Gaussian 09 GINC-KIMIK2027 CBGUSER 000239296 EM64L-G09RevD.01 5-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 200.1518999999999 0 1 AuxInfo=1/0/N:14,16,15,6,13,12,4,8,7,5,10,9,11,2,3,1/CRV:13.3,15.2/rA:44ONN2CCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;;;s1s7;s3s8;s1s2s3;s7;s8;s6;s12;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2963.inp" -scrdir="/scratch/" chk=000239296.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000239296 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 16 14 14 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 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 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 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 1 1 2 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 11 5 11 31 10 11 5 6 17 18 19 20 14 21 22 9 12 23 24 10 13 25 26 27 28 29 30 15 32 33 16 34 35 36 37 38 39 40 41 42 43 44 1.4597 1.3984 1.4905 1.4268 1.027 1.4707 1.2893 1.5352 1.5333 1.1078 1.1103 1.113 1.116 1.5271 1.1073 1.1078 1.5277 1.5314 1.107 1.1189 1.5381 1.5328 1.1061 1.1166 1.1027 1.102 1.1165 1.1143 1.5267 1.1081 1.1085 1.5271 1.109 1.1074 1.0965 1.0956 1.0961 1.0963 1.096 1.0963 1.0955 1.0957 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A80 9 5 5 11 10 5 5 5 6 6 17 2 2 2 4 4 19 4 4 4 14 14 21 9 9 9 12 12 23 10 10 10 13 13 25 1 1 1 7 7 27 3 3 3 8 8 29 1 1 2 7 7 7 15 15 32 8 8 8 16 16 34 6 6 6 36 36 37 12 12 12 39 39 40 13 13 13 42 42 43 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 11 11 31 31 11 6 17 18 17 18 18 4 19 20 19 20 20 14 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 2 3 3 15 32 33 32 33 33 16 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 119.3136 117.3922 112.1894 112.117 124.1468 112.9297 108.9827 109.579 109.8213 110.3326 104.8762 114.2996 106.3989 108.6022 110.958 109.4565 106.8178 111.5824 110.1007 109.9188 109.4458 109.6718 105.9644 111.638 110.0268 108.4347 110.7773 110.8149 104.915 112.3896 109.0452 109.5537 110.0516 109.8334 105.748 104.1869 110.6749 105.4466 112.6494 113.1364 110.3299 115.0627 104.8588 110.2846 110.0442 109.3842 106.8297 112.3908 122.0251 125.578 111.4853 109.9557 109.9891 109.674 109.6126 105.9739 111.7769 109.5718 109.8854 109.9498 109.9566 105.5103 111.5664 111.2651 111.6557 107.4231 107.2587 107.4374 111.6347 111.1888 111.6738 107.4035 107.3069 107.3977 111.6623 111.0695 111.5775 107.4205 107.5011 107.3866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 9 9 11 11 11 31 31 31 5 5 31 31 11 11 11 10 10 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 21 21 21 22 22 22 12 12 12 23 23 23 24 24 24 9 9 9 23 23 23 24 24 24 13 13 13 25 25 25 26 26 26 10 10 10 25 25 25 26 26 26 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 11 11 5 5 5 5 5 5 11 11 11 11 10 10 10 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 7 27 28 2 3 4 19 20 4 19 20 1 3 1 3 8 29 30 1 2 2 19 20 2 19 20 2 19 20 14 21 22 14 21 22 14 21 22 36 37 38 36 37 38 36 37 38 1 27 28 1 27 28 1 27 28 15 32 33 15 32 33 15 32 33 3 29 30 3 29 30 3 29 30 16 34 35 16 34 35 16 34 35 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 -133.099 -11.7706 107.5391 -44.7183 136.1257 76.9685 -160.2136 -45.5508 -55.0456 67.7723 -177.5649 -173.0576 6.0626 -41.0108 138.1093 -57.3392 -178.3721 66.9567 -9.0371 171.9224 71.8183 -48.4898 -166.1287 -165.8465 73.8455 -43.7935 -51.61 -171.918 70.443 178.6556 -59.6087 56.7589 56.7912 178.5269 -65.1055 -58.3339 63.4018 179.7693 59.6551 179.6096 -60.357 -62.4585 57.4961 177.5294 -178.3057 -58.3512 61.6822 168.3324 48.3266 -77.6659 -68.2466 171.7475 45.7551 45.9751 -74.0308 159.9767 179.5758 57.7161 -58.6193 56.5813 -65.2785 178.3862 -59.4428 178.6975 62.3622 -64.0388 54.1229 171.1933 173.6508 -68.1874 48.8829 58.3541 176.5159 -66.4138 178.8742 56.7346 -58.7585 -59.3867 178.4737 62.9806 56.6395 -65.5001 179.0068 59.8729 179.7968 -60.2602 -178.1046 -58.1807 61.7623 -62.1497 57.7742 177.7172 59.8939 179.777 -60.4399 -178.1835 -58.3005 61.4826 -62.4326 57.4504 177.2335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 264 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 44 44 44 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= 11628 NPrTT= 57036 LenC2= 10339 LenP2D= 32240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.21D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00220 0.00256 0.00292 0.00304 0.00336 0.00355 0.00384 0.00392 0.00408 0.00412 0.00447 0.00945 0.01113 0.01496 0.03319 0.03415 0.03427 0.03522 0.03545 0.03570 0.03621 0.03925 0.04293 0.04714 0.04819 0.04823 0.04832 0.04845 0.04862 0.05035 0.05319 0.05478 0.05486 0.05503 0.05543 0.05566 0.05583 0.05682 0.05846 0.06050 0.08234 0.08306 0.08331 0.08381 0.08477 0.08597 0.09594 0.11003 0.11370 0.12043 0.12144 0.12208 0.12252 0.12374 0.12460 0.13032 0.13261 0.13979 0.15319 0.15859 0.15946 0.15984 0.15994 0.16006 0.16012 0.16037 0.16047 0.16078 0.20397 0.21183 0.21419 0.21672 0.21892 0.22052 0.22304 0.22370 0.22652 0.23286 0.24440 0.25651 0.26833 0.28496 0.29125 0.29190 0.29484 0.29519 0.29673 0.29761 0.29895 0.30744 0.31760 0.31893 0.31915 0.32233 0.32340 0.32504 0.32583 0.32677 0.32741 0.32767 0.32819 0.32836 0.32865 0.32912 0.32928 0.32956 0.33051 0.33377 0.33513 0.34076 0.34094 0.34108 0.34133 0.34137 0.34155 0.34173 0.34181 0.34714 0.36004 0.38244 0.38674 0.43394 0.43991 0.48127 0.75992 RFO step: Lambda=-2.88647478D-09. 1 2 0.00132186 0.00000053 0.00000027 0.00000001 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 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 A80 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 2.79930 2.70285 2.78739 2.63735 1.92682 2.79447 2.45306 2.92478 2.92018 2.09729 2.09037 2.09427 2.08576 2.91813 2.09667 2.09884 2.89383 2.92295 2.09164 2.09153 2.93049 2.91930 2.09872 2.09605 2.09481 2.10264 2.09317 2.09571 2.91763 2.09649 2.09618 2.91698 2.09131 2.09667 2.09006 2.08949 2.09084 2.09005 2.08852 2.09021 2.09220 2.09010 2.09181 2.09422 2.10728 2.05294 2.06116 2.11047 1.99065 1.88470 1.88657 1.90627 1.92546 1.86573 1.99747 1.87850 1.86695 1.92170 1.90391 1.89211 1.96527 1.90898 1.91095 1.90360 1.91066 1.86147 1.95705 1.90168 1.89794 1.91848 1.92021 1.86607 1.98505 1.89005 1.89912 1.90804 1.91441 1.86312 1.86932 1.91516 1.92102 1.94202 1.91648 1.89985 1.95368 1.87088 1.96013 1.89553 1.89731 1.88397 2.01172 2.13219 2.13927 1.96076 1.91208 1.91124 1.90978 1.90985 1.85724 1.96839 1.89751 1.90128 1.92508 1.91443 1.85343 1.93360 1.94808 1.93598 1.88349 1.87771 1.88234 1.93627 1.94425 1.93717 1.88249 1.87869 1.88236 1.94028 1.94636 1.93632 1.88059 1.87670 1.88067 -2.87318 -0.76304 1.32732 -0.35337 2.78598 1.36979 -2.77136 -0.74114 -1.39440 0.74763 2.77785 3.13853 -0.00080 -0.38218 2.76166 -1.64771 2.55868 0.49232 -0.13195 3.00724 1.10462 -1.01384 -3.08818 -3.05628 1.10845 -0.96588 -1.04367 3.12106 1.04672 3.11048 -1.05326 0.98065 1.00015 3.11959 -1.12969 -1.04570 1.07375 3.10765 1.03189 3.13133 -1.05226 -1.09061 1.00883 3.10843 -3.12129 -1.02186 1.07774 -3.12353 1.06663 -1.03792 -0.99576 -3.08879 1.08985 1.03229 -1.06074 3.11790 -3.13435 1.02238 -1.00838 1.03070 -1.09576 -3.12652 -1.01976 3.13697 1.10620 -1.05584 1.00634 3.05198 3.10260 -1.11841 0.92723 1.08370 -3.13731 -1.09167 3.10837 0.96762 -1.04496 -1.06008 3.08236 1.06977 0.97726 -1.16349 3.10712 1.04295 3.14037 -1.04496 -3.11246 -1.01505 1.08281 -1.08380 1.01361 3.11147 1.03307 3.13221 -1.05442 -3.12488 -1.02573 1.07082 -1.08936 1.00978 3.10633 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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 0.00001 -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 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0.00001 0.00001 0.00000 0.00001 0.00001 0.00011 0.00010 0.00011 0.00012 0.00011 0.00012 0.00011 0.00010 0.00011 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00008 -0.00009 -0.00010 -0.00008 -0.00009 -0.00010 -0.00006 -0.00008 -0.00008 0.00005 0.00005 0.00004 0.00002 0.00003 0.00002 0.00002 0.00002 0.00002 -0.00007 -0.00004 -0.00007 -0.00005 -0.00002 -0.00005 -0.00005 -0.00002 -0.00005 -0.00012 -0.00011 -0.00013 -0.00015 -0.00014 -0.00016 -0.00015 -0.00014 -0.00016 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00007 -0.00006 -0.00006 -0.00008 -0.00007 -0.00008 -0.00006 -0.00006 -0.00006 0.00000 -0.00002 -0.00001 0.00003 0.00001 -0.00007 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00003 -0.00005 0.00010 -0.00003 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00004 0.00003 -0.00002 -0.00002 0.00003 0.00003 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00003 0.00003 0.00001 -0.00002 0.00000 0.00004 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 0.00001 -0.00003 0.00000 -0.00006 0.00009 0.00004 -0.00002 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00004 0.00001 0.00001 0.00001 -0.00010 -0.00008 -0.00008 -0.00003 -0.00002 0.00046 0.00043 0.00047 0.00077 0.00074 0.00077 0.00037 0.00036 0.00007 0.00006 -0.00122 -0.00122 -0.00128 -0.00002 -0.00001 0.00004 0.00004 0.00000 0.00002 0.00003 -0.00001 0.00004 0.00005 0.00001 -0.00006 -0.00005 -0.00006 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00026 0.00025 0.00027 0.00026 0.00025 0.00027 0.00027 0.00026 0.00028 0.00017 0.00017 0.00017 0.00019 0.00019 0.00019 0.00020 0.00020 0.00020 -0.00019 -0.00013 -0.00017 -0.00018 -0.00012 -0.00016 -0.00017 -0.00011 -0.00015 -0.00035 -0.00033 -0.00036 -0.00037 -0.00034 -0.00037 -0.00035 -0.00033 -0.00036 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00010 -0.00008 -0.00009 -0.00011 -0.00009 -0.00010 -0.00010 -0.00007 -0.00008 2.79930 2.70283 2.78738 2.63739 1.92683 2.79440 2.45303 2.92480 2.92018 2.09729 2.09037 2.09427 2.08575 2.91814 2.09667 2.09884 2.89383 2.92295 2.09164 2.09153 2.93053 2.91930 2.09871 2.09605 2.09481 2.10264 2.09318 2.09572 2.91764 2.09649 2.09618 2.91700 2.09131 2.09667 2.09007 2.08950 2.09084 2.09006 2.08853 2.09021 2.09220 2.09010 2.09181 2.09425 2.10726 2.05291 2.06111 2.11057 1.99062 1.88472 1.88659 1.90626 1.92546 1.86574 1.99743 1.87852 1.86693 1.92168 1.90394 1.89214 1.96529 1.90900 1.91093 1.90359 1.91067 1.86146 1.95706 1.90165 1.89797 1.91849 1.92019 1.86607 1.98509 1.89003 1.89910 1.90803 1.91441 1.86314 1.86933 1.91515 1.92104 1.94202 1.91645 1.89985 1.95362 1.87097 1.96017 1.89551 1.89727 1.88396 2.01172 2.13221 2.13926 1.96076 1.91209 1.91124 1.90977 1.90985 1.85724 1.96836 1.89752 1.90129 1.92507 1.91443 1.85345 1.93360 1.94808 1.93598 1.88348 1.87770 1.88234 1.93626 1.94425 1.93717 1.88249 1.87869 1.88237 1.94028 1.94638 1.93628 1.88059 1.87671 1.88067 -2.87327 -0.76312 1.32724 -0.35340 2.78596 1.37026 -2.77093 -0.74067 -1.39363 0.74837 2.77863 3.13890 -0.00044 -0.38212 2.76172 -1.64893 2.55746 0.49104 -0.13196 3.00723 1.10465 -1.01379 -3.08817 -3.05626 1.10848 -0.96590 -1.04363 3.12111 1.04673 3.11043 -1.05331 0.98059 1.00010 3.11954 -1.12974 -1.04575 1.07370 3.10760 1.03189 3.13133 -1.05226 -1.09063 1.00880 3.10841 -3.12131 -1.02187 1.07773 -3.12327 1.06688 -1.03764 -0.99550 -3.08854 1.09013 1.03256 -1.06048 3.11818 -3.13418 1.02255 -1.00821 1.03089 -1.09557 -3.12633 -1.01956 3.13717 1.10640 -1.05603 1.00621 3.05181 3.10242 -1.11853 0.92707 1.08353 -3.13742 -1.09182 3.10802 0.96730 -1.04532 -1.06045 3.08202 1.06940 0.97690 -1.16382 3.10675 1.04293 3.14034 -1.04498 -3.11247 -1.01507 1.08280 -1.08382 1.01358 3.11145 1.03297 3.13214 -1.05451 -3.12499 -1.02583 1.07072 -1.08946 1.00971 3.10625 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.006274 0.001322 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.134952e-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 1 1 2 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 11 5 11 31 10 11 5 6 17 18 19 20 14 21 22 9 12 23 24 10 13 25 26 27 28 29 30 15 32 33 16 34 35 36 37 38 39 40 41 42 43 44 1.4813 1.4303 1.475 1.3956 1.0196 1.4788 1.2981 1.5477 1.5453 1.1098 1.1062 1.1082 1.1037 1.5442 1.1095 1.1107 1.5313 1.5468 1.1068 1.1068 1.5507 1.5448 1.1106 1.1092 1.1085 1.1127 1.1077 1.109 1.5439 1.1094 1.1092 1.5436 1.1067 1.1095 1.106 1.1057 1.1064 1.106 1.1052 1.1061 1.1071 1.106 1.1069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A80 9 5 5 11 10 5 5 5 6 6 17 2 2 2 4 4 19 4 4 4 14 14 21 9 9 9 12 12 23 10 10 10 13 13 25 1 1 1 7 7 27 3 3 3 8 8 29 1 1 2 7 7 7 15 15 32 8 8 8 16 16 34 6 6 6 36 36 37 12 12 12 39 39 40 13 13 13 42 42 43 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 11 11 31 31 11 6 17 18 17 18 18 4 19 20 19 20 20 14 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 2 3 3 15 32 33 32 33 33 16 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 119.9898 120.7385 117.6245 118.0956 120.9212 114.0556 107.9855 108.0926 109.221 110.3207 106.8987 114.4465 107.6298 106.9684 110.1052 109.0863 108.4101 112.6017 109.3766 109.4893 109.0684 109.473 106.6541 112.1307 108.9581 108.7437 109.9211 110.0201 106.9178 113.7353 108.2921 108.8118 109.3228 109.6875 106.749 107.1039 109.7304 110.0663 111.2693 109.8061 108.8533 111.9376 107.1937 112.307 108.6056 108.7078 107.9434 115.2633 122.1656 122.571 112.343 109.5543 109.5061 109.4222 109.4266 106.4123 112.7803 108.7191 108.9354 110.2991 109.6886 106.1935 110.7869 111.6168 110.9235 107.916 107.5848 107.8501 110.9399 111.3974 110.9918 107.8589 107.6409 107.8515 111.1696 111.5184 110.9429 107.7497 107.5269 107.7543 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 9 9 11 11 11 31 31 31 5 5 31 31 11 11 11 10 10 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 21 21 21 22 22 22 12 12 12 23 23 23 24 24 24 9 9 9 23 23 23 24 24 24 13 13 13 25 25 25 26 26 26 10 10 10 25 25 25 26 26 26 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 9 9 9 11 11 5 5 5 5 5 5 11 11 11 11 10 10 10 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 7 27 28 2 3 4 19 20 4 19 20 1 3 1 3 8 29 30 1 2 2 19 20 2 19 20 2 19 20 14 21 22 14 21 22 14 21 22 36 37 38 36 37 38 36 37 38 1 27 28 1 27 28 1 27 28 15 32 33 15 32 33 15 32 33 3 29 30 3 29 30 3 29 30 16 34 35 16 34 35 16 34 35 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 -164.6209 -43.7188 76.0497 -20.2466 159.6248 78.4833 -158.7871 -42.4642 -79.8933 42.8362 159.1591 179.8248 -0.0461 -21.8975 158.2316 -94.407 146.6018 28.208 -7.5599 172.3022 63.2898 -58.0886 -176.9395 -175.1118 63.5098 -55.3411 -59.7981 178.8234 59.9726 178.2176 -60.3473 56.187 57.3044 178.7394 -64.7262 -59.914 61.5211 178.0555 59.1232 179.4119 -60.2898 -62.4871 57.8017 178.0999 -178.837 -58.5483 61.75 -178.9651 61.1131 -59.4682 -57.0529 -176.9747 62.444 59.1458 -60.7759 178.6427 -179.5849 58.578 -57.7761 59.0546 -62.7825 -179.1367 -58.4279 179.735 63.3808 -60.495 57.6588 174.8654 177.7659 -64.0803 53.1263 62.0917 -179.7545 -62.5479 178.0965 55.4408 -59.8716 -60.7382 176.606 61.2936 55.9928 -66.663 178.0246 59.7568 179.9297 -59.8716 -178.3309 -58.1579 62.0407 -62.0972 58.0758 178.2744 59.1905 179.4626 -60.4138 -179.0423 -58.7702 61.3534 -62.4159 57.8561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:14,16,15,6,13,12,4,8,7,5,10,9,11,2,3,1/CRV:13.3,15.2/rA:44ONN2CCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;;;s1s7;s3s8;s1s2s3;s7;s8;s6;s12;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.347620 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1.14859 0.17325 0.46480 0.37141 1.15930 0.83100 0.83180 0.75526 0.97955 0.97574 1.11249 0.17060 0.18254 0.34971 1.15957 0.83058 0.86379 0.71116 1.08261 0.95763 0.93180 0.20845 0.13232 0.19467 1.17428 0.81424 0.72599 0.60292 0.89041 0.87316 0.90340 0.15125 0.07332 0.15661 1.17434 0.81423 0.73214 0.64268 0.81911 0.90414 0.89841 0.14373 0.14943 0.14123 1.17429 0.81430 0.72608 0.58977 0.89007 0.87405 0.89707 0.15143 0.07712 0.13889 1.17428 0.81415 0.72682 0.60971 0.90938 0.86381 0.89410 0.13726 0.06628 0.13607 1.17429 0.81415 0.72592 0.61337 0.90438 0.87685 0.88108 0.15639 0.11485 0.09946 1.17442 0.81410 0.74799 0.62119 0.81115 0.92670 0.85084 0.08637 0.13390 0.13748 1.17433 0.81424 0.73248 0.65333 0.93729 0.81294 0.88011 0.20147 0.10814 0.15636 1.17446 0.81433 0.78434 0.25188 0.82140 0.84984 0.83498 0.07428 0.08504 0.11762 1.17427 0.81431 0.72380 0.60415 0.89885 0.87798 0.88805 0.15050 0.08891 0.14713 1.17428 0.81430 0.72537 0.58987 0.89388 0.88620 0.88350 0.15806 0.09833 0.11237 1.17423 0.81435 0.72645 0.67674 0.91461 0.90425 0.90044 0.21393 0.18882 0.18531 1.17422 0.81434 0.72667 0.67408 0.91811 0.88054 0.92072 0.21841 0.14728 0.22407 1.17423 0.81433 0.72629 0.67649 0.91023 0.89287 0.91512 0.21161 0.16585 0.21497 0.51283 0.29508 0.50828 0.25163 0.51299 0.28906 0.50612 0.25270 0.51682 0.30634 0.51481 0.28943 0.51299 0.27420 0.51104 0.29915 0.51450 0.29409 0.51464 0.27668 0.51312 0.26392 0.51997 0.27436 0.51268 0.28842 0.51159 0.27699 0.50051 0.21746 0.51448 0.28971 0.51401 0.28666 0.51291 0.27642 0.51466 0.29261 0.51409 0.26824 0.51554 0.26762 0.51443 0.27212 0.51442 0.26947 0.51517 0.26468 0.51447 0.27073 0.51526 0.27438 0.51554 0.26551 0.51566 0.27821 1.8103 0.8203 -1.0267 2.2370 -100.2782 -95.9241 -103.8759 0.2572 0.0245 -2.1014 -0.2522 4.1020 -3.8498 0.2572 0.0245 -2.1014 25.9098 -20.6868 -62.7996 -0.5243 -13.2751 -25.1573 1.8247 -18.6723 -21.1372 5.2108 -2520.1046 -5305.8352 -635.5418 770.4208 219.1350 785.6208 -272.4025 204.7468 -241.7405 -1289.1988 -529.4110 -992.4929 -88.1231 76.1903 260.0645 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:14,16,15,6,13,12,4,8,7,5,10,9,11,2,3,1/CRV:13.3,15.2/rA:44ONN2CCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;;;s1s7;s3s8;s1s2s3;s7;s8;s6;s12;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.386907 0.000000 2.389068 2.362931 0.000000 4.540158 2.541791 3.356409 0.000000 3.765306 1.475022 2.853667 1.547727 0.000000 4.994248 3.140721 4.430032 1.545291 2.594840 0.000000 2.423564 4.299183 4.749764 6.692756 5.758882 6.871259 0.000000 3.621398 4.488154 2.510986 5.736111 5.012994 6.922218 5.245163 0.000000 1.481325 2.802359 3.699551 5.229341 4.262099 5.434264 1.531349 4.787305 0.000000 2.824745 3.720488 1.478771 4.754095 4.325308 5.786791 4.872035 1.550749 4.241395 0.000000 1.430288 1.395627 1.298102 3.278988 2.495562 4.033134 3.765346 3.313911 2.521531 2.417567 0.000000 3.822950 5.276335 6.137849 7.705271 6.692993 7.718532 1.546756 6.645827 2.553841 6.374166 5.046073 0.000000 4.751253 4.929213 3.065362 5.712967 5.017425 7.103234 6.525154 1.544826 5.860164 2.592268 4.049414 7.848892 0.000000 6.190328 4.571282 5.428218 2.570346 3.965915 1.544207 8.122181 7.896849 6.761041 6.644101 5.252381 9.019456 8.025505 0.000000 4.990479 6.717474 7.294052 9.140920 8.153665 9.166074 2.567467 7.440290 3.930652 7.281105 6.318567 1.543942 8.743761 10.412424 0.000000 5.832424 6.073906 4.476196 7.026315 6.160614 8.438601 7.243233 2.572120 6.739441 3.966577 5.283655 8.431505 1.543598 9.435264 9.203603 0.000000 5.541748 3.463553 4.097301 1.109839 2.165177 2.179193 7.709799 6.289620 6.232673 5.444029 4.207516 8.703409 6.002344 2.790567 10.153940 7.240933 0.000000 4.281610 2.783267 2.785629 1.106175 2.163899 2.190612 6.596476 5.153796 5.241689 4.025121 3.026969 7.771193 5.200395 2.826804 9.119837 6.627375 1.780193 0.000000 4.463294 2.096203 3.885363 2.191548 1.108241 2.840422 6.152589 5.893267 4.635338 5.338998 3.359657 6.868185 5.829221 4.266547 8.379862 6.817212 2.525170 3.088644 0.000000 4.007664 2.084273 2.592737 2.175060 1.103738 3.530269 6.076113 4.385404 4.667616 3.951134 2.643390 7.097090 4.130240 4.741935 8.495724 5.207472 2.453254 2.483583 1.794172 0.000000 4.300267 2.827866 4.207818 2.180964 2.846515 1.109509 6.022965 6.699300 4.661892 5.479850 3.598958 6.852933 7.119928 2.176017 8.261003 8.474627 3.095121 2.532754 3.193202 3.852335 0.000000 5.525658 3.462686 5.152571 2.183278 2.816487 1.110659 7.186782 7.585902 5.713727 6.577378 4.608443 7.851055 7.705436 2.182116 9.348557 8.938206 2.541950 3.103743 2.608923 3.806561 1.780703 0.000000 2.627032 4.723000 4.933556 6.910359 6.190713 6.984280 1.106847 5.495876 2.161353 4.909964 4.046832 2.187286 6.883814 8.088857 2.810348 7.721936 7.975068 6.687745 6.695368 6.561475 6.049615 7.416048 0.000000 2.641163 4.647853 4.683865 7.066283 6.042760 7.459455 1.106790 4.639296 2.158534 4.557211 3.910673 2.188516 5.950599 8.725548 2.806919 6.507013 8.027308 6.895794 6.497699 6.163608 6.697384 7.818843 1.778503 0.000000 4.304166 5.495013 3.448963 6.730236 6.086700 7.873523 5.652722 1.110592 5.458567 2.172403 4.236344 7.062132 2.180665 8.772339 7.656025 2.822365 7.294500 6.062510 6.986926 5.481547 7.594618 8.590169 5.783504 4.932541 0.000000 3.232312 4.239075 2.773384 5.913335 4.943779 7.020428 4.510687 1.109184 4.135427 2.178168 3.156990 5.805540 2.184330 8.155432 6.596803 2.790110 6.531609 5.500352 5.690092 4.384444 6.727417 7.564519 4.933359 3.818249 1.781485 0.000000 2.128819 2.696617 3.865129 5.231172 4.011635 5.573800 2.192129 4.816644 1.108524 4.540532 2.713359 2.832155 5.686740 7.017080 4.262188 6.406762 6.127413 5.401801 4.202745 4.317521 4.962993 5.697949 3.095281 2.519621 5.590667 4.027166 0.000000 2.136210 2.853743 4.201937 5.046028 4.261740 4.935439 2.176635 5.684005 1.112668 4.930565 2.940885 2.798251 6.698239 6.221763 4.234953 7.677970 6.087866 5.163787 4.527385 4.904653 4.056223 5.142865 2.514237 3.084464 6.389342 5.132101 1.806656 0.000000 3.770818 4.428706 2.093335 4.915253 4.796599 5.979277 5.870193 2.174350 5.232480 1.107657 3.231764 7.392434 2.809625 6.606093 8.270061 4.255658 5.492316 4.015653 5.871509 4.384383 5.768673 6.872140 5.790622 5.590923 2.514152 3.086186 5.583147 5.819263 0.000000 2.452223 4.012707 2.159077 5.320029 4.902854 6.125190 4.208971 2.176678 3.847074 1.109004 2.620553 5.751299 3.529064 6.976752 6.528194 4.745667 6.143473 4.599080 5.883215 4.722137 5.625822 6.929153 4.067614 3.913734 2.443592 2.512989 4.368365 4.536856 1.792674 0.000000 2.550387 1.019630 3.234530 3.008983 2.147103 3.106568 4.016261 5.310959 2.498215 4.492619 2.080325 4.789464 5.880586 4.574352 6.283345 6.985595 3.978444 3.386276 2.397172 2.977540 2.560864 3.262097 4.426694 4.584236 6.263540 4.964422 2.478619 2.190265 5.229302 4.586971 0.000000 4.131353 5.314148 6.465910 7.595962 6.703641 7.390067 2.184480 7.327551 2.789940 6.864605 5.279750 1.109417 8.502311 8.638582 2.180302 9.205617 8.613959 7.734265 6.804444 7.265567 6.470653 7.458075 2.539420 3.102383 7.813003 6.559497 3.170934 2.573631 7.832947 6.246267 4.645745 0.000000 4.137581 5.241333 6.274698 7.731914 6.560829 7.833783 2.183731 6.709305 2.782789 6.616224 5.172202 1.109249 7.765475 9.230976 2.180233 8.213329 8.656056 7.909767 6.602551 6.902829 7.073318 7.850904 3.100915 2.544043 7.207425 5.768138 2.605304 3.126442 7.685922 6.147371 4.788864 1.776698 0.000000 4.543407 4.210076 2.684558 4.848933 4.087919 6.289719 6.462947 2.169920 5.572357 2.792354 3.589350 7.722871 1.106674 7.267074 8.774337 2.189220 5.063696 4.477685 4.839600 3.122753 6.409126 6.810430 6.903507 6.025272 3.087313 2.547853 5.290128 6.314037 3.095953 3.819621 5.199170 8.283431 7.565155 0.000000 5.380532 5.508807 3.428771 5.880475 5.460478 7.291022 7.305847 2.174832 6.624904 2.831456 4.603217 8.701388 1.109510 8.024034 9.583317 2.183509 6.081344 5.224690 6.351812 4.580272 7.371392 7.989316 7.540831 6.776545 2.511320 3.094267 6.563110 7.391379 2.595083 3.804503 6.484245 9.309488 8.701448 1.772173 0.000000 6.049944 4.754750 5.143582 2.827429 4.285600 2.195472 8.087941 7.536439 6.815603 6.191488 5.147078 9.118798 7.720243 1.106014 10.436969 9.195310 3.138692 2.633608 4.826183 4.935907 2.540343 3.106907 7.940551 8.636883 8.321984 7.915258 7.192899 6.356457 6.010184 6.490014 4.870754 8.798267 9.425887 7.075565 7.603845 0.000000 6.739642 5.235550 6.287948 3.536091 4.792487 2.205722 8.462026 8.783143 7.158108 7.483304 5.966039 9.238683 9.013463 1.105711 10.608679 10.426346 3.812148 3.839041 4.967278 5.670834 2.522346 2.533895 8.370864 9.171324 9.639606 8.986683 7.473343 6.472801 7.485855 7.700786 5.041132 8.734195 9.497332 8.270340 9.044274 1.788369 0.000000 6.983882 5.166942 5.953787 2.838851 4.275942 2.197513 8.996121 8.348327 7.581939 7.193842 5.907968 9.897445 8.278105 1.106424 11.324062 9.639364 2.604992 3.197472 4.469426 4.912518 3.103584 2.544462 9.032280 9.542212 9.253356 8.651470 7.726931 7.105156 7.088966 7.659111 5.280161 9.552824 10.029671 7.455665 8.219141 1.785176 1.787952 0.000000 5.142743 6.985024 7.297150 9.459368 8.395973 9.653632 2.830530 7.070805 4.250666 7.121385 6.449634 2.197173 8.367232 10.929657 1.106008 8.675397 10.438633 9.382818 8.671951 8.599147 8.802792 9.878236 3.171495 2.617875 7.184523 6.186257 4.471324 4.797268 8.122121 6.388861 6.696521 3.106412 2.545099 8.500217 9.231361 10.910177 11.220338 11.803062 0.000000 5.939589 7.473355 8.251746 9.897100 8.876258 9.839650 3.532267 8.450230 4.749554 8.320017 7.216207 2.202340 9.703557 11.106809 1.105199 10.106190 10.895029 9.961935 8.991413 9.262121 8.937705 9.923389 3.826009 3.823463 8.695067 7.563825 4.956322 4.924446 9.325017 7.600128 6.955947 2.526208 2.525674 9.686735 10.578836 11.206486 11.238890 12.013362 1.787302 0.000000 5.138960 7.041219 7.464284 9.349175 8.509699 9.296465 2.832265 7.663941 4.256479 7.355137 6.537849 2.197892 9.059693 10.432743 1.106089 9.625672 10.404728 9.235838 8.828411 8.895526 8.324911 9.568442 2.623451 3.166776 7.795953 6.934664 4.825499 4.456025 8.263375 6.485844 6.595473 2.545563 3.106823 9.149606 9.810588 10.371185 10.579972 11.399711 1.785541 1.787283 0.000000 6.312711 6.878736 5.102435 7.893756 7.086619 9.272793 7.565881 2.836876 7.255685 4.296634 5.939944 8.778427 2.200636 10.223116 9.392254 1.107145 8.160457 7.398232 7.799602 6.179132 9.238879 9.836758 7.959917 6.736580 2.635208 3.135859 7.021314 8.241378 4.495483 4.923207 7.761630 9.615664 8.631591 3.114917 2.554976 9.898675 11.202127 10.474103 8.776603 10.321425 9.751669 0.000000 6.703758 6.632208 5.133460 7.293268 6.486768 8.775129 8.214735 3.536646 7.602134 4.789365 5.993123 9.372968 2.204191 9.715230 10.204165 1.106033 7.341762 6.947041 7.074644 5.447697 8.942537 9.230158 8.724741 7.519745 3.831157 3.814221 7.198735 8.491329 4.944460 5.671225 7.581708 10.114455 9.095098 2.544116 2.530415 9.509710 10.747671 9.796003 9.692335 11.080307 10.660334 1.787653 0.000000 5.623260 5.887793 4.637532 7.152687 6.084882 8.503936 6.765232 2.842870 6.314870 4.279576 5.196140 7.817896 2.197612 9.636992 8.576390 1.106940 7.424457 6.887874 6.616768 5.182051 8.489626 8.899796 7.370898 5.991545 3.204100 2.607673 5.851114 7.295359 4.810375 4.947153 6.723829 8.633441 7.490409 2.552345 3.109486 9.497493 10.584497 9.880649 8.016189 9.414992 9.099394 1.785845 1.787540 0.000000 0.3572986 0.2692316 0.1675342 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= 208 208 208 208 208 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 11628 NPrTT= 57036 LenC2= 10129 LenP2D= 31151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.23D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 206 206 206 206 206 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -695.466067147920 -695.552580024829 -0.086512876909 -695.834850407223 -0.282270382394 -694.975682152159 0.859168255065 -695.820095943255 -0.844413791096 -695.926824289065 -0.106728345810 -695.927192993296 -0.000368704232 -695.927332375369 -0.000139382073 -695.927337904155 -0.000005528786 -695.927359551973 -0.000021647818 -695.927359763932 -0.000000211959 -695.927359702935 0.000000060996 -695.927359822789 -0.000000119854 -695.927359830729 -0.000000007940 -695.927359831066 -0.000000000337 -695.927359831135 -0.000000000069 -695.927359831 16 6.926570550498e+02 -3.963724426236e+03 1.402564640936e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905012. IVT= 161198 IEndB= 161198 NGot= 939524096 MDV= 664728133 LenX= 664728133 LenY= 664681036 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.12214579e-01 3.22721185e-01 -4.03936391e-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 44 8 7 7 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 1 1 1 1 1 1 1 -0.004375818 0.002430143 0.013841770 -0.015569808 -0.003799425 0.011937238 -0.009168892 0.010503491 -0.008182830 -0.002764592 -0.002684538 0.002722282 -0.003958304 -0.010104305 -0.011803479 0.000070349 0.000881461 -0.001659083 0.001960373 -0.002145017 -0.002423838 0.004477258 0.001112071 0.000446774 0.005214347 -0.002902908 0.005486784 -0.004424425 0.005001787 0.007750945 -0.002108525 0.005724542 -0.002927610 0.001805927 0.000753374 -0.001797723 -0.001843215 0.002494145 -0.002529928 0.002516656 0.004679760 0.002701829 0.003994732 -0.003874922 -0.002868464 -0.002511217 -0.002190624 -0.004248111 -0.000047709 0.001839098 -0.002244291 0.001614387 -0.000905191 -0.002453414 -0.001690124 0.000949664 0.003016049 0.008681298 0.002334117 0.003381235 0.001991250 -0.000458841 0.001340327 -0.000598392 0.000069541 -0.001384823 0.001369813 0.001421818 -0.000424253 0.010753336 0.005029082 -0.006271158 -0.002083362 -0.002004701 0.001550687 -0.013431138 -0.000796564 0.003639185 0.000098610 0.000121738 -0.001830000 0.007572326 -0.000763268 -0.006098230 0.005964406 -0.002976403 0.000784492 0.000076909 -0.000168528 -0.002138379 0.003851566 -0.001852466 -0.002894629 0.000686128 0.000694992 0.000150677 -0.001023434 0.000130133 0.000091621 0.000637639 -0.000185875 0.000896288 -0.000856300 -0.000620601 0.001197661 -0.000066839 -0.003508606 0.005239438 0.003480880 0.006028499 0.001016770 -0.006053506 0.001064131 -0.002627257 -0.005565107 -0.003530724 0.000764746 0.003999493 -0.002871935 -0.004425591 0.003213974 0.001068273 0.005572023 -0.000115989 -0.005184851 0.005164598 -0.002864755 -0.002517812 -0.005948271 0.007089793 0.001716244 -0.001512058 0.015569808 0.004492167 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -695.944557977384 -695.944565541513 -0.000007564129 -695.944565500923 0.000000040590 -695.944565590949 -0.000000090027 -695.944565595735 -0.000000004786 -695.944565598239 -0.000000002504 -695.944565598385 -0.000000000146 -695.944565598402 -0.000000000018 -695.944565598 8 6.922261961438e+02 -3.882631547533e+03 1.362329408920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905012. IVT= 161198 IEndB= 161198 NGot= 939524096 MDV= 664728133 LenX= 664728133 LenY= 664681036 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= 23436 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.778655 -14.009368 -13.950702 -9.995993 -9.953943 -9.921049 -9.900993 -9.897578 -9.896369 -9.887903 -9.886840 -9.879324 -9.877519 -9.872795 -9.869853 -9.867552 -0.960732 -0.848035 -0.793801 -0.725761 -0.706581 -0.692875 -0.662274 -0.645560 -0.630269 -0.579609 -0.569302 -0.557041 -0.526673 -0.521020 -0.505889 -0.486911 -0.479865 -0.439124 -0.426179 -0.409110 -0.399189 -0.391791 -0.387246 -0.382146 -0.377144 -0.368919 -0.361700 -0.353209 -0.351534 -0.341507 -0.328784 -0.326209 -0.314914 -0.311707 -0.307431 -0.298866 -0.297407 -0.292211 -0.287027 -0.279014 -0.278408 -0.275125 -0.270587 -0.267765 -0.261365 -0.220645 -0.182348 -0.170765 0.016998 0.045972 0.053930 0.081112 0.089028 0.093592 0.107356 0.107902 0.116282 0.124084 0.127111 0.131191 0.136909 0.140593 0.143799 0.147472 0.151190 0.154450 0.158064 0.160209 0.172317 0.173299 0.175446 0.176133 0.178105 0.181478 0.185409 0.189142 0.191359 0.194274 0.194990 0.204370 0.211368 0.217070 0.221500 0.224876 0.229596 0.233585 0.239103 0.241741 0.247311 0.247969 0.259180 0.262981 0.275369 0.275572 0.280764 0.288795 0.290775 0.297309 0.304533 0.308773 0.310261 0.311328 0.316664 0.326691 0.331956 0.336993 0.341526 0.351207 0.366505 0.373221 0.378541 0.393157 0.395941 0.405847 0.419498 0.421520 0.432629 0.436331 0.445680 0.451595 0.465453 0.472945 0.485338 0.490363 0.498408 0.518975 0.522519 0.537867 0.564282 0.569413 0.593206 0.677718 0.691985 0.716096 0.748368 0.774137 0.780984 0.813595 0.841639 0.857785 0.859105 0.868489 0.888254 0.891943 0.931903 0.944404 0.953568 0.963104 0.982810 0.984083 0.990344 1.002908 1.021472 1.023583 1.030116 1.042681 1.062309 1.070233 1.075567 1.084872 1.091484 1.093141 1.100929 1.123276 1.124595 1.132257 1.135385 1.153334 1.161793 1.170562 1.179734 1.206234 1.222975 1.229748 1.249105 1.255938 1.319274 1.333611 1.406181 1.415756 1.448194 1.498710 1.555206 1.744101 22.411604 22.481496 22.496475 22.518535 22.569455 22.597177 22.614258 22.633137 22.651416 22.659077 22.664870 22.676253 22.685959 31.504975 31.598267 41.544966 29.116588 22.046339 22.046534 15.959439 15.959289 15.959142 15.959172 15.957187 15.958835 15.959190 15.957738 15.957772 15.957807 15.958313 15.958963 15.957849 2.402974 2.043292 1.910155 1.406288 1.391735 1.396151 1.507795 1.494745 1.465966 1.569837 1.492271 1.457020 1.237143 1.377987 1.321379 1.394175 1.658704 0.939123 1.236888 1.137600 1.073848 1.041589 1.117944 1.133970 1.059381 1.072664 1.063697 1.169719 1.159062 1.169558 1.155647 1.142259 1.281084 1.146317 1.349852 1.191270 1.171426 1.338591 1.070762 1.588278 1.184421 1.238639 1.606760 1.305785 1.076042 2.042927 1.826853 1.823369 2.023095 1.595676 1.755479 1.114281 1.056781 1.009304 1.053978 1.002392 1.307975 1.111337 1.228466 1.164763 1.108639 1.145774 1.134056 1.160441 1.135281 1.222223 1.323469 1.152416 1.281798 0.907134 1.227512 1.203182 1.252404 1.062888 1.112900 1.242544 1.138712 1.234065 1.251397 1.092575 1.165255 1.036845 1.539831 1.419229 1.318603 1.578705 1.377453 1.443129 1.525155 1.690547 1.447495 1.263369 1.149231 1.304290 1.209866 1.445352 1.407514 1.347708 1.464530 1.710215 1.404045 1.345652 1.405093 1.468597 1.830161 1.505549 1.404780 1.691048 1.585596 1.907508 1.631327 1.328896 1.637314 2.028631 2.068292 2.097289 1.839579 2.211264 2.200526 2.212576 2.655027 2.520227 2.421410 2.212718 2.458611 1.998363 2.489845 2.381906 1.780293 1.789404 2.118447 2.257968 2.234450 2.215034 2.301658 2.394318 2.301969 2.681377 2.756759 2.872751 2.764865 2.862316 2.997184 2.907941 3.017596 2.887269 2.965163 3.018737 2.979224 3.024618 2.963511 2.835365 2.726760 2.784415 2.822900 2.801617 2.597596 2.639619 2.591988 2.679106 2.661517 2.580035 2.577644 2.619042 2.674359 2.613097 2.652782 2.648704 2.682805 2.621847 2.694134 2.686016 2.661970 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1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|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|44 H 1S|2S 1.13236 0.85936 0.94488 0.89830 0.97510 1.26554 1.18143 0.18170 0.45244 0.39536 1.15911 0.83123 0.81819 0.71632 0.96818 1.02818 1.12371 0.14243 0.24151 0.35464 1.15962 0.83051 0.86440 0.74895 1.05158 0.96740 0.93942 0.21903 0.15877 0.18988 1.17430 0.81425 0.72627 0.60676 0.88020 0.87119 0.90636 0.12982 0.07347 0.15995 1.17434 0.81424 0.73389 0.63422 0.82001 0.90650 0.89844 0.13434 0.14150 0.15545 1.17431 0.81432 0.72524 0.59946 0.88664 0.86981 0.89223 0.16310 0.08966 0.13516 1.17429 0.81421 0.72652 0.61358 0.86544 0.89275 0.90625 0.06756 0.14961 0.16246 1.17434 0.81423 0.72913 0.60218 0.87865 0.87190 0.89393 0.12502 0.12613 0.14720 1.17444 0.81416 0.74587 0.62133 0.78068 0.93318 0.86126 0.04758 0.16521 0.14857 1.17432 0.81424 0.73114 0.65899 0.95322 0.80677 0.87197 0.19818 0.09595 0.14636 1.17449 0.81439 0.78816 0.20176 0.81716 0.83707 0.84517 0.06079 0.09646 0.10467 1.17430 0.81432 0.72398 0.60705 0.86145 0.89419 0.89554 0.07782 0.13828 0.15646 1.17430 0.81432 0.72581 0.59528 0.86970 0.88792 0.89502 0.11247 0.11104 0.14114 1.17427 0.81437 0.72537 0.68577 0.90746 0.89455 0.89669 0.21136 0.18456 0.19175 1.17426 0.81437 0.72521 0.68495 0.89422 0.89129 0.91504 0.18386 0.18152 0.22021 1.17427 0.81437 0.72502 0.68358 0.91213 0.88459 0.90017 0.22718 0.16923 0.20264 0.51241 0.30219 0.50948 0.24719 0.51509 0.28742 0.51066 0.24621 0.51452 0.29145 0.51415 0.30078 0.51133 0.27796 0.51132 0.27758 0.51320 0.30104 0.51319 0.29065 0.51321 0.26671 0.51664 0.30105 0.51545 0.28711 0.51375 0.27359 0.49978 0.19556 0.51376 0.29446 0.51367 0.29245 0.51236 0.27057 0.51404 0.30118 0.51041 0.27354 0.51146 0.27646 0.51069 0.28128 0.51058 0.27611 0.51111 0.27152 0.51053 0.27690 0.51105 0.28504 0.51150 0.27625 0.51105 0.28271 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O N N 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 H H H H H H H -0.286482 -0.383510 -0.129573 -0.342574 -0.412921 -0.349935 -0.372677 -0.362725 -0.292283 -0.451151 0.259875 -0.343397 -0.327007 -0.686154 -0.684933 -0.693184 0.185405 0.243334 0.197488 0.243127 0.194030 0.185067 0.210702 0.211104 0.185761 0.196157 0.220080 0.182309 0.197446 0.212657 0.304655 0.191782 0.193883 0.217074 0.184785 0.216050 0.212083 0.208029 0.213308 0.217368 0.212562 0.203901 0.212243 0.206241 0.00000 1.10498883e+00 4.68988977e-01 -6.81568792e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8086 1.1921 -1.7324 3.5086 -98.3857 -99.1236 -102.8240 -0.4466 -0.9176 -2.7449 1.7254 0.9875 -2.7129 -0.4466 -0.9176 -2.7449 35.7483 -17.5631 -59.7678 7.8523 -5.4205 -24.2789 2.0733 -10.2130 -22.8828 7.4452 -4499.0562 -4341.5949 -574.2906 287.9715 176.1171 292.4397 -141.2375 169.8223 -110.4544 -1483.0193 -845.3779 -811.8043 -46.1106 53.2384 104.2747 0 -695.9445656 5.116E-9 4.014E-6 1.2827889,0.7341835,-2.0169723,-0.3320077,-0.6822263,-2.0407726 C01 [X(C13H28N2O1)] 1.1049888 0.468989 -0.6815688 @ 0.000000007 -0.000002623 0.000002948 -0.000003365 -0.000002655 -0.000010037 0.000014265 -0.000013346 0.000001440 -0.000004477 0.000002953 0.000005352 -0.000002533 -0.000002823 0.000001840 0.000000712 -0.000002827 -0.000003413 -0.000001629 0.000000628 0.000001018 -0.000000886 -0.000011107 -0.000010931 0.000001798 -0.000002837 0.000002093 -0.000004054 0.000026337 -0.000003810 -0.000011659 0.000005954 0.000004354 -0.000000653 0.000003331 -0.000001346 0.000000929 0.000006226 0.000003917 -0.000000409 0.000000884 0.000003260 0.000003732 0.000000037 -0.000000115 -0.000001050 -0.000006582 -0.000004372 0.000000624 0.000000189 -0.000000668 0.000001267 -0.000000698 -0.000000259 0.000000071 -0.000000135 0.000002019 0.000000133 0.000000750 0.000001209 0.000000367 0.000000155 0.000001626 -0.000000654 0.000000096 0.000001818 0.000000115 0.000000523 -0.000000684 0.000001652 0.000000944 -0.000002009 -0.000000908 0.000001691 0.000000703 -0.000000842 0.000000721 0.000000892 0.000001011 0.000000324 -0.000000361 0.000001321 0.000000932 -0.000000533 0.000001912 -0.000004361 0.000001923 0.000002743 -0.000004204 -0.000000727 -0.000000497 0.000002523 0.000004952 0.000000398 0.000000354 0.000000670 -0.000000031 0.000001578 -0.000000968 -0.000000255 -0.000001741 -0.000000461 0.000000445 -0.000002419 -0.000001762 -0.000001216 -0.000001746 0.000002182 -0.000000574 0.000000697 0.000002161 -0.000001906 -0.000000520 0.000001506 -0.000000354 0.000000299 -0.000001034 0.000000831 0.000001240 -0.000001229 0.000000565 0.000001015 0.000000060 0.000000981 -0.000001360 -0.000000942 -0.000000144 -0.000000424 -0.000001534 0.000002216 0.000002028 -0.000000748 200.1518999999999 AuxInfo=1/0/N:14,16,15,6,13,12,4,8,7,5,10,9,11,2,3,1/CRV:13.3,15.2/rA:44ONN2CCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;;;s1s7;s3s8;s1s2s3;s7;s8;s6;s12;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000239296 EM64L-G09RevD.01 5-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C13H28N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1518999999999 0 1 AuxInfo=1/0/N:14,16,15,6,13,12,4,8,7,5,10,9,11,2,3,1/CRV:13.3,15.2/rA:44ONN2CCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;;;s1s7;s3s8;s1s2s3;s7;s8;s6;s12;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4138.inp" -scrdir="/scratch/" chk=000239296-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000239296 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 16 14 14 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 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 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 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| 0.000220 0.000057 0.078635 0.026081 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.965777e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1132.1314025202 216 496 216 64 64 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:14,16,15,6,13,12,4,8,7,5,10,9,11,2,3,1/CRV:13.3,15.2/rA:44ONN2CCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;;;s1s7;s3s8;s1s2s3;s7;s8;s6;s12;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.386907 0.000000 2.389068 2.362930 0.000000 4.540159 2.541791 3.356409 0.000000 3.765306 1.475023 2.853667 1.547727 0.000000 4.994248 3.140721 4.430032 1.545290 2.594840 0.000000 2.423565 4.299182 4.749764 6.692756 5.758882 6.871259 0.000000 3.621397 4.488153 2.510986 5.736111 5.012994 6.922217 5.245163 0.000000 1.481325 2.802360 3.699551 5.229342 4.262100 5.434264 1.531349 4.787305 0.000000 2.824744 3.720487 1.478770 4.754094 4.325307 5.786790 4.872035 1.550749 4.241394 0.000000 1.430288 1.395627 1.298102 3.278988 2.495563 4.033134 3.765347 3.313911 2.521532 2.417566 0.000000 3.822950 5.276334 6.137848 7.705271 6.692993 7.718532 1.546756 6.645826 2.553840 6.374165 5.046073 0.000000 4.751253 4.929213 3.065362 5.712967 5.017425 7.103233 6.525154 1.544827 5.860164 2.592268 4.049414 7.848892 0.000000 6.190329 4.571283 5.428219 2.570346 3.965916 1.544208 8.122181 7.896850 6.761042 6.644101 5.252382 9.019456 8.025505 0.000000 4.990479 6.717473 7.294052 9.140920 8.153665 9.166074 2.567467 7.440290 3.930652 7.281105 6.318567 1.543942 8.743761 10.412425 0.000000 5.832423 6.073906 4.476196 7.026315 6.160614 8.438601 7.243233 2.572120 6.739441 3.966578 5.283655 8.431505 1.543599 9.435264 9.203603 0.000000 5.541748 3.463554 4.097301 1.109839 2.165177 2.179192 7.709799 6.289620 6.232674 5.444029 4.207516 8.703408 6.002344 2.790568 10.153940 7.240934 0.000000 4.281610 2.783267 2.785630 1.106175 2.163899 2.190611 6.596477 5.153796 5.241690 4.025121 3.026970 7.771193 5.200395 2.826804 9.119838 6.627376 1.780193 0.000000 4.463294 2.096204 3.885363 2.191547 1.108241 2.840421 6.152590 5.893268 4.635339 5.338998 3.359657 6.868186 5.829221 4.266547 8.379862 6.817212 2.525169 3.088644 0.000000 4.007663 2.084272 2.592737 2.175060 1.103737 3.530267 6.076113 4.385404 4.667617 3.951134 2.643390 7.097090 4.130240 4.741935 8.495723 5.207473 2.453254 2.483582 1.794171 0.000000 4.300267 2.827865 4.207817 2.180964 2.846515 1.109509 6.022965 6.699299 4.661892 5.479849 3.598959 6.852933 7.119928 2.176018 8.261002 8.474626 3.095121 2.532753 3.193201 3.852334 0.000000 5.525658 3.462687 5.152571 2.183278 2.816487 1.110660 7.186782 7.585902 5.713728 6.577378 4.608444 7.851055 7.705436 2.182117 9.348557 8.938206 2.541950 3.103743 2.608923 3.806561 1.780703 0.000000 2.627033 4.723000 4.933556 6.910360 6.190714 6.984280 1.106847 5.495876 2.161353 4.909964 4.046833 2.187286 6.883814 8.088858 2.810348 7.721937 7.975069 6.687746 6.695368 6.561475 6.049615 7.416048 0.000000 2.641163 4.647853 4.683865 7.066283 6.042760 7.459455 1.106790 4.639296 2.158533 4.557211 3.910673 2.188515 5.950600 8.725549 2.806919 6.507013 8.027308 6.895794 6.497700 6.163608 6.697384 7.818844 1.778503 0.000000 4.304165 5.495012 3.448962 6.730236 6.086700 7.873522 5.652723 1.110592 5.458567 2.172403 4.236344 7.062132 2.180665 8.772339 7.656025 2.822364 7.294500 6.062510 6.986926 5.481547 7.594618 8.590169 5.783505 4.932542 0.000000 3.232312 4.239075 2.773384 5.913335 4.943779 7.020427 4.510687 1.109184 4.135427 2.178168 3.156990 5.805540 2.184331 8.155432 6.596803 2.790110 6.531610 5.500353 5.690092 4.384445 6.727417 7.564520 4.933360 3.818249 1.781486 0.000000 2.128819 2.696617 3.865129 5.231172 4.011635 5.573800 2.192129 4.816643 1.108525 4.540531 2.713359 2.832154 5.686741 7.017081 4.262188 6.406763 6.127413 5.401802 4.202746 4.317521 4.962993 5.697949 3.095282 2.519621 5.590668 4.027166 0.000000 2.136210 2.853743 4.201937 5.046028 4.261740 4.935439 2.176635 5.684004 1.112668 4.930564 2.940885 2.798250 6.698239 6.221764 4.234953 7.677970 6.087866 5.163787 4.527386 4.904652 4.056222 5.142865 2.514236 3.084464 6.389341 5.132101 1.806656 0.000000 3.770818 4.428706 2.093335 4.915254 4.796600 5.979277 5.870193 2.174350 5.232480 1.107658 3.231764 7.392433 2.809625 6.606093 8.270061 4.255659 5.492316 4.015653 5.871509 4.384383 5.768673 6.872140 5.790623 5.590924 2.514152 3.086187 5.583148 5.819263 0.000000 2.452223 4.012706 2.159077 5.320030 4.902855 6.125190 4.208971 2.176678 3.847075 1.109004 2.620553 5.751299 3.529064 6.976752 6.528194 4.745667 6.143473 4.599080 5.883215 4.722138 5.625823 6.929154 4.067615 3.913735 2.443592 2.512990 4.368365 4.536857 1.792673 0.000000 2.550387 1.019630 3.234529 3.008983 2.147103 3.106568 4.016261 5.310958 2.498216 4.492618 2.080325 4.789463 5.880586 4.574353 6.283345 6.985595 3.978444 3.386276 2.397172 2.977539 2.560864 3.262097 4.426694 4.584236 6.263540 4.964422 2.478619 2.190265 5.229302 4.586972 0.000000 4.131353 5.314148 6.465910 7.595962 6.703641 7.390067 2.184479 7.327550 2.789939 6.864604 5.279749 1.109417 8.502311 8.638582 2.180302 9.205617 8.613959 7.734265 6.804444 7.265567 6.470653 7.458075 2.539420 3.102382 7.813003 6.559496 3.170933 2.573631 7.832947 6.246267 4.645745 0.000000 4.137581 5.241333 6.274697 7.731914 6.560829 7.833783 2.183731 6.709304 2.782788 6.616223 5.172202 1.109250 7.765475 9.230976 2.180234 8.213329 8.656055 7.909767 6.602552 6.902829 7.073317 7.850904 3.100915 2.544042 7.207425 5.768137 2.605303 3.126442 7.685922 6.147372 4.788864 1.776699 0.000000 4.543406 4.210075 2.684557 4.848933 4.087919 6.289718 6.462947 2.169920 5.572357 2.792354 3.589349 7.722871 1.106673 7.267075 8.774337 2.189220 5.063696 4.477686 4.839601 3.122754 6.409125 6.810431 6.903507 6.025272 3.087312 2.547853 5.290128 6.314036 3.095953 3.819621 5.199170 8.283431 7.565154 0.000000 5.380532 5.508807 3.428771 5.880475 5.460478 7.291022 7.305847 2.174832 6.624904 2.831456 4.603217 8.701387 1.109509 8.024034 9.583317 2.183508 6.081345 5.224691 6.351813 4.580272 7.371392 7.989317 7.540831 6.776545 2.511319 3.094267 6.563110 7.391378 2.595083 3.804502 6.484245 9.309488 8.701448 1.772173 0.000000 6.049944 4.754750 5.143583 2.827430 4.285600 2.195472 8.087940 7.536439 6.815603 6.191487 5.147078 9.118798 7.720242 1.106014 10.436969 9.195310 3.138692 2.633608 4.826183 4.935906 2.540343 3.106907 7.940551 8.636883 8.321983 7.915258 7.192899 6.356457 6.010183 6.490014 4.870754 8.798267 9.425887 7.075565 7.603845 0.000000 6.739643 5.235551 6.287948 3.536091 4.792487 2.205722 8.462026 8.783143 7.158109 7.483304 5.966040 9.238683 9.013463 1.105711 10.608680 10.426346 3.812148 3.839041 4.967278 5.670834 2.522346 2.533895 8.370865 9.171325 9.639606 8.986684 7.473344 6.472802 7.485855 7.700786 5.041133 8.734195 9.497332 8.270340 9.044274 1.788369 0.000000 6.983882 5.166942 5.953787 2.838852 4.275942 2.197513 8.996121 8.348327 7.581940 7.193842 5.907969 9.897445 8.278105 1.106423 11.324062 9.639365 2.604992 3.197472 4.469426 4.912518 3.103584 2.544463 9.032280 9.542212 9.253356 8.651471 7.726931 7.105156 7.088966 7.659112 5.280161 9.552824 10.029670 7.455665 8.219142 1.785177 1.787952 0.000000 5.142744 6.985024 7.297150 9.459369 8.395974 9.653633 2.830530 7.070805 4.250665 7.121385 6.449635 2.197173 8.367232 10.929658 1.106008 8.675397 10.438634 9.382819 8.671952 8.599147 8.802792 9.878236 3.171495 2.617875 7.184524 6.186257 4.471324 4.797268 8.122121 6.388862 6.696521 3.106413 2.545099 8.500217 9.231360 10.910177 11.220338 11.803062 0.000000 5.939589 7.473355 8.251745 9.897100 8.876258 9.839650 3.532267 8.450230 4.749553 8.320017 7.216207 2.202340 9.703557 11.106810 1.105199 10.106190 10.895029 9.961935 8.991414 9.262120 8.937705 9.923389 3.826009 3.823463 8.695067 7.563825 4.956321 4.924446 9.325017 7.600129 6.955947 2.526208 2.525674 9.686735 10.578836 11.206486 11.238890 12.013362 1.787302 0.000000 5.138960 7.041219 7.464285 9.349176 8.509699 9.296465 2.832265 7.663940 4.256478 7.355137 6.537849 2.197892 9.059694 10.432743 1.106089 9.625673 10.404728 9.235838 8.828411 8.895526 8.324911 9.568442 2.623451 3.166776 7.795954 6.934664 4.825498 4.456025 8.263375 6.485845 6.595474 2.545562 3.106823 9.149607 9.810588 10.371185 10.579972 11.399711 1.785541 1.787283 0.000000 6.312710 6.878735 5.102435 7.893755 7.086618 9.272793 7.565880 2.836876 7.255685 4.296635 5.939943 8.778426 2.200636 10.223116 9.392253 1.107145 8.160457 7.398232 7.799602 6.179132 9.238879 9.836758 7.959918 6.736580 2.635208 3.135858 7.021314 8.241377 4.495483 4.923207 7.761630 9.615663 8.631591 3.114916 2.554976 9.898675 11.202127 10.474103 8.776602 10.321425 9.751669 0.000000 6.703757 6.632208 5.133460 7.293268 6.486769 8.775128 8.214735 3.536647 7.602135 4.789365 5.993123 9.372968 2.204191 9.715231 10.204165 1.106033 7.341762 6.947042 7.074644 5.447697 8.942537 9.230158 8.724742 7.519745 3.831157 3.814220 7.198735 8.491329 4.944461 5.671225 7.581708 10.114455 9.095097 2.544116 2.530415 9.509710 10.747672 9.796003 9.692334 11.080306 10.660334 1.787653 0.000000 5.623260 5.887793 4.637532 7.152688 6.084883 8.503936 6.765232 2.842871 6.314871 4.279577 5.196140 7.817896 2.197613 9.636993 8.576390 1.106941 7.424458 6.887875 6.616768 5.182052 8.489626 8.899797 7.370899 5.991545 3.204100 2.607673 5.851114 7.295359 4.810376 4.947154 6.723828 8.633441 7.490409 2.552345 3.109487 9.497493 10.584497 9.880649 8.016189 9.414992 9.099394 1.785845 1.787540 0.000000 C13H28N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:14,16,15,6,13,12,4,8,7,5,10,9,11,2,3,1/CRV:13.3,15.2/rA:44ONN2CCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;;;s1s7;s3s8;s1s2s3;s7;s8;s6;s12;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s2;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3572986 0.2692316 0.1675342 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= 11628 NPrTT= 57036 LenC2= 10129 LenP2D= 31151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.23D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 206 206 206 206 206 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -695.487072811261 -695.547458018487 -0.060385207227 -695.834794054667 -0.287336036180 -694.811619845863 1.023174208804 -695.826087832030 -1.014467986166 -695.943673185476 -0.117585353446 -695.944262291864 -0.000589106388 -695.944431910095 -0.000169618232 -695.944442482519 -0.000010572423 -695.944520738401 -0.000078255882 -695.944520788361 -0.000000049960 -695.944520892151 -0.000000103789 -695.944521001131 -0.000000108980 -695.944521009440 -0.000000008309 -695.944521009912 -0.000000000472 -695.944521009972 -0.000000000060 -695.944521009998 -0.000000000027 -695.944521010 17 6.922264317802e+02 -3.882632214627e+03 1.362329859316e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905380. IVT= 161566 IEndB= 161566 NGot= 939524096 MDV= 664727765 LenX= 664727765 LenY= 664680668 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= 23436 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279756513. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 9.73D-15 1.00D-09 XBig12= 1.70D+02 6.29D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 9.73D-15 1.00D-09 XBig12= 4.17D+01 1.90D+00. 132 vectors produced by pass 2 Test12= 9.73D-15 1.00D-09 XBig12= 6.64D-02 2.24D-02. 130 vectors produced by pass 3 Test12= 9.73D-15 1.00D-09 XBig12= 1.06D-05 2.45D-04. 49 vectors produced by pass 4 Test12= 9.73D-15 1.00D-09 XBig12= 3.21D-10 1.80D-06. 3 vectors produced by pass 5 Test12= 9.73D-15 1.00D-09 XBig12= 1.17D-14 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 578 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.433 3.664 177.612 -2.451 8.253 136.684 250.594 18.858 265.927 -2.885 28.690 230.873 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2785.300S Mon Feb 5 04:20:15 2018 -18.77864 -14.00936 -13.95067 -9.99597 -9.95394 -9.92105 -9.90099 -9.89758 -9.89636 -9.88790 -9.88684 -9.87932 -9.87752 -9.87279 -9.86985 -9.86755 -0.96072 -0.84803 -0.79379 -0.72576 -0.70658 -0.69287 -0.66227 -0.64556 -0.63027 -0.57961 -0.56930 -0.55704 -0.52667 -0.52102 -0.50589 -0.48691 -0.47986 -0.43912 -0.42617 -0.40911 -0.39918 -0.39179 -0.38724 -0.38214 -0.37714 -0.36892 -0.36170 -0.35321 -0.35153 -0.34151 -0.32878 -0.32621 -0.31491 -0.31171 -0.30743 -0.29886 -0.29741 -0.29221 -0.28703 -0.27901 -0.27841 -0.27512 -0.27058 -0.26776 -0.26137 -0.22064 -0.18233 -0.17075 0.01701 0.04598 0.05394 0.08111 0.08903 0.09360 0.10736 0.10791 0.11628 0.12409 0.12711 0.13119 0.13691 0.14060 0.14380 0.14748 0.15119 0.15446 0.15807 0.16022 0.17232 0.17330 0.17544 0.17613 0.17811 0.18148 0.18541 0.18914 0.19136 0.19428 0.19499 0.20437 0.21137 0.21708 0.22151 0.22488 0.22960 0.23359 0.23911 0.24175 0.24732 0.24797 0.25920 0.26299 0.27537 0.27559 0.28078 0.28879 0.29077 0.29731 0.30454 0.30878 0.31027 0.31132 0.31667 0.32669 0.33197 0.33698 0.34156 0.35120 0.36650 0.37324 0.37854 0.39318 0.39594 0.40585 0.41950 0.42153 0.43265 0.43634 0.44569 0.45161 0.46547 0.47296 0.48534 0.49038 0.49840 0.51898 0.52252 0.53786 0.56430 0.56941 0.59323 0.67772 0.69202 0.71610 0.74838 0.77414 0.78102 0.81361 0.84167 0.85780 0.85912 0.86849 0.88826 0.89194 0.93192 0.94441 0.95357 0.96311 0.98282 0.98409 0.99035 1.00291 1.02148 1.02358 1.03012 1.04269 1.06231 1.07024 1.07557 1.08489 1.09148 1.09314 1.10093 1.12328 1.12461 1.13226 1.13540 1.15334 1.16180 1.17057 1.17974 1.20623 1.22298 1.22975 1.24911 1.25593 1.31928 1.33366 1.40619 1.41576 1.44821 1.49872 1.55526 1.74412 22.41163 22.48150 22.49648 22.51854 22.56946 22.59718 22.61427 22.63314 22.65142 22.65908 22.66488 22.67626 22.68597 31.50499 31.59829 41.54498 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O N N 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 H H H H H H H -0.286551 -0.383478 -0.129696 -0.342517 -0.413111 -0.349891 -0.372623 -0.362684 -0.292299 -0.451088 0.260097 -0.343458 -0.326953 -0.686195 -0.684917 -0.693267 0.185401 0.243330 0.197530 0.243168 0.194023 0.185051 0.210703 0.211077 0.185756 0.196135 0.220066 0.182299 0.197430 0.212617 0.304640 0.191801 0.193899 0.217068 0.184776 0.216061 0.212091 0.208037 0.213306 0.217373 0.212563 0.203920 0.212250 0.206259 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 O N N C C C C C C C C C C C C C -0.286551 -0.078838 -0.129696 0.086214 0.027587 0.029184 0.049157 0.019207 0.110066 -0.041041 0.260097 0.042243 0.074892 -0.050007 -0.041675 -0.070838 0.00000 -6.35469870e-01 -1.06475621e+00 -6.06448818e-01 1.80432738e+02 3.66430049e+00 1.77611697e+02 -2.45107190e+00 8.25278432e+00 1.36684235e+02 -10.4444 -4.8592 -0.0008 -0.0004 0.0004 2.4246 11.5936 17.1629 28.6742 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.0977 16.8445 28.5581 44.8180 49.0526 67.0768 67.8882 78.2791 88.1584 108.2722 122.0586 130.6090 146.8320 167.2637 193.0275 227.6000 234.9334 236.7893 237.8446 264.1472 287.7737 316.1260 338.6139 370.4220 392.8461 425.7197 499.2390 518.8279 550.7254 612.3559 662.3186 721.7230 743.5114 745.0255 758.8945 814.9826 818.8005 829.1830 851.5949 860.9730 902.1934 933.7682 938.9429 945.6140 965.0779 972.4884 988.0025 1030.2027 1038.9635 1046.8586 1071.8676 1083.0548 1093.0880 1115.6493 1120.3826 1122.8993 1133.7155 1141.8698 1148.1472 1206.1394 1212.4765 1227.9428 1237.4198 1254.8792 1262.1959 1272.4581 1281.0782 1284.9292 1285.6651 1287.4920 1304.8934 1310.9554 1337.5713 1345.1558 1347.5168 1357.8354 1363.9712 1377.5041 1388.6368 1389.0929 1393.4863 1440.4454 1456.8091 1462.5441 1468.0405 1471.9161 1474.2233 1474.2871 1476.1108 1476.4544 1478.2408 1478.5946 1479.9587 1485.1269 1486.3932 1486.9404 1491.6628 1672.3197 2930.6570 2953.5719 2956.1727 2966.2030 2966.2602 2968.9682 2972.6832 2974.5281 2974.8439 2976.4138 2987.9399 2995.8610 3001.5489 3007.4847 3008.4236 3011.5527 3023.9692 3037.5699 3049.6187 3060.7493 3065.7434 3066.5348 3069.1679 3070.4919 3072.9637 3075.1871 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