505975 0.000000 5.115330 4.258821 3.210757 1.526708 2.538003 2.536325 3.857046 3.506114 0.000000 4.398558 3.676288 2.467421 2.559816 1.535492 3.240123 3.152463 3.473602 3.857011 0.000000 6.317429 6.370038 4.284433 2.527190 3.827761 1.404739 3.823738 2.426178 3.231104 4.337829 0.000000 5.050419 6.083431 3.797680 3.822639 4.267915 2.423535 2.503523 1.403477 4.698530 4.676330 2.782824 0.000000 1.370539 1.229520 1.403174 3.691601 2.485315 4.242251 2.510293 3.801251 4.055329 3.358911 5.638971 4.977566 0.000000 6.129633 4.827291 4.288541 2.521819 3.352745 3.735329 5.139967 4.831181 1.389587 4.483735 4.203295 6.024596 4.942587 0.000000 4.897177 4.472272 3.441989 2.521663 3.352389 2.930931 3.833294 3.529325 1.389629 4.806144 3.580255 4.531036 4.117875 2.415953 0.000000 6.928775 7.363223 5.138765 3.814955 4.953052 2.431497 4.311151 2.805793 4.497069 5.347268 1.394066 2.411925 6.481959 5.533917 4.569768 0.000000 6.388111 7.241069 4.943613 4.320365 5.129532 2.803769 3.795881 2.431733 5.103286 5.487535 2.411247 1.394478 6.205276 6.319810 4.974285 1.391304 0.000000 6.846690 5.511877 5.301073 3.805331 4.574444 4.870225 6.155865 5.887629 2.406837 5.805249 5.230821 7.007501 5.744181 1.394854 2.789738 6.464854 7.257457 0.000000 5.769611 5.203854 4.643059 3.805277 4.574252 4.284546 5.115730 4.876571 2.406871 6.057797 4.744727 5.774142 5.052162 2.789652 1.394958 5.661579 6.121695 2.415873 0.000000 6.688430 5.680656 5.448367 4.305935 5.076154 5.091306 6.145750 5.906292 2.779227 6.480584 5.457450 6.901238 5.791663 2.416017 2.416011 6.519862 7.172009 1.394924 1.394725 0.000000 1.432166 2.683959 3.620816 6.009219 4.855731 6.344808 4.134156 5.582117 6.210342 5.536389 7.709400 6.437117 2.378495 7.079650 5.931734 8.338689 7.780578 7.639305 6.589720 7.416901 0.000000 2.398951 4.174496 4.696908 7.119532 6.065734 7.196387 4.798489 6.214449 7.365835 6.676281 8.497881 6.793706 3.671334 8.352683 6.921872 8.919437 8.156621 8.889255 7.560793 8.527466 1.513796 0.000000 5.688853 4.845299 3.397829 1.100605 2.147745 2.107373 3.882974 3.311000 2.121955 2.604549 2.651402 4.464132 4.560682 2.584811 3.353425 4.003504 4.740698 3.959786 4.499372 4.739397 6.925870 8.082774 0.000000 3.892519 2.392689 2.094450 2.165981 1.097731 3.465918 3.421911 3.904609 2.603871 2.114117 4.664121 5.305595 2.541588 3.026875 3.498238 5.882170 6.147833 4.130675 4.487609 4.748824 4.839768 6.206053 2.586326 0.000000 2.908490 4.028311 2.068607 3.689183 2.995175 3.229407 1.096740 2.135971 4.776098 3.104345 4.419869 2.807542 2.900088 5.991628 4.894937 4.776643 4.121549 7.092056 6.193501 7.178237 4.260112 4.793950 4.420376 3.916065 0.000000 2.384677 3.861895 2.094200 3.768484 3.382166 3.271815 1.095939 2.129689 4.330254 4.184819 4.445223 2.747601 2.659993 5.651396 3.951692 4.766853 4.076649 6.487371 5.075903 6.244910 3.723359 4.152704 4.769581 4.133273 1.774059 0.000000 4.659844 4.438175 2.780021 2.847611 2.196212 2.991056 2.921150 3.023972 4.319991 1.094755 3.967940 4.009036 3.859725 5.121748 5.152480 4.761245 4.777722 6.470396 6.494828 7.059863 5.906412 6.861720 2.892627 3.053343 2.653041 4.007817 0.000000 4.121838 3.347565 2.700071 3.510965 2.177099 4.197444 3.508369 4.191150 4.664058 1.095576 5.371336 5.355805 3.167932 5.240288 5.521635 6.317588 6.310473 6.485785 6.715227 7.133222 5.077192 6.226780 3.645202 2.452094 3.253546 4.437967 1.765375 0.000000 5.407153 4.375838 3.419025 2.808786 2.178249 3.679751 4.149632 4.232692 4.021045 1.095006 4.542707 5.407402 4.268494 4.344698 5.183774 5.652562 6.020482 5.695005 6.358367 6.573433 6.486482 7.694536 2.416326 2.442693 4.155801 5.190171 1.771438 1.770871 0.000000 7.063916 6.809615 4.921444 2.731544 4.193657 2.167181 4.708805 3.415258 3.192259 4.685517 1.087450 3.870190 6.237540 3.834698 3.753770 2.144694 3.390580 4.815496 4.751316 5.208079 8.418206 9.315841 2.505050 4.859204 5.327230 5.368191 4.462949 5.768347 4.648282 0.000000 4.922941 6.324998 4.148215 4.702357 4.891735 3.412211 2.699716 2.164522 5.560438 5.232749 3.870188 1.087441 5.137340 6.920119 5.275456 3.391541 2.145720 7.869179 6.470531 7.675495 6.228735 6.352646 5.408262 5.915949 2.759582 2.657597 4.527056 5.741703 6.076582 4.957491 0.000000 6.598295 5.107213 4.631427 2.733278 3.427529 4.067199 5.553277 5.243699 2.160458 4.235816 4.482356 6.465497 5.317948 1.086396 3.404818 5.865702 6.727669 2.147355 3.875995 3.396075 7.550765 8.887245 2.381320 3.023258 6.267848 6.218141 4.934235 4.989559 3.843458 3.991611 7.389632 0.000000 4.390986 4.492722 3.139173 2.758228 3.445366 2.672375 3.166884 2.868761 2.174472 4.847306 3.412631 3.722068 3.868718 3.412801 1.084821 4.154391 4.285754 3.873924 2.130086 3.384089 5.503863 6.316135 3.742066 3.836542 4.258838 3.098371 5.016138 5.522508 5.411102 3.880100 4.357709 4.321975 0.000000 8.007758 8.391669 6.197165 4.679898 5.918764 3.414261 5.397137 3.891820 5.243833 6.261945 2.153467 3.397022 7.543424 6.135174 5.324360 1.086030 2.151564 6.981626 6.281083 7.046170 9.413175 9.981435 4.711756 6.804481 5.840771 5.830068 5.668519 7.265293 6.450003 2.465875 4.287134 6.424788 4.996405 0.000000 7.162053 8.200147 5.907539 5.406388 6.180822 3.889789 4.656733 3.413953 6.153966 6.474425 3.396357 2.153632 7.116798 7.365047 5.935685 2.151483 1.086026 8.254048 7.008484 8.097286 8.519280 8.741783 5.804099 7.210866 4.870917 4.807665 5.692934 7.254098 7.018077 4.286049 2.466986 7.786109 5.190690 2.479398 0.000000 7.745558 6.214841 6.215788 4.674712 5.376302 5.815600 7.150899 6.893573 3.392113 6.483545 6.102326 8.027616 6.591187 2.154218 3.875888 7.358816 8.231574 1.086150 3.400108 2.154146 8.460572 9.763660 4.649488 4.811160 8.047271 7.523227 7.213795 7.125905 6.229520 5.562990 8.911190 2.470449 4.960015 7.803952 9.227868 0.000000 5.983503 5.720974 5.194877 4.674756 5.375307 4.928628 5.502441 5.307303 3.392240 6.881679 5.350617 6.034269 5.489600 3.875809 2.154424 6.070210 6.383485 3.400039 1.086163 2.153803 6.707287 7.511851 5.453466 5.348538 6.596831 5.249951 7.252496 7.493456 7.281684 5.465611 6.613845 4.962144 2.445416 6.663602 7.166755 4.296900 0.000000 7.495321 6.479190 6.438078 5.391929 6.124789 6.143013 7.135208 6.921767 3.865221 7.535877 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3.552253 1.417347 4.884128 3.709226 4.577454 3.892981 2.437700 0.000000 6.882126 7.376396 5.152064 3.856659 4.964795 2.463707 4.362444 2.838684 4.585594 5.252787 1.409093 2.441733 6.456047 5.697102 4.699242 0.000000 6.361925 7.277306 4.960362 4.370573 5.143637 2.843183 3.836231 2.460605 5.169320 5.384438 2.441210 1.409190 6.200814 6.451098 5.071176 1.416177 0.000000 6.410603 5.165137 5.184853 3.859280 4.593443 4.974514 6.122097 5.938712 2.463752 5.904994 5.443465 7.105974 5.406641 1.411998 2.822744 6.694071 7.439141 0.000000 5.292234 4.976958 4.560314 3.880668 4.642801 4.388846 5.078585 4.921164 2.459519 6.146590 4.939504 5.854993 4.760053 2.815814 1.413101 5.866844 6.277942 2.442078 0.000000 6.191101 5.364470 5.345877 4.384914 5.128033 5.215333 6.111128 5.967766 2.850177 6.585809 5.692903 7.009264 5.453969 2.447856 2.452089 6.772297 7.369319 1.414175 1.413485 0.000000 1.489696 2.735020 3.657606 5.926852 4.903741 6.296962 4.173640 5.585420 5.883681 5.763338 7.659845 6.475804 2.441118 6.661510 5.510974 8.328701 7.805360 7.060155 5.981552 6.749068 0.000000 2.418314 4.230951 4.716202 7.017265 6.104837 7.119657 4.811927 6.188317 6.996484 6.898143 8.412199 6.800559 3.722444 7.904212 6.420526 8.869810 8.142844 8.260513 6.848836 7.774553 1.525908 0.000000 5.643260 4.768847 3.401982 1.108787 2.155318 2.147817 3.957216 3.371694 2.144117 2.662958 2.694206 4.540076 4.485707 2.626810 3.419555 4.068336 4.825465 4.023598 4.580471 4.826838 6.883366 8.035150 0.000000 3.852983 2.316169 2.073668 2.187473 1.102983 3.475404 3.422996 3.906505 2.641868 2.172229 4.692703 5.318277 2.460116 3.022306 3.591189 5.920355 6.181150 4.135397 4.566006 4.796816 4.806346 6.170359 2.585372 0.000000 3.024626 4.123080 2.131966 3.780652 3.060313 3.292406 1.112100 2.160722 4.790825 3.131205 4.479919 2.799293 2.984574 6.025202 4.903180 4.827171 4.138267 7.106711 6.181007 7.177423 4.437479 4.957444 4.565598 3.954281 0.000000 2.274859 3.884164 2.096291 3.791628 3.409912 3.307819 1.103095 2.168663 4.256498 4.182531 4.496440 2.808779 2.632617 5.577026 3.872933 4.841178 4.149320 6.392293 4.970861 6.139858 3.678487 4.059833 4.825277 4.133510 1.770700 0.000000 4.848120 4.576018 2.828164 2.849094 2.210880 2.874071 2.902652 2.896479 4.331005 1.104687 3.816685 3.842870 3.976273 5.191533 5.174285 4.585806 4.595981 6.547181 6.532609 7.128435 6.181779 7.137018 2.954206 3.106306 2.704285 4.001636 0.000000 4.348845 3.525767 2.740019 3.539845 2.187882 4.135808 3.461334 4.098444 4.717358 1.104086 5.295863 5.230563 3.317974 5.322501 5.596621 6.217821 6.189171 6.571002 6.793925 7.223059 5.398961 6.542351 3.702751 2.509642 3.224753 4.413011 1.794166 0.000000 5.548365 4.461350 3.455414 2.849279 2.188440 3.633701 4.154150 4.179500 4.123125 1.105244 4.473933 5.327644 4.339855 4.498220 5.307919 5.567420 5.933746 5.862952 6.504988 6.745681 6.692995 7.903866 2.479519 2.507087 4.203973 5.205682 1.786013 1.787450 0.000000 6.964734 6.755499 4.903023 2.735845 4.181975 2.171879 4.745381 3.434604 3.289125 4.613856 1.097044 3.903955 6.152467 4.014107 3.896436 2.174832 3.436716 5.068917 4.975990 5.485316 8.331342 9.194874 2.508924 4.878391 5.394956 5.411291 4.330165 5.705624 4.582063 0.000000 4.922030 6.369491 4.151371 4.737949 4.890163 3.442133 2.703990 2.176915 5.564606 5.125479 3.904684 1.097761 5.147395 6.964592 5.296329 3.436560 2.173583 7.932978 6.514097 7.742964 6.297086 6.397362 5.486869 5.915569 2.705733 2.710140 4.371298 5.598431 5.992693 5.001709 0.000000 6.332015 4.830959 4.532556 2.737364 3.405938 4.116051 5.536064 5.268650 2.179406 4.325034 4.604013 6.526745 5.064469 1.098033 3.433808 6.002618 6.843101 2.174976 3.913838 3.440103 7.216031 8.538183 2.393753 2.981734 6.318374 6.160067 5.017131 5.072006 3.995079 4.130699 7.432188 0.000000 4.125695 4.488471 3.139006 2.797846 3.537846 2.684140 3.158306 2.855891 2.177678 4.899040 3.442059 3.713277 3.760158 3.432694 1.095471 4.181456 4.297411 3.918075 2.175382 3.441571 5.225691 5.936231 3.777713 3.959626 4.264214 3.056905 4.993036 5.584490 5.493690 3.915691 4.339845 4.341976 0.000000 7.964368 8.407810 6.218471 4.728129 5.937025 3.454006 5.457945 3.934207 5.355639 6.171200 2.176902 3.436959 7.522159 6.332902 5.477710 1.095538 2.183747 7.261285 6.527984 7.352462 9.401959 9.928295 4.777229 6.852527 5.900308 5.914566 5.496288 7.168779 6.363675 2.506970 4.344738 6.592785 5.036746 0.000000 7.152922 8.252409 5.934342 5.466211 6.201939 3.938806 4.701979 3.451279 6.230217 6.369877 3.436976 2.176170 7.129461 7.510401 6.039077 2.184357 1.095638 8.453706 7.176151 8.311542 8.565196 8.749413 5.899709 7.250636 4.880491 4.889644 5.511386 7.124415 6.927827 4.346188 2.503102 7.917023 5.207322 2.520707 0.000000 7.306599 5.835957 6.095841 4.726735 5.384659 5.925402 7.118669 6.951582 3.453256 6.587118 6.327443 8.137671 6.244585 2.176896 3.918738 7.607375 8.431326 1.096014 3.437386 2.180267 7.857297 9.114036 4.709695 4.796471 8.065229 7.429195 7.304126 7.213177 6.404324 5.831979 8.985414 2.500884 5.014051 8.110217 9.449495 0.000000 5.486768 5.537909 5.132280 4.758965 5.460582 5.036461 5.467260 5.354972 3.448718 6.970546 5.544394 6.114506 5.225473 3.911952 2.175879 6.276917 6.539285 3.436828 1.096152 2.178489 6.058920 6.716804 5.542550 5.448230 6.570916 5.144215 7.282247 7.572942 7.427197 5.689020 6.654291 5.009980 2.499920 6.913797 7.333572 4.345606 0.000000 6.960334 6.146231 6.336971 5.480678 6.182417 6.281744 7.100388 6.994330 3.946036 7.648192 6.705547 7.985733 6.315960 3.442185 3.445850 7.728537 8.320351 2.182166 2.182194 1.095860 7.353671 8.317629 5.900399 5.787989 8.174264 7.038837 8.213733 8.246479 7.796966 6.466777 8.684154 4.345932 4.346810 8.254177 9.221263 2.514986 2.513411 0.000000 2.119313 2.681575 3.956007 5.938772 5.058618 6.462401 4.660808 5.937202 5.618319 6.123219 7.789018 6.912968 2.691200 6.243853 5.159977 8.552184 8.163592 6.442220 5.392688 6.044924 1.105011 2.199382 6.887318 4.792865 5.130104 4.165707 6.650534 5.862104 6.959781 8.360078 6.856882 6.868747 5.033011 9.594191 8.971110 7.184519 5.432825 6.540489 0.000000 2.119086 2.657229 3.974055 6.283800 5.056362 6.783003 4.649749 6.121523 6.368232 5.706612 8.186580 7.077865 2.691234 7.032229 6.208082 8.921736 8.429559 7.499562 6.728514 7.359603 1.105049 2.199109 7.139582 4.846477 4.736118 4.359710 6.213001 5.152071 6.586184 8.821843 6.908900 7.445001 6.017059 10.007543 9.216565 8.212348 6.922936 7.982592 1.787938 0.000000 3.390911 4.861572 5.689711 7.970017 7.020851 8.161124 5.892194 7.273934 7.855880 7.819441 9.461889 7.901751 4.577626 8.659669 7.261799 9.949240 9.237034 8.903618 7.545542 8.380183 2.165590 1.105435 8.971138 6.970661 6.028223 5.155603 8.127567 7.395721 8.791286 10.212710 7.490515 9.294175 6.852870 11.003729 9.836349 9.692022 7.361116 8.821643 2.547540 2.545618 0.000000 2.672636 4.654420 4.835966 7.236863 6.248913 7.201587 4.720547 6.132066 7.436399 6.825326 8.484644 6.615489 4.007025 8.433108 6.952424 8.839161 7.993189 8.936107 7.549566 8.532150 2.179630 1.103722 8.228589 6.444287 4.624845 4.019663 6.942229 6.395618 7.876532 9.339544 6.082084 8.999317 6.373279 9.904476 8.529268 9.819531 7.467036 9.156693 3.114134 2.549187 1.791095 0.000000 2.675509 4.669589 4.824296 6.942145 6.253650 6.903849 4.735505 5.951999 6.806974 7.180812 8.105096 6.443008 4.009286 7.789030 6.036272 8.469698 7.716242 8.069535 6.387941 7.427731 2.179880 1.103708 8.013487 6.406268 5.032147 3.812413 7.340436 6.983779 8.194809 8.907735 6.027469 8.530182 5.455672 9.490249 8.267571 8.977661 6.110682 7.930130 2.548179 3.114154 1.790770 1.790954 0.000000 0.3106980 0.2451931 0.1792257 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= 254 255 255 255 255 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15225 NPrTT= 77553 LenC2= 13679 LenP2D= 43423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.30D-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= 255 255 255 256 256 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -940.165513751571 -940.186319971648 -0.020806220077 -940.442568057685 -0.256248086037 -940.350097702993 0.092470354693 -940.566043746825 -0.215946043832 -940.586360897042 -0.020317150218 -940.587395176133 -0.001034279091 -940.587581314199 -0.000186138065 -940.587605546848 -0.000024232649 -940.587611012043 -0.000005465195 -940.587733849617 -0.000122837575 -940.587734196460 -0.000000346842 -940.587734156208 0.000000040251 -940.587734361675 -0.000000205466 -940.587734378090 -0.000000016415 -940.587734379137 -0.000000001046 -940.587734379252 -0.000000000116 -940.587734379246 0.000000000006 -940.587734379 18 9.369471466073e+02 -5.777454471937e+03 2.106364349032e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845659. IVT= 228236 IEndB= 228236 NGot= 4160749568 MDV= 3566999502 LenX= 3566999502 LenY= 3566930417 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.03121243e-02 7.96886071e-01 2.83632157e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010088893 0.030400834 0.013160390 0.008042784 -0.039839282 -0.022079976 0.005244986 -0.010801291 0.012234680 -0.001690377 -0.001057139 -0.000721798 0.002352977 -0.002070903 -0.009298045 0.002521231 -0.006759639 -0.003720001 0.008264501 -0.002311856 -0.003010045 0.001069867 -0.004444525 -0.002789091 0.006467124 0.028259340 -0.011521604 0.000817031 0.004985091 -0.001882865 -0.003400476 -0.001822790 -0.002509811 0.005432180 0.003647434 0.002370644 -0.035819142 0.026497108 -0.001080661 -0.004602008 -0.008868541 -0.006938751 0.004514754 -0.002429346 0.015958544 -0.014228889 -0.001171322 -0.001765243 0.004099817 0.011408243 0.007071464 -0.004306600 -0.009738849 -0.005802428 0.002390785 -0.001046995 0.010045269 -0.003547008 -0.011014862 0.007558545 0.022034436 -0.011970160 0.005375194 -0.005045479 0.008746775 0.002538142 -0.000479988 -0.001698359 -0.006138522 0.002630343 -0.004786786 0.005409710 0.004729910 0.011673678 0.000748244 0.004980220 0.000479239 0.002928702 -0.002666890 0.006933758 0.001081148 0.005487205 -0.001892777 -0.001610671 -0.004225869 -0.001983423 -0.004671635 -0.003271107 -0.005029607 -0.002950429 0.006065388 0.002787692 0.002216780 -0.000929800 0.001987961 -0.007077683 0.001339933 0.008249542 -0.000980355 -0.006334100 0.002024300 0.000570548 -0.000894752 0.005755188 0.003311700 -0.002827957 -0.005516591 -0.002795986 0.001107708 -0.000234735 0.006688869 -0.001912614 -0.005599394 0.003685033 -0.001120033 -0.007975691 -0.001288237 0.001262139 -0.004896983 -0.006384617 0.005321779 -0.003842054 0.000442499 0.002991595 0.005312018 -0.002923366 -0.001776711 -0.000344301 0.006545719 0.039839282 0.008874887 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -940.602133163060 -940.602146119282 -0.000012956222 -940.602145970001 0.000000149282 -940.602146172075 -0.000000202075 -940.602146185343 -0.000000013268 -940.602146187401 -0.000000002057 -940.602146187538 -0.000000000137 -940.602146187579 -0.000000000040 -940.602146188 8 9.357964382894e+02 -5.767465925178e+03 2.102148163183e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845659. IVT= 228236 IEndB= 228236 NGot= 4160749568 MDV= 3566999502 LenX= 3566999502 LenY= 3566930417 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 -18.788950 -18.730565 -14.028108 -10.028821 -9.947577 -9.940015 -9.939042 -9.919778 -9.916378 -9.916271 -9.910945 -9.908734 -9.908046 -9.907159 -9.905510 -9.901307 -9.900428 -9.900075 -9.899922 -9.897141 -9.891036 -9.887414 -0.993527 -0.911019 -0.865232 -0.786496 -0.771854 -0.733065 -0.704964 -0.694872 -0.676621 -0.671417 -0.667522 -0.630947 -0.610203 -0.585385 -0.553552 -0.550717 -0.537823 -0.531596 -0.516523 -0.479801 -0.475180 -0.463175 -0.453834 -0.436569 -0.421664 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29.116176 29.117590 22.045804 15.958323 15.959940 15.958604 15.956824 15.953751 15.954980 15.954394 15.954767 15.955513 15.954627 15.955703 15.954341 15.955734 15.955508 15.956322 15.954758 15.954250 15.956617 15.956167 2.397425 2.731657 1.939848 1.525373 1.485183 1.483301 1.585618 1.533488 1.564731 1.598914 1.614952 1.622174 1.560097 1.539891 1.406267 1.504708 1.455931 1.556658 1.531983 1.628214 1.344392 1.097500 1.141979 1.150437 1.165911 1.235990 1.365610 1.439942 1.289901 1.369619 1.206372 1.774869 1.263549 1.204283 1.359994 1.318439 1.383721 1.432146 1.285378 1.207867 1.354797 1.248553 1.127551 1.116929 1.202710 1.404112 1.756364 1.387734 1.617648 1.508347 2.242996 1.227477 1.236909 1.207430 2.382640 1.261162 1.869855 1.351246 1.443955 1.398935 1.457134 2.367506 2.093674 1.504515 1.256597 1.483492 1.219427 1.238597 1.315441 1.582451 1.183573 1.293718 1.137530 1.259202 1.180775 1.264320 1.360610 1.302497 1.402577 1.339972 1.238188 1.251131 1.240260 1.104343 1.266230 1.276483 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2.740393 2.813483 2.671956 2.748095 2.692014 2.654742 2.844425 2.842584 2.832819 2.902821 3.074557 2.826539 3.305238 2.835583 2.951835 3.008324 2.988131 3.071334 3.784847 5.103249 5.370776 57.409104 57.404817 57.396228 57.405432 57.413547 57.409634 57.407376 57.403709 57.403943 57.381903 57.401702 57.387825 57.395934 57.400133 57.399354 57.401082 57.389425 57.384769 57.387132 80.072006 105.848051 105.841534 9.357964382894D+02 PT4594.300S Mon May 8 10:02:13 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 31 32 33 34 35 36 37 38 39 40 41 42 43 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.276305 -0.272494 -0.189112 -0.368540 -0.137435 0.315482 -0.519811 0.228366 0.505995 -0.730277 -0.418464 -0.378719 0.279942 -0.467042 -0.372698 -0.249713 -0.252428 -0.235157 -0.247847 -0.249254 -0.212245 -0.685375 0.209645 0.286573 0.243271 0.261012 0.233232 0.236843 0.219547 0.249451 0.239697 0.239310 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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 -18.78895 -18.73056 -14.02811 -10.02882 -9.94758 -9.94001 -9.93904 -9.91978 -9.91638 -9.91627 -9.91094 -9.90873 -9.90805 -9.90716 -9.90551 -9.90131 -9.90043 -9.90007 -9.89992 -9.89714 -9.89104 -9.88741 -0.99353 -0.91102 -0.86523 -0.78650 -0.77185 -0.73307 -0.70496 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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 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 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 O 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 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13238 0.85933 0.94618 0.90341 1.05432 1.19231 1.17409 0.26690 0.40958 0.37922 1.13251 0.85920 0.97042 0.85911 1.22420 1.04000 1.12194 0.42904 0.27500 0.38648 1.15913 0.83113 0.81273 0.70244 1.01591 0.99685 1.08341 0.18385 0.12481 0.26772 1.17427 0.81388 0.71378 0.73684 0.88586 0.86685 0.89360 0.13196 0.03033 0.13157 1.17437 0.81401 0.72961 0.60546 0.81505 0.95244 0.81583 0.03086 0.16891 0.02968 1.17436 0.81379 0.74800 0.44824 0.91924 0.87009 0.80113 -0.17291 -0.07950 0.14096 1.17424 0.81415 0.72673 0.68670 0.91545 0.81415 0.93294 0.14318 0.11054 0.20588 1.17436 0.81383 0.74962 0.43665 0.89305 0.89191 0.80953 -0.07266 -0.07527 0.15260 1.17442 0.81385 0.75459 0.41642 0.78189 0.88564 0.90585 0.15248 -0.12268 -0.24710 1.17423 0.81430 0.72463 0.69967 0.92749 0.90655 0.87966 0.23971 0.19273 0.16021 1.17438 0.81399 0.75209 0.55446 0.92631 0.88963 0.79980 0.14357 0.13986 0.22311 1.17436 0.81403 0.74869 0.56121 0.93046 0.88574 0.80449 0.10012 0.12209 0.22491 1.17448 0.81429 0.79681 0.13619 0.82918 0.84968 0.80026 0.08453 0.08471 0.12343 1.17438 0.81403 0.75078 0.55518 0.78569 0.90456 0.92398 0.24017 0.07349 0.21851 1.17438 0.81397 0.75232 0.55969 0.77603 0.92800 0.91037 0.23938 0.13486 0.07520 1.17441 0.81414 0.75369 0.53506 0.93423 0.87958 0.79366 0.12303 0.05598 0.18350 1.17441 0.81414 0.75379 0.54072 0.91221 0.89533 0.79813 -0.01644 0.16092 0.21669 1.17442 0.81414 0.75508 0.52436 0.77565 0.91863 0.90977 0.23315 0.13127 -0.00850 1.17441 0.81412 0.75495 0.52667 0.77193 0.90265 0.92976 0.22428 -0.01904 0.15753 1.17442 0.81417 0.75471 0.53775 0.77523 0.91688 0.91091 0.21331 0.10837 0.03852 1.17444 0.81423 0.75042 0.59344 0.76018 0.87209 0.94050 0.06473 0.11294 0.12295 1.17422 0.81436 0.72607 0.68119 0.90844 0.91258 0.89758 0.19125 0.19587 0.17575 0.51304 0.27089 0.51121 0.20533 0.51137 0.25220 0.50759 0.22142 0.51111 0.25528 0.50934 0.25658 0.50988 0.27226 0.51609 0.24146 0.51623 0.25124 0.51696 0.25641 0.51630 0.24458 0.51601 0.25565 0.51605 0.25615 0.51642 0.26054 0.51646 0.26133 0.51613 0.25797 0.51338 0.25997 0.51347 0.26140 0.50757 0.28148 0.50906 0.26460 0.50915 0.26446 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.317716 -0.297908 -0.177974 -0.378935 -0.136237 0.336604 -0.523968 0.226384 0.484650 -0.719198 -0.417183 -0.366102 0.306452 -0.440768 -0.364193 -0.247279 -0.249899 -0.227969 -0.237256 -0.244275 -0.205920 -0.677310 0.216067 0.283458 0.236439 0.270996 0.233611 0.234087 0.217855 0.242445 0.232536 0.226629 0.239122 0.228339 0.227801 0.223043 0.222208 0.225901 0.226651 0.225128 0.210946 0.226345 0.226392 0.00000 -1.23981657e-01 7.87182059e-01 3.31207324e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3151 2.0008 0.8418 2.1935 -121.1097 -125.0181 -124.3836 4.8183 8.9541 -1.3146 2.3941 -1.5143 -0.8798 4.8183 8.9541 -1.3146 18.8639 -6.5397 8.4554 -37.9572 9.5158 18.3974 -11.8450 -13.3794 33.6338 -22.5211 -3965.1783 -3208.5679 -1328.0234 -8.1937 37.8920 221.6070 121.4645 -62.7337 44.2075 -1257.7690 -961.5610 -776.5014 12.5130 -39.3939 77.4206 0 -940.6021462 9.716E-9 1.453E-5 1.7799631,-1.1258597,-0.6541034,3.5822972,6.6571811,-0.9773674 C01 [X(C19H21N1O2)] -0.1239817 0.7871821 0.3312073 @ -0.000032881 0.000048647 0.000015342 -0.000013097 0.000033669 0.000029105 0.000015310 -0.000011923 0.000032084 0.000004367 -0.000009157 0.000012708 -0.000015302 0.000002819 -0.000021695 0.000020096 0.000013664 -0.000005128 -0.000012583 0.000012381 0.000006370 0.000005368 0.000000332 0.000003409 -0.000008652 -0.000025672 -0.000014388 0.000005762 -0.000009850 0.000019857 -0.000010454 -0.000002148 -0.000005504 -0.000003804 0.000002930 0.000003235 0.000009283 -0.000052591 -0.000054229 0.000003624 0.000023169 -0.000002999 -0.000001932 0.000015806 -0.000005702 0.000004618 -0.000002191 -0.000006365 0.000004766 -0.000000308 -0.000007870 0.000000992 -0.000005017 0.000015290 0.000000895 0.000011547 0.000003257 -0.000008690 -0.000002928 -0.000009509 0.000061400 -0.000056512 0.000010745 -0.000006541 -0.000014838 -0.000006742 0.000002171 0.000007260 -0.000002892 -0.000002399 -0.000000178 -0.000000999 -0.000005262 -0.000010074 -0.000012339 -0.000002358 0.000004109 -0.000007785 0.000004977 -0.000003409 -0.000008136 -0.000000911 0.000000071 -0.000003727 0.000006712 -0.000003774 -0.000000624 0.000002484 0.000005105 -0.000001747 -0.000002114 -0.000002415 -0.000002309 0.000001115 -0.000002325 0.000005842 -0.000000129 -0.000006974 0.000002252 0.000004277 0.000003343 -0.000005803 0.000000095 -0.000000934 -0.000006678 -0.000001925 0.000003893 0.000003339 -0.000005715 0.000000209 -0.000001726 -0.000001408 0.000005834 0.000001277 -0.000006957 0.000012621 0.000006315 -0.000008137 0.000008005 0.000010003 -0.000005153 0.000005356 0.000005620 -0.000002533 -0.000000927 0.000006989 0.000000625 0.000003376 0.000001856 274.2087999999998 AuxInfo=1/0/N:22,10,21,20,18,19,17,16,14,15,12,11,7,5,9,8,6,4,13,3,2,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3,21.1/rA:43OO1NCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s6s7;s4;s5;s6;s8;s1s2s3;s9;s9;s11;s12s16;s14;s15;s18s19;s1;s21;s4;s5;s7;s7;s10;s10;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000039056 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C19H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2087999999998 0 1 AuxInfo=1/0/N:22,10,21,20,18,19,17,16,14,15,12,11,7,5,9,8,6,4,13,3,2,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3,21.1/rA:43OO1NCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s6s7;s4;s5;s6;s8;s1s2s3;s9;s9;s11;s12s16;s14;s15;s18s19;s1;s21;s4;s5;s7;s7;s10;s10;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25692.inp" -scrdir="/scratch/" chk=000039056-Freq.chk nprocshared=8 mem=31GB #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 000039056 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000285 0.000061 0.120681 0.026399 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.093240e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1788.9191780475 262 612 262 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:22,10,21,20,18,19,17,16,14,15,12,11,7,5,9,8,6,4,13,3,2,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3,21.1/rA:43OO1NCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s6s7;s4;s5;s6;s8;s1s2s3;s9;s9;s11;s12s16;s14;s15;s18s19;s1;s21;s4;s5;s7;s7;s10;s10;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.351298 0.000000 2.303882 2.352641 0.000000 4.655053 4.050506 2.478739 0.000000 3.691160 2.845222 1.482972 1.563575 0.000000 4.876154 4.974097 2.860333 1.527508 2.539670 0.000000 2.684431 3.687012 1.473999 3.016111 2.540427 2.577365 0.000000 4.108389 4.827512 2.499935 2.563387 2.877325 1.418409 1.524658 0.000000 4.822869 4.077803 3.115952 1.535734 2.555662 2.559397 3.819851 3.498651 0.000000 4.554303 3.789468 2.504563 2.585558 1.546275 3.174711 3.134905 3.394011 3.911169 0.000000 6.241400 6.349075 4.278449 2.551788 3.828042 1.418232 3.863657 2.445156 3.315175 4.257977 0.000000 5.029914 6.118550 3.803600 3.859516 4.271387 2.450714 2.526017 1.418006 4.719568 4.573922 2.806927 0.000000 1.412056 1.261498 1.380765 3.594855 2.464676 4.171960 2.502607 3.765669 3.821873 3.450501 5.579869 4.973439 0.000000 5.794602 4.541502 4.182466 2.550503 3.358067 3.804579 5.114332 4.861965 1.418918 4.575247 4.356518 6.093596 4.657194 0.000000 4.532383 4.330322 3.382140 2.585243 3.427815 3.001564 3.808717 3.552253 1.417347 4.884128 3.709226 4.577454 3.892981 2.437700 0.000000 6.882126 7.376396 5.152064 3.856658 4.964795 2.463707 4.362443 2.838684 4.585593 5.252787 1.409092 2.441734 6.456048 5.697102 4.699242 0.000000 6.361926 7.277306 4.960362 4.370573 5.143636 2.843183 3.836230 2.460605 5.169320 5.384438 2.441210 1.409191 6.200815 6.451098 5.071177 1.416178 0.000000 6.410603 5.165137 5.184854 3.859281 4.593443 4.974515 6.122098 5.938712 2.463753 5.904994 5.443465 7.105975 5.406641 1.411998 2.822744 6.694071 7.439141 0.000000 5.292234 4.976958 4.560314 3.880669 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7.223060 5.398961 6.542350 3.702751 2.509642 3.224753 4.413011 1.794166 0.000000 5.548365 4.461351 3.455415 2.849279 2.188440 3.633701 4.154151 4.179499 4.123125 1.105245 4.473933 5.327645 4.339855 4.498220 5.307919 5.567420 5.933746 5.862953 6.504988 6.745682 6.692996 7.903866 2.479519 2.507087 4.203973 5.205682 1.786013 1.787450 0.000000 6.964733 6.755498 4.903023 2.735844 4.181974 2.171879 4.745380 3.434603 3.289124 4.613856 1.097044 3.903956 6.152466 4.014107 3.896435 2.174831 3.436716 5.068916 4.975989 5.485316 8.331341 9.194873 2.508923 4.878391 5.394955 5.411290 4.330165 5.705623 4.582063 0.000000 4.922029 6.369490 4.151370 4.737948 4.890162 3.442132 2.703989 2.176914 5.564605 5.125479 3.904684 1.097760 5.147395 6.964592 5.296328 3.436560 2.173583 7.932978 6.514096 7.742964 6.297085 6.397362 5.486869 5.915569 2.705732 2.710140 4.371297 5.598430 5.992692 5.001708 0.000000 6.332015 4.830959 4.532556 2.737364 3.405938 4.116052 5.536064 5.268649 2.179406 4.325034 4.604013 6.526745 5.064469 1.098033 3.433808 6.002618 6.843102 2.174976 3.913839 3.440104 7.216031 8.538182 2.393753 2.981734 6.318374 6.160066 5.017130 5.072006 3.995079 4.130699 7.432188 0.000000 4.125695 4.488471 3.139006 2.797846 3.537845 2.684140 3.158306 2.855892 2.177678 4.899040 3.442059 3.713277 3.760158 3.432694 1.095471 4.181456 4.297412 3.918075 2.175381 3.441571 5.225691 5.936231 3.777713 3.959626 4.264214 3.056905 4.993036 5.584490 5.493690 3.915690 4.339845 4.341976 0.000000 7.964368 8.407810 6.218472 4.728129 5.937025 3.454006 5.457944 3.934207 5.355639 6.171200 2.176903 3.436960 7.522159 6.332903 5.477710 1.095538 2.183746 7.261286 6.527984 7.352462 9.401959 9.928295 4.777230 6.852527 5.900308 5.914566 5.496288 7.168779 6.363675 2.506971 4.344738 6.592786 5.036747 0.000000 7.152922 8.252409 5.934342 5.466210 6.201939 3.938806 4.701978 3.451279 6.230217 6.369878 3.436976 2.176170 7.129462 7.510401 6.039078 2.184357 1.095638 8.453707 7.176151 8.311542 8.565195 8.749413 5.899709 7.250636 4.880491 4.889644 5.511385 7.124414 6.927827 4.346188 2.503102 7.917023 5.207323 2.520707 0.000000 7.306599 5.835958 6.095842 4.726736 5.384659 5.925403 7.118670 6.951582 3.453257 6.587118 6.327443 8.137672 6.244585 2.176896 3.918739 7.607375 8.431327 1.096014 3.437387 2.180268 7.857298 9.114037 4.709695 4.796471 8.065229 7.429195 7.304126 7.213177 6.404324 5.831978 8.985414 2.500884 5.014051 8.110218 9.449496 0.000000 5.486767 5.537908 5.132279 4.758965 5.460582 5.036462 5.467260 5.354972 3.448719 6.970546 5.544394 6.114506 5.225473 3.911952 2.175879 6.276917 6.539286 3.436828 1.096151 2.178488 6.058920 6.716803 5.542550 5.448230 6.570916 5.144215 7.282246 7.572941 7.427197 5.689019 6.654290 5.009979 2.499919 6.913798 7.333572 4.345606 0.000000 6.960334 6.146230 6.336971 5.480678 6.182417 6.281744 7.100387 6.994329 3.946036 7.648192 6.705547 7.985733 6.315959 3.442185 3.445850 7.728536 8.320351 2.182166 2.182194 1.095859 7.353671 8.317629 5.900399 5.787989 8.174263 7.038836 8.213732 8.246478 7.796966 6.466776 8.684153 4.345932 4.346809 8.254178 9.221262 2.514986 2.513410 0.000000 2.119313 2.681575 3.956007 5.938773 5.058618 6.462401 4.660808 5.937202 5.618319 6.123219 7.789017 6.912968 2.691200 6.243853 5.159977 8.552184 8.163593 6.442220 5.392689 6.044924 1.105012 2.199381 6.887318 4.792864 5.130104 4.165706 6.650534 5.862103 6.959781 8.360077 6.856881 6.868746 5.033010 9.594191 8.971110 7.184520 5.432824 6.540489 0.000000 2.119086 2.657228 3.974054 6.283800 5.056363 6.783002 4.649749 6.121522 6.368232 5.706611 8.186580 7.077865 2.691233 7.032229 6.208082 8.921736 8.429559 7.499562 6.728514 7.359604 1.105050 2.199109 7.139582 4.846477 4.736118 4.359710 6.213000 5.152070 6.586184 8.821842 6.908899 7.445001 6.017058 10.007543 9.216565 8.212348 6.922936 7.982591 1.787938 0.000000 3.390911 4.861571 5.689710 7.970017 7.020851 8.161124 5.892195 7.273934 7.855881 7.819441 9.461889 7.901750 4.577626 8.659669 7.261799 9.949240 9.237034 8.903619 7.545542 8.380184 2.165590 1.105435 8.971138 6.970661 6.028223 5.155603 8.127566 7.395721 8.791286 10.212710 7.490515 9.294175 6.852870 11.003729 9.836349 9.692023 7.361116 8.821643 2.547540 2.545618 0.000000 2.672636 4.654420 4.835965 7.236863 6.248913 7.201586 4.720547 6.132066 7.436400 6.825325 8.484643 6.615489 4.007025 8.433107 6.952424 8.839161 7.993189 8.936107 7.549566 8.532150 2.179630 1.103722 8.228588 6.444286 4.624844 4.019663 6.942229 6.395617 7.876532 9.339544 6.082083 8.999317 6.373279 9.904476 8.529267 9.819532 7.467036 9.156693 3.114134 2.549187 1.791095 0.000000 2.675509 4.669588 4.824295 6.942145 6.253650 6.903848 4.735505 5.951999 6.806974 7.180811 8.105096 6.443007 4.009286 7.789030 6.036271 8.469698 7.716242 8.069534 6.387941 7.427730 2.179879 1.103708 8.013487 6.406267 5.032146 3.812412 7.340435 6.983778 8.194809 8.907733 6.027469 8.530181 5.455671 9.490249 8.267571 8.977661 6.110682 7.930129 2.548178 3.114153 1.790770 1.790955 0.000000 C19H21NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:22,10,21,20,18,19,17,16,14,15,12,11,7,5,9,8,6,4,13,3,2,1/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,19.3,21.1/rA:43OO1NCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s6s7;s4;s5;s6;s8;s1s2s3;s9;s9;s11;s12s16;s14;s15;s18s19;s1;s21;s4;s5;s7;s7;s10;s10;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3106979 0.2451931 0.1792257 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= 15225 NPrTT= 77553 LenC2= 13679 LenP2D= 43423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.30D-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= 253 253 253 253 253 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -940.205860830849 -940.181733438236 0.024127392613 -940.442834411219 -0.261100972984 -940.385605920953 0.057228490266 -940.566127297881 -0.180521376927 -940.600729992521 -0.034602694640 -940.601746905769 -0.001016913248 -940.602112537230 -0.000365631461 -940.602136627805 -0.000024090575 -940.602142229697 -0.000005601892 -940.602131086837 0.000011142860 -940.602131555402 -0.000000468565 -940.602131348699 0.000000206703 -940.602131678124 -0.000000329425 -940.602131686916 -0.000000008793 -940.602131688095 -0.000000001178 -940.602131688124 -0.000000000029 -940.602131688194 -0.000000000070 -940.602131688 18 9.357964899159e+02 -5.767466081432e+03 2.102148281781e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602846095. IVT= 228672 IEndB= 228672 NGot= 4160749568 MDV= 3566999066 LenX= 3566999066 LenY= 3566929981 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= 34453 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 4160748872 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602630063. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 3.79D+02 7.28D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 1.02D+02 2.45D+00. 129 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 4.19D-01 4.86D-02. 129 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 1.09D-04 6.01D-04. 82 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 1.73D-08 1.60D-05. 8 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 2.31D-12 1.13D-07. 3 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 1.22D-15 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 609 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.051 9.166 232.553 -6.437 16.191 179.351 356.255 9.370 421.713 -19.760 61.202 339.127 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3537.900S Mon May 8 10:09:48 2017 -18.78895 -18.73055 -14.02813 -10.02882 -9.94758 -9.94002 -9.93905 -9.91978 -9.91637 -9.91626 -9.91094 -9.90873 -9.90804 -9.90715 -9.90550 -9.90130 -9.90042 -9.90007 -9.89992 -9.89714 -9.89104 -9.88742 -0.99352 -0.91102 -0.86524 -0.78649 -0.77185 -0.73306 -0.70497 -0.69487 -0.67662 -0.67142 -0.66752 -0.63095 -0.61020 -0.58539 -0.55355 -0.55072 -0.53782 -0.53159 -0.51652 -0.47980 -0.47518 -0.46317 -0.45383 -0.43657 -0.42166 -0.41348 -0.41025 -0.40372 -0.40043 -0.38773 -0.38270 -0.37908 -0.37248 -0.36692 -0.36391 -0.36020 -0.35050 -0.34887 -0.34657 -0.33649 -0.33162 -0.32373 -0.31638 -0.31285 -0.31031 -0.30281 -0.29434 -0.29159 -0.29083 -0.28248 -0.23839 -0.22910 -0.22251 -0.21954 -0.21374 -0.21203 -0.19675 -0.04457 -0.04011 -0.03153 -0.02823 0.00457 0.05558 0.08202 0.08221 0.09107 0.09307 0.09633 0.09998 0.10166 0.11179 0.11439 0.12548 0.12711 0.13077 0.13603 0.13993 0.14106 0.14665 0.15413 0.15623 0.15764 0.16227 0.16818 0.16903 0.17478 0.18041 0.18530 0.19392 0.19588 0.19741 0.20284 0.20657 0.21531 0.21655 0.22063 0.22892 0.23849 0.24219 0.24961 0.25884 0.26541 0.26918 0.27349 0.27738 0.27816 0.28546 0.29056 0.29372 0.29841 0.30294 0.30980 0.31824 0.32015 0.33166 0.33572 0.34179 0.34867 0.35189 0.35689 0.36265 0.36436 0.37138 0.37728 0.37922 0.38702 0.38959 0.39912 0.40031 0.40669 0.41415 0.41733 0.42049 0.42877 0.43006 0.44072 0.44367 0.45283 0.45634 0.46739 0.47630 0.48285 0.49291 0.50390 0.51437 0.52382 0.53286 0.53833 0.54426 0.55063 0.56969 0.57869 0.59545 0.60056 0.60371 0.62448 0.63367 0.64308 0.64692 0.66536 0.69376 0.70541 0.71947 0.73286 0.74434 0.74901 0.76292 0.77359 0.78280 0.80198 0.81880 0.85330 0.86415 0.86970 0.88245 0.90184 0.91235 0.91895 0.92783 0.93375 0.94395 0.94741 0.95847 0.96469 0.98396 0.99462 1.01886 1.03824 1.04304 1.05580 1.06826 1.07792 1.08605 1.08879 1.10538 1.11515 1.11664 1.13258 1.14575 1.15259 1.17780 1.19789 1.21569 1.23546 1.25236 1.27296 1.28695 1.29665 1.31783 1.36137 1.37831 1.42396 1.46637 1.48961 1.53966 1.58151 1.69633 1.76270 22.30619 22.39321 22.40839 22.49985 22.53105 22.55652 22.56814 22.58178 22.59258 22.62257 22.63141 22.64789 22.68083 22.69062 22.69989 22.71321 22.73836 22.79031 22.79721 31.53429 41.53162 41.57345 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.317687 -0.297995 -0.178012 -0.378685 -0.136066 0.336529 -0.523992 0.226446 0.484678 -0.719308 -0.417145 -0.366135 0.306459 -0.440780 -0.364370 -0.247238 -0.249957 -0.227871 -0.237255 -0.244306 -0.205912 -0.677416 0.216058 0.283363 0.236441 0.271022 0.233652 0.234111 0.217885 0.242433 0.232531 0.226644 0.239088 0.228303 0.227823 0.223002 0.222229 0.225922 0.226649 0.225098 0.210980 0.226371 0.226416 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 O O N C C C C C C C C C C C C C C C C C C C -0.317687 -0.297995 -0.178012 -0.162628 0.147297 0.336529 -0.016529 0.226446 0.484678 -0.033660 -0.174712 -0.133604 0.306459 -0.214136 -0.125282 -0.018935 -0.022135 -0.004869 -0.015026 -0.018384 0.245835 -0.013650 0.00000 -2.91070769e-01 -7.18018975e-01 -3.79635572e-01 2.17051098e+02 9.16586884e+00 2.32552693e+02 -6.43726892e+00 1.61905376e+01 1.79351317e+02 -8.0491 -3.5352 -0.0007 -0.0006 -0.0006 6.9827 19.2354 20.7888 37.7173 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.8526 20.5719 37.6335 45.0062 62.9674 83.3571 92.1907 112.2252 117.5607 150.4892 186.0521 202.9602 217.7954 224.6274 247.5951 255.7412 264.2811 289.9010 312.7862 352.7194 371.4288 404.1864 433.0560 437.9938 477.1847 495.6913 520.7339 566.7994 597.6580 604.6509 617.6730 646.7883 693.2054 705.0024 715.4956 726.6925 743.0344 765.1671 766.6752 801.1796 810.6824 830.7923 835.3297 852.6477 870.9181 879.0636 910.2510 935.6906 949.4505 974.2352 976.1219 988.1059 990.7714 993.9994 997.3461 1015.7878 1027.6014 1037.2495 1048.5491 1081.1574 1092.8587 1099.2432 1111.1814 1123.2691 1139.2814 1171.4352 1173.7578 1179.1509 1187.8801 1190.0856 1208.3116 1218.5858 1233.4562 1246.2798 1248.5272 1264.4550 1298.4939 1304.3012 1326.4739 1345.1131 1346.5497 1364.3058 1382.3937 1384.4145 1390.9877 1397.7135 1410.4434 1437.9391 1443.4287 1463.0060 1469.8757 1471.2793 1476.6365 1480.6361 1482.2272 1491.1500 1492.1668 1591.8594 1595.8903 1611.7960 1616.7910 1636.7117 2933.5021 2983.7887 2989.6226 2993.1565 3009.3543 3053.0031 3053.9645 3066.1678 3082.0364 3089.6897 3089.8980 3103.9613 3108.6291 3110.7564 3119.0793 3122.4396 3135.2448 3138.4685 3146.5833 3160.3004 3161.7849 3.8132 4.4396 2.7473 3.3253 4.3958 4.0183 4.1336 3.4537 3.5174 3.4068 2.9884 1.4562 1.7450 3.7959 1.2613 3.8164 3.9811 4.8659 4.2435 5.1605 4.1778 2.8211 4.3222 2.8566 3.8911 3.6349 4.0539 3.5882 5.7737 5.6342 6.0207 5.5124 9.7798 1.7596 3.9313 3.0974 2.2733 2.4440 1.7892 1.0950 3.3324 3.2349 3.2413 1.2536 1.4440 3.4112 1.7586 1.8117 1.5037 2.0729 1.3915 1.3349 6.0768 1.3430 2.0330 2.1109 2.2250 2.3128 3.4782 1.7053 2.0763 2.5603 2.1765 1.8503 1.4616 1.0572 1.1098 2.3280 2.5068 1.1178 2.0870 1.3491 2.6382 1.5213 1.1601 1.5774 1.8267 1.9072 1.2744 1.4608 1.4138 1.4741 3.2936 1.4629 4.4530 1.2961 2.0169 2.2229 2.3373 1.0413 1.0854 1.0501 1.0514 1.2909 2.1157 1.1185 1.7571 6.2835 6.5501 6.1301 6.4036 11.2959 1.0715 1.0379 1.0804 1.0356 1.0582 1.0866 1.0885 1.1065 1.0982 1.0999 1.0984 1.1027 1.0877 1.0876 1.0885 1.0856 1.0911 1.0928 1.0954 1.1004 1.1014 0.0008 0.0011 0.0023 0.0040 0.0103 0.0165 0.0207 0.0256 0.0286 0.0455 0.0609 0.0353 0.0488 0.1128 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