Gaussian 09 GINC-KIMIK2024 CBGUSER 000201837 EM64L-G09RevD.01 8-Nov-2017 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 210.1665999999999 0 1 AuxInfo=1/0/N:16,17,4,3,6,5,10,12,14,15,9,8,7,11,13,2,1/E:(1,2)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:38O1NCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s7;s8;s9;s10s11;s1s11;s13;s2s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28198.inp" -scrdir="/scratch/" chk=000201837.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 000201837 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 16 14 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 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 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 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 (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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 13 14 14 14 15 15 16 16 16 17 17 17 13 15 16 17 4 5 18 19 6 20 21 7 22 23 8 24 25 8 9 10 11 26 12 27 12 13 28 14 15 29 30 31 32 33 34 35 36 37 38 1.2156 1.4994 1.4936 1.4935 1.5321 1.5338 1.1076 1.1057 1.5338 1.1076 1.1057 1.5046 1.1096 1.1116 1.5038 1.1092 1.1122 1.4091 1.4012 1.4055 1.4024 1.0948 1.3941 1.0888 1.4016 1.4959 1.0895 1.5107 1.5381 1.1085 1.1126 1.1106 1.1137 1.1018 1.0996 1.1023 1.0999 1.1018 1.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 16 4 4 4 5 5 18 3 3 3 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 8 6 6 7 7 7 11 8 8 12 9 9 12 10 10 11 1 1 11 13 13 13 15 15 29 2 2 2 14 14 31 2 2 2 33 33 34 2 2 2 36 36 37 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 8 9 9 7 10 10 11 26 26 12 27 27 12 13 13 11 28 28 11 14 14 15 29 30 29 30 30 14 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 110.6397 111.0825 110.1948 110.5659 109.9138 110.3749 109.8218 109.9503 106.1192 110.5707 109.8644 110.3869 109.828 109.9442 106.1524 113.047 109.4759 109.7068 110.1869 108.47 105.6864 113.1743 109.5169 109.6347 110.2949 108.2865 105.6512 121.8836 118.7775 119.3279 121.8764 118.682 119.4235 121.0482 120.3405 118.6106 120.8555 119.708 119.4365 119.3839 117.7684 122.8456 119.9588 119.3344 120.7055 120.8771 121.7923 117.325 111.6395 110.1801 110.2746 110.4433 108.9764 105.1219 108.3606 113.7888 109.9136 110.0465 108.8291 105.8008 109.0059 114.9879 108.9099 108.2782 106.9252 108.4388 114.9036 108.8599 109.1851 108.2825 108.2399 107.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 17 17 17 15 15 15 17 17 17 15 15 15 16 16 16 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 22 22 23 23 4 4 24 24 25 25 5 5 9 9 5 5 8 8 6 6 7 7 7 7 26 26 8 8 27 27 9 9 13 13 9 9 12 12 1 1 1 11 11 11 13 13 13 29 29 29 30 30 30 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 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 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 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 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 14 31 32 14 31 32 33 34 35 33 34 35 36 37 38 36 37 38 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 8 9 8 9 8 9 7 10 7 10 7 10 6 10 6 10 11 26 11 26 12 27 12 27 12 13 12 13 11 28 11 28 10 28 10 28 1 14 1 14 15 29 30 15 29 30 2 31 32 2 31 32 2 31 32 -153.2003 84.0474 -34.3896 84.0775 -38.6747 -157.1118 177.8703 -60.3605 61.5448 -58.8923 62.8769 -175.2178 63.3228 -175.0714 -58.4742 -59.6558 61.95 178.5471 61.8798 -59.5068 -176.2394 -59.5284 179.085 62.3524 -176.243 62.3704 -54.3622 -46.661 -169.9068 74.5436 74.8016 -48.4442 -163.9938 -168.7877 67.9666 -47.5831 -46.2678 -169.7738 74.7363 75.1403 -48.3657 -163.8556 -168.4086 68.0854 -47.4045 17.6627 -163.5504 140.5144 -40.6987 -104.2389 74.548 17.2673 -164.2876 140.3443 -41.2106 -104.4961 73.9489 -2.7361 178.8301 178.4835 0.0497 -178.4556 1.8523 0.3629 -179.3293 -178.77 1.1268 -0.2861 179.6108 -0.538 179.958 179.1594 -0.3446 0.1112 179.6958 -179.7859 -0.2013 0.2977 -179.281 179.7753 0.1965 13.8126 -165.3418 -165.6729 15.1727 -2.1603 -125.2636 119.1379 176.9858 53.8826 -61.716 172.5731 -62.4311 53.0789 -64.4735 60.5223 176.0323 50.5246 175.5203 -68.9697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 228 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 38 38 38 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= 10440 NPrTT= 52423 LenC2= 8917 LenP2D= 28640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.98D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00336 0.00440 0.00464 0.00575 0.00591 0.00617 0.00732 0.01130 0.01300 0.01577 0.01700 0.02050 0.02052 0.02083 0.02088 0.02130 0.02188 0.02709 0.03049 0.03274 0.04049 0.04077 0.04316 0.04516 0.04909 0.05283 0.05306 0.05435 0.05761 0.06047 0.06828 0.06843 0.07238 0.07271 0.07282 0.07907 0.07923 0.09151 0.09286 0.09490 0.09555 0.09573 0.11662 0.12152 0.12758 0.12854 0.15741 0.15965 0.16000 0.16000 0.16001 0.16023 0.16043 0.16059 0.16096 0.17740 0.18401 0.18954 0.19062 0.22228 0.22494 0.23233 0.23714 0.24199 0.24436 0.24743 0.25047 0.25437 0.27994 0.28359 0.28450 0.29078 0.30604 0.31234 0.31404 0.32258 0.32290 0.32357 0.32419 0.32486 0.32578 0.32647 0.32695 0.32797 0.32852 0.32871 0.33019 0.33054 0.33058 0.33418 0.33466 0.33478 0.33625 0.33710 0.33991 0.34194 0.34265 0.34751 0.34953 0.35037 0.39956 0.41391 0.44190 0.45260 0.45631 0.47802 0.89034 RFO step: Lambda=-9.47265810D-08. 1 2 3 0.00126162 0.00000197 0.00000000 0.00000163 0.00000117 0.00000117 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 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 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 2.39743 2.80517 2.79378 2.79159 2.91865 2.91938 2.09500 2.09029 2.91843 2.09480 2.09037 2.88728 2.09132 2.09820 2.88350 2.09235 2.09899 2.69646 2.66903 2.68192 2.67969 2.07292 2.65767 2.07365 2.68652 2.83843 2.06882 2.89386 2.90641 2.09370 2.09629 2.11520 2.08680 2.08836 2.11675 2.08695 2.11819 2.08763 2.08580 1.94896 1.97576 1.94368 1.92436 1.90537 1.93140 1.91827 1.91532 1.86831 1.92305 1.90551 1.93206 1.91830 1.91534 1.86882 1.97642 1.92939 1.89908 1.91044 1.89465 1.84915 1.97686 1.93002 1.89870 1.91160 1.89290 1.84893 2.11844 2.08796 2.07663 2.12122 2.08543 2.07638 2.13086 2.10188 2.05044 2.12230 2.07407 2.08681 2.06857 2.07315 2.14146 2.09160 2.08630 2.10527 2.10605 2.11008 2.06705 1.97233 1.89247 1.90833 1.94381 1.89277 1.84998 1.95376 1.95767 1.89037 1.91300 1.89140 1.85362 1.91326 1.98021 1.91400 1.88317 1.88623 1.88445 1.97379 1.91017 1.92929 1.88524 1.88495 1.87745 -2.86069 1.26361 -0.77645 1.21219 -0.94668 -2.98674 3.05942 -1.11736 0.99121 -0.99611 1.11029 -3.06432 1.06297 -3.11765 -1.05288 -1.15012 0.95244 3.01722 1.10196 -1.00635 -3.05937 -1.00705 -3.11535 1.11481 -3.05897 1.11591 -0.93711 -0.82684 -2.97779 1.28162 1.27443 -0.87652 -2.90030 -2.95861 1.17362 -0.85015 -0.82772 -2.98099 1.27855 1.27290 -0.88037 -2.90402 -2.95949 1.17042 -0.85322 0.30687 -2.85378 2.46822 -0.69242 -1.80410 1.31844 0.30850 -2.85215 2.47187 -0.68878 -1.80105 1.32149 -0.04285 3.11771 3.11768 -0.00495 -3.11631 0.02506 0.00669 -3.13513 -3.12281 0.01956 0.00022 -3.14059 -0.00349 3.13998 3.13832 -0.00140 0.00300 3.13981 -3.13938 -0.00257 -0.00140 -3.13815 3.13824 0.00149 0.05236 -3.09102 -3.08727 0.05253 -0.03318 -2.19693 2.07672 3.11021 0.94646 -1.06308 2.96820 -1.13121 0.88457 -1.17967 1.00410 3.01988 0.84949 3.03326 -1.23414 0.00012 0.00001 0.00002 0.00005 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00003 -0.00005 0.00002 -0.00004 0.00000 0.00002 -0.00001 0.00003 -0.00001 0.00004 -0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00000 -0.00001 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 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00004 0.00002 0.00003 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 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0.00179 0.00192 0.00187 0.00158 0.00172 0.00167 -0.00055 -0.00073 -0.00058 -0.00098 -0.00116 -0.00101 -0.00078 -0.00096 -0.00081 0.00002 -0.00005 0.00009 0.00010 0.00004 0.00003 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00008 0.00000 -0.00002 0.00003 -0.00002 0.00001 0.00005 -0.00001 -0.00003 0.00001 0.00001 0.00002 0.00002 0.00003 0.00005 -0.00002 0.00017 -0.00022 0.00006 -0.00013 0.00006 0.00007 -0.00005 0.00009 -0.00002 0.00011 -0.00003 -0.00002 -0.00034 0.00029 0.00015 0.00009 -0.00011 0.00005 0.00003 -0.00008 0.00002 -0.00019 0.00009 -0.00005 0.00003 0.00001 0.00012 0.00016 -0.00003 0.00000 -0.00004 -0.00013 0.00003 -0.00014 0.00022 -0.00018 0.00001 0.00002 0.00008 0.00004 -0.00001 -0.00003 -0.00012 0.00013 -0.00001 0.00005 -0.00002 -0.00003 0.00005 -0.00005 0.00000 -0.00002 -0.00006 0.00008 -0.00004 -0.00002 0.00005 -0.00002 0.00008 -0.00006 -0.00008 -0.00073 0.00034 0.00024 0.00003 0.00024 0.00019 -0.00008 -0.00021 0.00003 -0.00006 0.00012 0.00002 -0.00013 0.00005 -0.00001 0.00008 0.00000 0.00001 0.00002 0.00018 -0.00010 -0.00007 -0.00005 -0.00202 -0.00214 -0.00211 -0.00218 -0.00231 -0.00228 -0.00075 -0.00083 -0.00089 -0.00051 -0.00059 -0.00065 -0.00078 -0.00089 -0.00082 -0.00068 -0.00079 -0.00073 0.00008 0.00011 -0.00006 0.00005 0.00008 -0.00009 0.00007 0.00010 -0.00007 0.00082 0.00077 0.00075 0.00075 0.00071 0.00069 0.00075 0.00071 0.00069 -0.00113 -0.00121 -0.00133 -0.00112 -0.00120 -0.00132 -0.00096 -0.00104 -0.00116 -0.00073 -0.00088 -0.00068 -0.00083 -0.00074 -0.00089 0.00131 0.00127 0.00150 0.00147 0.00162 0.00158 -0.00035 -0.00032 -0.00020 -0.00017 0.00024 0.00042 0.00010 0.00028 0.00013 -0.00003 0.00009 -0.00007 0.00006 0.00008 -0.00012 -0.00010 0.00007 0.00009 0.00023 0.00025 -0.00014 -0.00017 -0.00016 -0.00019 0.00020 0.00082 0.00022 0.00084 0.00265 0.00295 0.00288 0.00203 0.00233 0.00226 -0.00046 -0.00040 -0.00028 -0.00130 -0.00125 -0.00112 -0.00086 -0.00081 -0.00068 2.39745 2.80512 2.79387 2.79170 2.91869 2.91941 2.09499 2.09029 2.91843 2.09478 2.09036 2.88735 2.09132 2.09818 2.88353 2.09233 2.09900 2.69650 2.66902 2.68190 2.67969 2.07293 2.65770 2.07367 2.68655 2.83848 2.06880 2.89403 2.90619 2.09377 2.09616 2.11527 2.08687 2.08830 2.11684 2.08693 2.11830 2.08761 2.08578 1.94863 1.97605 1.94383 1.92445 1.90526 1.93144 1.91831 1.91524 1.86833 1.92286 1.90560 1.93202 1.91833 1.91536 1.86893 1.97658 1.92936 1.89907 1.91040 1.89452 1.84918 1.97672 1.93025 1.89852 1.91161 1.89292 1.84901 2.11848 2.08795 2.07660 2.12110 2.08556 2.07637 2.13091 2.10186 2.05041 2.12235 2.07402 2.08681 2.06855 2.07309 2.14154 2.09157 2.08629 2.10532 2.10603 2.11016 2.06699 1.97225 1.89174 1.90868 1.94405 1.89280 1.85022 1.95396 1.95759 1.89016 1.91303 1.89134 1.85375 1.91328 1.98009 1.91405 1.88316 1.88631 1.88445 1.97380 1.91019 1.92947 1.88513 1.88488 1.87740 -2.86271 1.26147 -0.77856 1.21001 -0.94899 -2.98902 3.05867 -1.11820 0.99032 -0.99662 1.10970 -3.06497 1.06219 -3.11854 -1.05370 -1.15080 0.95165 3.01649 1.10204 -1.00624 -3.05943 -1.00699 -3.11527 1.11473 -3.05890 1.11601 -0.93718 -0.82602 -2.97701 1.28238 1.27518 -0.87581 -2.89961 -2.95786 1.17433 -0.84946 -0.82885 -2.98220 1.27722 1.27177 -0.88158 -2.90534 -2.96045 1.16939 -0.85438 0.30613 -2.85466 2.46754 -0.69326 -1.80484 1.31755 0.30981 -2.85088 2.47338 -0.68731 -1.79943 1.32307 -0.04320 3.11739 3.11747 -0.00512 -3.11607 0.02549 0.00678 -3.13485 -3.12268 0.01953 0.00031 -3.14066 -0.00343 3.14006 3.13820 -0.00150 0.00307 3.13990 -3.13915 -0.00232 -0.00154 -3.13831 3.13808 0.00130 0.05256 -3.09020 -3.08705 0.05337 -0.03052 -2.19399 2.07960 3.11225 0.94878 -1.06082 2.96775 -1.13162 0.88429 -1.18097 1.00285 3.01876 0.84864 3.03246 -1.23482 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000014 0.007631 0.001262 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.599342e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 13 14 14 14 15 15 16 16 16 17 17 17 13 15 16 17 4 5 18 19 6 20 21 7 22 23 8 24 25 8 9 10 11 26 12 27 12 13 28 14 15 29 30 31 32 33 34 35 36 37 38 1.2687 1.4844 1.4784 1.4772 1.5445 1.5449 1.1086 1.1061 1.5444 1.1085 1.1062 1.5279 1.1067 1.1103 1.5259 1.1072 1.1107 1.4269 1.4124 1.4192 1.418 1.0969 1.4064 1.0973 1.4216 1.502 1.0948 1.5314 1.538 1.1079 1.1093 1.1193 1.1043 1.1051 1.1201 1.1044 1.1209 1.1047 1.1038 -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 = -0.0001|-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 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 15 15 16 4 4 4 5 5 18 3 3 3 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 8 6 6 7 7 7 11 8 8 12 9 9 12 10 10 11 1 1 11 13 13 13 15 15 29 2 2 2 14 14 31 2 2 2 33 33 34 2 2 2 36 36 37 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 8 9 9 7 10 10 11 26 26 12 27 27 12 13 13 11 28 28 11 14 14 15 29 30 29 30 30 14 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 111.6674 113.2026 111.3646 110.2579 109.1699 110.6609 109.9089 109.7395 107.0464 110.1827 109.1776 110.6991 109.9108 109.7411 107.0754 113.2406 110.5457 108.8091 109.4601 108.5554 105.9484 113.2657 110.5822 108.7876 109.5264 108.4554 105.9357 121.3776 119.6314 118.9821 121.5369 119.4865 118.9678 122.0895 120.4289 117.4815 121.5989 118.8357 119.5654 118.5205 118.7826 122.6968 119.8401 119.5365 120.6229 120.6678 120.8988 118.4334 113.0062 108.4308 109.3395 111.3721 108.4475 105.996 111.9424 112.1662 108.3101 109.6068 108.3695 106.2048 109.6217 113.4579 109.6642 107.8978 108.0732 107.971 113.0899 109.4445 110.5399 108.0161 107.9996 107.5698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 17 17 17 15 15 15 17 17 17 15 15 15 16 16 16 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 22 22 23 23 4 4 24 24 25 25 5 5 9 9 5 5 8 8 6 6 7 7 7 7 26 26 8 8 27 27 9 9 13 13 9 9 12 12 1 1 1 11 11 11 13 13 13 29 29 29 30 30 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 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 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 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 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 14 31 32 14 31 32 33 34 35 33 34 35 36 37 38 36 37 38 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 8 9 8 9 8 9 7 10 7 10 7 10 6 10 6 10 11 26 11 26 12 27 12 27 12 13 12 13 11 28 11 28 10 28 10 28 1 14 1 14 15 29 30 15 29 30 2 31 32 2 31 32 2 31 -163.9056 72.3998 -44.4871 69.4536 -54.241 -171.1278 175.2917 -64.0202 56.7921 -57.073 63.6151 -175.5725 60.9035 -178.6283 -60.3255 -65.8972 54.5709 172.8737 63.1374 -57.6596 -175.289 -57.6995 -178.4965 63.8741 -175.2662 63.9368 -53.6926 -47.3743 -170.6146 73.4316 73.0194 -50.2209 -166.1748 -169.516 67.2437 -48.7101 -47.425 -170.7982 73.2553 72.9316 -50.4417 -166.3881 -169.5663 67.0604 -48.8861 17.5822 -163.5095 141.4188 -39.6729 -103.3671 75.5413 17.6758 -163.416 141.6279 -39.4639 -103.1924 75.7158 -2.4549 178.6314 178.6298 -0.2839 -178.5515 1.4359 0.3831 -179.6295 -178.9238 1.1209 0.0126 -179.9427 -0.1998 179.9076 179.8124 -0.0801 0.172 179.8976 -179.8731 -0.1474 -0.08 -179.8027 179.8081 0.0854 3.0002 -177.1024 -176.8876 3.0098 -1.9008 -125.875 118.987 178.202 54.2279 -60.9101 170.0656 -64.8137 50.6819 -67.5903 57.5305 173.0261 48.6725 173.7932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1665999999999 AuxInfo=1/0/N:16,17,4,3,6,5,10,12,14,15,9,8,7,11,13,2,1/E:(1,2)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:38O1NCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s7;s8;s9;s10s11;s1s11;s13;s2s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.218507 0.000000 6.509444 9.986872 0.000000 7.073437 10.076550 1.532142 0.000000 5.107346 8.744662 1.533763 2.520096 0.000000 6.495362 9.064355 2.520240 1.533849 2.998643 0.000000 4.190842 7.457991 2.534363 2.886070 1.504570 2.546657 0.000000 5.015044 7.633592 2.885136 2.535695 2.547383 1.503849 1.409150 0.000000 2.793608 6.253024 3.814565 4.280153 2.501368 3.819959 1.401185 2.425541 0.000000 4.775267 6.657338 4.282448 3.820436 3.825596 2.503158 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3.797628 4.355403 2.475066 2.576928 4.959177 4.332446 0.000000 7.040286 9.525041 2.873657 2.173412 3.580972 1.110740 3.171522 2.152934 4.383237 2.937702 4.835362 4.231238 6.308934 7.146874 8.627047 10.841295 9.822925 2.642866 3.834559 3.085300 2.434927 4.326331 4.348807 1.770597 0.000000 2.465435 6.491990 4.231723 4.964970 2.750207 4.755947 2.183457 3.447603 1.096940 3.895262 2.156313 3.422608 2.669602 4.191235 5.095241 7.459506 7.146892 4.531031 4.891757 5.040094 6.027776 2.548759 2.980998 5.518408 5.271180 0.000000 5.829639 7.223874 4.945132 4.207429 4.746122 2.724438 3.442338 2.172673 3.895945 1.097330 3.440310 2.169098 4.731367 5.042606 6.579379 8.650178 7.255479 5.019860 6.007342 4.509118 4.863566 5.509135 5.265469 2.519623 2.954001 4.992585 0.000000 4.067122 4.736864 6.264504 5.981986 5.469731 4.710943 3.942274 3.450460 3.441484 2.166672 2.192071 1.094770 2.809199 2.642286 4.156020 6.167250 4.846995 6.356441 7.313754 6.154633 6.864999 5.929201 5.900505 4.782234 5.011130 4.334376 2.487521 0.000000 3.169827 2.847720 7.736535 7.659539 6.585485 6.636507 5.187656 5.215344 4.152599 4.214108 2.823084 2.880699 2.155329 1.107941 2.198855 4.263743 2.856146 7.973425 8.671050 7.623138 8.663282 6.862115 6.763074 6.753151 7.105960 4.592560 4.719761 2.354188 0.000000 3.144629 2.657322 7.749561 7.843766 6.686055 6.721731 5.276661 5.303966 4.227900 4.290886 2.885897 2.945200 2.168130 1.109310 2.162356 3.955282 3.336896 7.740514 8.739438 8.051288 8.795125 6.789189 7.123250 7.001293 6.930485 4.657646 4.788922 2.387687 1.770728 0.000000 2.835484 2.170299 9.079001 9.331137 7.691719 8.555732 6.562025 7.047036 5.230894 6.343630 4.254950 4.974546 2.853835 2.184877 1.119318 2.848894 2.732579 9.336170 9.872122 9.243018 10.404751 7.670691 7.744843 8.851217 9.051585 5.127617 7.044115 4.712330 2.525553 3.090928 0.000000 2.598842 2.110204 8.921049 9.338596 7.598398 8.502416 6.474623 6.989914 5.122291 6.308891 4.165182 4.933465 2.717721 2.157636 1.104289 2.565686 3.402910 8.971996 9.752773 9.455194 10.373989 7.409596 7.879276 8.942319 8.800078 4.989078 7.031547 4.698658 3.090713 2.545866 1.778263 0.000000 6.098063 2.122320 12.156145 12.334222 10.924641 11.269842 9.636445 9.825934 8.386776 8.802518 7.172704 7.434219 5.889013 4.599629 3.405508 1.105111 2.668397 12.182526 13.070074 12.426053 13.325447 10.864539 11.197623 11.481789 11.512933 8.444055 9.200127 6.733687 4.946008 4.583792 3.850547 3.586920 0.000000 5.236272 2.181474 11.653686 11.927123 10.296184 11.037749 9.135638 9.536593 7.796764 8.682309 6.737308 7.278351 5.310924 4.280887 2.798172 1.120138 2.784928 11.797064 12.476622 11.909973 12.976935 10.187150 10.427680 11.307210 11.413507 7.673591 9.244272 6.768851 4.647742 4.675080 2.744547 2.952196 1.799119 0.000000 4.900904 2.122295 11.156279 11.533240 9.877228 10.588156 8.712224 9.103742 7.394336 8.263968 6.345362 6.880468 4.960116 4.001756 2.676588 1.104366 3.395661 11.135892 12.015523 11.681185 12.542012 9.669002 10.188966 10.961134 10.803325 7.291744 8.830329 6.395437 4.698927 4.045166 3.210996 2.314165 1.788333 1.799354 0.000000 5.243733 2.176563 10.852948 10.797777 9.594276 9.823494 8.297777 8.418937 7.141277 7.407430 5.929049 6.104484 4.826054 3.559495 2.795506 2.797926 1.120897 11.137650 11.724217 10.645804 11.817050 9.774613 9.623419 9.855962 10.323739 7.304707 7.793365 5.441066 3.230756 4.090956 2.584681 3.746499 3.134516 2.677937 3.813848 0.000000 6.133070 2.118778 11.519161 11.410251 10.379603 10.260827 8.975388 8.909871 7.887085 7.733797 6.542528 6.461895 5.536910 4.043039 3.419442 2.645645 1.104728 11.661693 12.475882 11.395007 12.368372 10.562361 10.572775 10.259552 10.600820 8.183185 7.951463 5.594443 3.832139 4.090991 3.755828 4.216829 2.392238 3.076204 3.644512 1.800777 0.000000 5.011757 2.131834 9.893155 9.707267 8.789921 8.574590 7.366223 7.242611 6.363083 6.071861 5.007095 4.832481 4.203874 2.755196 2.744603 3.400431 1.103759 10.096723 10.850158 9.654697 10.664466 9.071805 8.955346 8.541881 8.982011 6.770141 6.307502 3.985918 2.216763 2.944672 3.074588 3.771462 3.650797 3.819041 4.231017 1.799808 1.781817 0.000000 1.5072013 0.1599175 0.1474864 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= 204 204 204 204 204 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 10440 NPrTT= 52423 LenC2= 8876 LenP2D= 28474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.36D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 204 204 204 204 204 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -712.845913059926 -712.969287645504 -0.123374585578 -713.109259678338 -0.139972032834 -712.371453659186 0.737806019152 -713.104010715986 -0.732557056800 -713.189887973763 -0.085877257777 -713.190226651956 -0.000338678193 -713.190359710784 -0.000133058829 -713.190367348513 -0.000007637728 -713.190400848522 -0.000033500010 -713.190400988338 -0.000000139816 -713.190401052719 -0.000000064380 -713.190401141998 -0.000000089279 -713.190401156117 -0.000000014119 -713.190401156738 -0.000000000621 -713.190401156779 -0.000000000041 -713.190401156813 -0.000000000034 -713.190401157 17 7.100619022594e+02 -3.950094881039e+03 1.381146958368e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 939524096 MDV= 684473764 LenX= 684473764 LenY= 684428379 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.39777830e-01 8.15580780e-01 2.90371782e-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 8 7 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 0.011255514 -0.075583568 0.001597302 0.009423327 -0.014074535 0.009141074 -0.005735502 -0.004989089 0.000069233 -0.006924837 0.002932248 0.001211837 -0.006097515 -0.010063697 0.002778425 -0.008948662 0.007478923 -0.001720326 0.001516739 -0.005957146 0.001174222 -0.001992419 0.005771511 -0.001055639 -0.001456689 -0.003893316 0.000274996 0.002124507 0.002933584 -0.000936673 0.006903148 -0.008308276 0.000655552 0.005408078 0.010272371 -0.001528044 -0.014635143 0.067172066 -0.000331572 0.008641020 0.003040080 -0.000273810 -0.000744890 0.007593609 -0.010654322 -0.006086253 0.011810881 -0.007887114 -0.005462438 0.009080089 -0.013470562 0.000619020 0.001514006 -0.000998032 -0.000221903 -0.000557583 0.000629063 0.001140017 -0.001157788 0.000760730 -0.000502265 0.000571936 -0.000555547 0.001263722 0.001364876 0.001148079 -0.001428590 0.000095577 -0.000659427 0.001359838 -0.000467681 -0.001157444 -0.001075958 -0.000440919 0.000988622 0.001008050 -0.000888300 0.000153916 -0.002024605 0.005056686 -0.001208466 0.003062649 0.001950796 -0.000390056 -0.001719292 -0.000642319 -0.000233527 0.001277962 -0.002769416 0.001980852 0.002234715 -0.000344236 0.002716850 0.000859612 0.005454621 0.003089830 0.002126200 0.001699007 0.000719456 0.002305107 -0.007372490 0.007504570 -0.000721710 -0.001541499 -0.000912015 0.003011269 -0.008942626 0.005846128 0.001897513 0.001318216 -0.000050140 -0.001659334 0.000883403 0.001581979 0.075583568 0.010633647 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -713.199486764156 -713.199553332939 -0.000066568783 -713.199552081318 0.000001251621 -713.199753897457 -0.000201816139 -713.199753084873 0.000000812583 -713.199754329268 -0.000001244395 -713.199754383211 -0.000000053943 -713.199754399648 -0.000000016438 -713.199754399855 -0.000000000207 -713.199754399976 -0.000000000121 -713.199754399987 -0.000000000011 -713.199754400 11 7.094587932136e+02 -3.928838082106e+03 1.370825245576e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 939524096 MDV= 684473764 LenX= 684473764 LenY= 684428379 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 -18.745112 -13.984081 -9.981911 -9.920008 -9.915670 -9.913513 -9.912088 -9.910575 -9.907422 -9.905891 -9.903948 -9.903761 -9.903118 -9.900092 -9.898516 -9.897940 -9.896745 -0.939482 -0.828987 -0.791040 -0.742650 -0.702121 -0.698712 -0.674452 -0.652737 -0.630489 -0.606961 -0.573280 -0.559524 -0.543482 -0.519196 -0.502878 -0.471672 -0.451191 -0.427632 -0.425055 -0.422806 -0.405005 -0.394406 -0.391929 -0.386631 -0.385465 -0.384661 -0.367156 -0.353323 -0.351103 -0.346974 -0.338761 -0.336365 -0.333543 -0.318779 -0.314608 -0.307707 -0.303943 -0.295618 -0.292519 -0.289712 -0.277812 -0.275266 -0.223218 -0.218101 -0.195842 -0.155199 -0.086538 -0.040797 -0.000213 0.076803 0.083805 0.090422 0.098165 0.100646 0.101819 0.109810 0.111943 0.114681 0.117113 0.128329 0.139331 0.147475 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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 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 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 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 C 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 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 1.13254 0.85916 0.97495 0.87018 1.34514 1.06245 0.95788 0.45139 0.21780 0.35896 1.15941 0.83092 0.83322 0.73231 0.90869 0.97047 1.12541 0.08283 0.14026 0.30037 1.17429 0.81427 0.72159 0.63252 0.87821 0.87342 0.90556 0.13498 0.09289 0.18660 1.17429 0.81427 0.72164 0.63229 0.89287 0.86011 0.90431 0.17000 0.05945 0.18358 1.17425 0.81418 0.72160 0.65855 0.86469 0.89542 0.91772 0.09575 0.18389 0.21060 1.17425 0.81418 0.72180 0.65635 0.86161 0.90140 0.91509 0.09569 0.18562 0.21082 1.17439 0.81379 0.75083 0.45421 0.91783 0.90318 0.75990 -0.09862 -0.15420 0.21042 1.17442 0.81383 0.75582 0.44276 0.91131 0.91372 0.74407 -0.07026 -0.18282 0.20079 1.17437 0.81387 0.74879 0.60565 0.92097 0.95383 0.73969 0.10449 0.24060 0.22265 1.17436 0.81398 0.74776 0.56623 0.91990 0.93282 0.76842 0.03697 0.19489 0.25225 1.17436 0.81383 0.75101 0.47272 0.90436 0.91510 0.78879 -0.08162 -0.26107 0.22916 1.17438 0.81396 0.74969 0.58370 0.93898 0.92178 0.75236 0.09802 0.09231 0.24447 1.17465 0.81371 0.78898 0.37489 0.93466 0.85923 0.65603 0.05239 0.05687 0.18412 1.17423 0.81409 0.72359 0.65151 0.86865 0.90007 0.92194 0.08942 0.17002 0.21088 1.17434 0.81417 0.72959 0.64121 0.81262 0.87033 0.94301 0.03269 0.09518 0.25054 1.17431 0.81431 0.73458 0.68175 0.83611 0.90374 0.93085 0.13374 0.19328 0.21296 1.17430 0.81434 0.73371 0.69045 0.94284 0.87103 0.86040 0.22126 0.15428 0.15787 0.51322 0.28130 0.51492 0.27413 0.51318 0.28045 0.51497 0.27502 0.51300 0.25727 0.51061 0.26797 0.51297 0.26149 0.50988 0.26654 0.51026 0.20997 0.51642 0.24985 0.51838 0.23470 0.51015 0.25477 0.50392 0.24441 0.51005 0.29678 0.51332 0.24977 0.51337 0.26833 0.50897 0.30313 0.51363 0.25750 0.50804 0.30467 0.51322 0.26615 0.51600 0.25852 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 O N 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 -0.230443 -0.083886 -0.414336 -0.412805 -0.536644 -0.536805 0.268268 0.296350 -0.524923 -0.407570 0.293364 -0.369649 0.104457 -0.524403 -0.363678 -0.615631 -0.620477 0.205484 0.210957 0.206370 0.210013 0.229727 0.221420 0.225543 0.223576 0.279779 0.233726 0.246919 0.235076 0.251675 0.193165 0.236907 0.218309 0.187895 0.228869 0.187296 0.220622 0.225484 0.00000 -8.05851218e-01 9.97635584e-01 2.00367763e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0483 2.5357 0.5093 3.2992 -85.8833 -103.8837 -104.9922 3.2162 2.8773 1.0608 12.3698 -5.6307 -6.7391 3.2162 2.8773 1.0608 -19.6628 14.0457 -5.9938 -25.9899 -0.8703 8.8664 -9.0152 -6.9911 -3.9894 10.9238 -8122.5825 -931.9511 -228.4865 -33.4692 -6.4018 -1.2902 -2.8766 -47.8118 -5.9506 -1574.3934 -1502.0315 -197.3860 21.6755 -17.0065 -20.4711 0 -713.1997544 7.422E-9 2.683E-5 9.1966162,-4.1862604,-5.0103558,2.3911677,2.1392378,0.7886763 C01 [X(C15H21N1O1)] -0.8058512 0.9976356 0.2003678 @ 0.000005616 -0.000120543 0.000020770 -0.000002246 -0.000027979 0.000013399 -0.000004285 -0.000004106 -0.000022121 -0.000026479 0.000005165 0.000026330 -0.000025628 -0.000024043 0.000009924 -0.000022586 0.000030599 0.000008385 0.000010034 -0.000017625 -0.000010637 0.000025373 0.000041166 0.000000498 0.000005319 0.000016585 0.000008500 0.000004459 -0.000029199 0.000027957 -0.000013483 -0.000017272 0.000003457 0.000015935 0.000031040 -0.000006979 -0.000024479 0.000099567 -0.000013464 0.000102969 0.000018316 -0.000071371 -0.000073595 0.000005090 -0.000004166 0.000003694 -0.000006757 -0.000063280 -0.000004495 0.000057184 -0.000035840 -0.000000241 0.000016689 -0.000000531 0.000003523 0.000000096 -0.000002917 0.000010406 -0.000005702 -0.000006688 0.000004031 0.000002606 -0.000004344 0.000001988 0.000010502 -0.000023273 0.000003939 0.000002566 -0.000018351 0.000013707 0.000000832 -0.000000496 -0.000006388 -0.000012353 0.000005209 -0.000000937 -0.000004669 -0.000019123 -0.000006421 0.000009842 0.000005296 -0.000004599 0.000000601 0.000019067 -0.000039878 -0.000016788 0.000033384 0.000015026 -0.000009914 0.000040227 0.000011461 -0.000002054 -0.000008005 0.000004455 0.000002651 -0.000035993 -0.000007977 -0.000007123 0.000008993 0.000010142 -0.000014167 0.000025536 -0.000000200 0.000005488 0.000007444 0.000005115 -0.000024194 0.000037720 -0.000003760 -0.000007077 0.000021075 0.000010484 -0.000005025 0.000024409 210.1665999999999 AuxInfo=1/0/N:16,17,4,3,6,5,10,12,14,15,9,8,7,11,13,2,1/E:(1,2)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:38O1NCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s7;s8;s9;s10s11;s1s11;s13;s2s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000201837 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:16,17,4,3,6,5,10,12,14,15,9,8,7,11,13,2,1/E:(1,2)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:38O1NCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s7;s8;s9;s10s11;s1s11;s13;s2s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4987.inp" -scrdir="/scratch/" chk=000201837-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 000201837 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 16 14 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 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 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 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 (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| 0.000116 0.000028 0.023349 0.006802 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.211277e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1135.3543264450 212 492 212 63 63 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 38 38 38 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 0 210.1665999999999 AuxInfo=1/0/N:16,17,4,3,6,5,10,12,14,15,9,8,7,11,13,2,1/E:(1,2)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:38O1NCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s7;s8;s9;s10s11;s1s11;s13;s2s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.265045 0.000000 6.603329 10.121669 0.000000 7.154817 10.253521 1.544484 0.000000 5.175051 8.894909 1.544870 2.534632 0.000000 6.598665 9.215635 2.533057 1.544364 3.021060 0.000000 4.248820 7.578843 2.565897 2.917407 1.527881 2.577210 0.000000 5.097909 7.759840 2.915300 2.564176 2.576969 1.525880 1.426904 0.000000 2.836601 6.353136 3.860828 4.322090 2.542273 3.859399 1.412391 2.446206 0.000000 4.857005 6.763043 4.326840 3.864315 3.866330 2.544468 2.451893 1.419211 2.798623 0.000000 2.410296 5.104596 5.028948 5.215481 3.863945 4.382821 2.476614 2.857493 1.418029 2.447177 0.000000 3.706571 5.378039 5.205471 5.016459 4.375015 3.851275 2.847636 2.466517 2.440692 1.406381 1.421642 0.000000 1.268665 3.866362 6.351817 6.664816 5.050586 5.884267 3.831010 4.358685 2.513559 3.843356 1.502034 2.565966 0.000000 2.439246 2.505043 7.632942 7.759123 6.428346 6.776735 5.081920 5.292946 3.897708 4.409815 2.606064 3.003638 1.531365 0.000000 2.803401 1.484432 8.908200 9.153386 7.603437 8.252206 6.375432 6.747171 5.071525 5.935736 3.949146 4.530907 2.559598 1.538005 0.000000 5.067763 1.478405 11.290224 11.538074 10.007475 10.554820 8.774624 9.075541 7.478031 8.147265 6.332790 6.751400 4.970883 3.804653 2.451487 0.000000 5.105809 1.477248 10.569813 10.505930 9.382913 9.426350 8.011840 8.034169 6.887722 6.932268 5.578401 5.619046 4.528955 3.081359 2.472592 2.441146 0.000000 6.793747 10.208544 1.108627 2.176922 2.186803 2.745121 2.929122 3.154308 4.138114 4.459077 5.217675 5.338204 6.522946 7.765602 9.044469 11.348812 10.755975 0.000000 7.338194 11.040024 1.106134 2.194205 2.182763 3.500240 3.505229 3.977453 4.702937 5.395917 5.964198 6.242612 7.215576 8.559381 9.773404 12.168828 11.499362 1.780884 0.000000 7.202797 10.314829 2.176942 1.108518 2.746649 2.186299 3.155733 2.926986 4.453996 4.140727 5.345527 5.203150 6.741973 7.831050 9.188891 11.608919 10.460069 3.090267 2.549549 0.000000 8.227696 11.256346 2.194723 1.106176 3.501900 2.182371 3.979585 3.503401 5.391184 4.705341 6.252646 5.951580 7.718230 8.774852 10.193623 12.555338 11.494006 2.549658 2.506554 1.781164 0.000000 4.966393 8.915118 2.193489 3.496766 1.106677 3.955331 2.164666 3.395198 2.712453 4.563113 4.100146 4.853329 5.071299 6.534554 7.571463 9.910954 9.558029 2.473429 2.577742 3.798810 4.355643 0.000000 5.360772 9.146947 2.173823 2.877081 1.110319 3.583569 2.155670 3.173513 2.936630 4.392155 4.242363 4.828135 5.323454 6.707991 7.813325 10.248802 9.537656 3.085274 2.434477 2.647282 3.837850 1.769972 0.000000 7.174483 9.427113 3.496573 2.193919 3.957624 1.107225 3.397017 2.164175 4.557671 2.712222 4.859349 4.086613 6.341142 7.058313 8.566710 10.825836 9.471640 3.797628 4.355403 2.475065 2.576928 4.959176 4.332445 0.000000 7.040285 9.525041 2.873658 2.173412 3.580972 1.110740 3.171522 2.152934 4.383237 2.937701 4.835361 4.231238 6.308934 7.146874 8.627046 10.841295 9.822925 2.642866 3.834559 3.085300 2.434927 4.326331 4.348806 1.770596 0.000000 2.465435 6.491989 4.231723 4.964970 2.750208 4.755947 2.183457 3.447603 1.096940 3.895262 2.156313 3.422608 2.669602 4.191234 5.095240 7.459506 7.146892 4.531032 4.891757 5.040094 6.027776 2.548759 2.980998 5.518408 5.271180 0.000000 5.829639 7.223875 4.945132 4.207429 4.746122 2.724438 3.442338 2.172673 3.895945 1.097330 3.440310 2.169098 4.731367 5.042606 6.579378 8.650178 7.255479 5.019861 6.007342 4.509117 4.863567 5.509135 5.265468 2.519623 2.954001 4.992586 0.000000 4.067121 4.736864 6.264504 5.981986 5.469730 4.710943 3.942274 3.450460 3.441484 2.166673 2.192070 1.094770 2.809198 2.642286 4.156019 6.167250 4.846995 6.356442 7.313754 6.154633 6.864999 5.929201 5.900504 4.782234 5.011130 4.334376 2.487522 0.000000 3.169827 2.847720 7.736535 7.659539 6.585485 6.636506 5.187656 5.215344 4.152599 4.214108 2.823084 2.880698 2.155329 1.107942 2.198854 4.263743 2.856146 7.973425 8.671050 7.623138 8.663282 6.862115 6.763074 6.753151 7.105959 4.592560 4.719761 2.354187 0.000000 3.144628 2.657322 7.749560 7.843766 6.686055 6.721730 5.276661 5.303966 4.227900 4.290886 2.885896 2.945200 2.168129 1.109310 2.162356 3.955282 3.336896 7.740514 8.739437 8.051287 8.795125 6.789188 7.123249 7.001292 6.930485 4.657646 4.788922 2.387687 1.770728 0.000000 2.835483 2.170299 9.079001 9.331137 7.691719 8.555731 6.562024 7.047035 5.230894 6.343630 4.254950 4.974545 2.853834 2.184877 1.119318 2.848894 2.732580 9.336169 9.872121 9.243018 10.404751 7.670690 7.744843 8.851216 9.051585 5.127616 7.044115 4.712329 2.525553 3.090928 0.000000 2.598841 2.110204 8.921049 9.338597 7.598398 8.502416 6.474623 6.989914 5.122291 6.308892 4.165182 4.933465 2.717721 2.157636 1.104289 2.565685 3.402911 8.971997 9.752773 9.455195 10.373990 7.409596 7.879276 8.942319 8.800078 4.989078 7.031548 4.698658 3.090714 2.545866 1.778263 0.000000 6.098063 2.122320 12.156145 12.334223 10.924642 11.269841 9.636445 9.825934 8.386777 8.802519 7.172704 7.434219 5.889013 4.599630 3.405509 1.105112 2.668397 12.182526 13.070074 12.426054 13.325448 10.864539 11.197623 11.481789 11.512934 8.444055 9.200127 6.733687 4.946008 4.583793 3.850548 3.586920 0.000000 5.236272 2.181474 11.653686 11.927124 10.296184 11.037748 9.135638 9.536593 7.796764 8.682310 6.737309 7.278351 5.310923 4.280887 2.798172 1.120137 2.784928 11.797064 12.476622 11.909973 12.976936 10.187150 10.427680 11.307210 11.413507 7.673591 9.244272 6.768851 4.647743 4.675080 2.744547 2.952196 1.799119 0.000000 4.900904 2.122295 11.156280 11.533240 9.877228 10.588156 8.712224 9.103742 7.394337 8.263968 6.345363 6.880468 4.960116 4.001756 2.676589 1.104366 3.395662 11.135892 12.015523 11.681186 12.542012 9.669001 10.188966 10.961134 10.803325 7.291744 8.830329 6.395437 4.698928 4.045167 3.210997 2.314165 1.788334 1.799354 0.000000 5.243733 2.176564 10.852948 10.797778 9.594276 9.823493 8.297776 8.418937 7.141277 7.407430 5.929049 6.104484 4.826053 3.559495 2.795506 2.797926 1.120897 11.137650 11.724217 10.645804 11.817050 9.774612 9.623419 9.855962 10.323739 7.304706 7.793365 5.441065 3.230756 4.090956 2.584681 3.746499 3.134516 2.677937 3.813849 0.000000 6.133069 2.118778 11.519160 11.410251 10.379603 10.260826 8.975387 8.909870 7.887085 7.733797 6.542528 6.461895 5.536909 4.043039 3.419442 2.645645 1.104727 11.661693 12.475882 11.395007 12.368372 10.562361 10.572775 10.259552 10.600820 8.183184 7.951463 5.594442 3.832139 4.090991 3.755828 4.216829 2.392238 3.076204 3.644513 1.800777 0.000000 5.011756 2.131834 9.893155 9.707267 8.789920 8.574590 7.366222 7.242611 6.363083 6.071861 5.007095 4.832481 4.203873 2.755196 2.744603 3.400431 1.103759 10.096723 10.850157 9.654696 10.664466 9.071804 8.955346 8.541881 8.982010 6.770140 6.307502 3.985918 2.216763 2.944672 3.074589 3.771463 3.650797 3.819041 4.231018 1.799808 1.781817 0.000000 C15H21NO 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 0 210.1665999999999 AuxInfo=1/0/N:16,17,4,3,6,5,10,12,14,15,9,8,7,11,13,2,1/E:(1,2)/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:38O1NCCCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s7;s8;s9;s10s11;s1s11;s13;s2s14;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s10;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5072016 0.1599175 0.1474864 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= 10440 NPrTT= 52423 LenC2= 8876 LenP2D= 28474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.36D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 204 204 204 204 204 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -712.863495880215 -712.979784484852 -0.116288604637 -713.079852244493 -0.100067759641 -712.386095979870 0.693756264623 -713.131779088806 -0.745683108936 -713.197372572126 -0.065593483320 -713.199310267845 -0.001937695719 -713.199547600912 -0.000237333067 -713.199565889868 -0.000018288956 -713.199747673102 -0.000181783234 -713.199746397243 0.000001275859 -713.199748226918 -0.000001829675 -713.199748181885 0.000000045033 -713.199748257603 -0.000000075718 -713.199748259610 -0.000000002007 -713.199748259636 -0.000000000026 -713.199748259645 -0.000000000009 -713.199748260 17 7.094588342769e+02 -3.928838229888e+03 1.370825320907e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882381. IVT= 156358 IEndB= 156358 NGot= 939524096 MDV= 684473408 LenX= 684473408 LenY= 684428023 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= 22578 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259737178. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 9.39D-15 1.00D-09 XBig12= 3.82D+02 1.11D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 9.39D-15 1.00D-09 XBig12= 1.13D+02 2.02D+00. 114 vectors produced by pass 2 Test12= 9.39D-15 1.00D-09 XBig12= 2.81D-01 5.17D-02. 114 vectors produced by pass 3 Test12= 9.39D-15 1.00D-09 XBig12= 9.55D-05 7.82D-04. 55 vectors produced by pass 4 Test12= 9.39D-15 1.00D-09 XBig12= 1.22D-08 8.20D-06. 3 vectors produced by pass 5 Test12= 9.39D-15 1.00D-09 XBig12= 8.99D-13 5.60D-08. 2 vectors produced by pass 6 Test12= 9.39D-15 1.00D-09 XBig12= 6.93D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 516 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.916 -7.227 167.055 -0.883 -4.192 107.460 367.898 -28.981 347.099 -0.292 -18.264 181.708 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2318.400S Wed Nov 8 15:30:55 2017 -18.74511 -13.98408 -9.98191 -9.92001 -9.91567 -9.91351 -9.91209 -9.91057 -9.90742 -9.90589 -9.90395 -9.90376 -9.90312 -9.90009 -9.89852 -9.89794 -9.89675 -0.93948 -0.82899 -0.79104 -0.74265 -0.70212 -0.69871 -0.67445 -0.65274 -0.63049 -0.60696 -0.57328 -0.55952 -0.54348 -0.51920 -0.50288 -0.47167 -0.45119 -0.42763 -0.42505 -0.42281 -0.40500 -0.39441 -0.39193 -0.38663 -0.38547 -0.38466 -0.36716 -0.35332 -0.35110 -0.34697 -0.33876 -0.33637 -0.33354 -0.31878 -0.31461 -0.30771 -0.30394 -0.29562 -0.29252 -0.28971 -0.27781 -0.27527 -0.22322 -0.21810 -0.19584 -0.15520 -0.08654 -0.04080 -0.00021 0.07681 0.08380 0.09042 0.09817 0.10065 0.10182 0.10981 0.11194 0.11468 0.11711 0.12833 0.13933 0.14748 0.15228 0.15410 0.15647 0.15791 0.16760 0.17135 0.18134 0.18276 0.18641 0.18745 0.19098 0.19174 0.19446 0.20366 0.21632 0.22326 0.23139 0.23325 0.23665 0.24070 0.24959 0.25531 0.25959 0.26916 0.27682 0.28431 0.28706 0.29030 0.29071 0.30123 0.30684 0.31364 0.33199 0.33420 0.33900 0.34642 0.34756 0.35595 0.36061 0.36942 0.37365 0.38207 0.38792 0.38905 0.39196 0.40373 0.41249 0.41571 0.42056 0.42304 0.44213 0.44741 0.45948 0.47302 0.47812 0.48806 0.49449 0.50387 0.51489 0.53267 0.54104 0.55507 0.56139 0.59192 0.61112 0.62295 0.62802 0.64272 0.67717 0.71332 0.73101 0.75629 0.76185 0.77350 0.80016 0.83353 0.84241 0.84841 0.87746 0.89261 0.91514 0.93407 0.93853 0.95755 0.96247 0.97346 0.98068 0.99794 0.99915 1.02281 1.04116 1.04870 1.06637 1.07652 1.09391 1.10253 1.12210 1.12263 1.13167 1.13658 1.15311 1.17083 1.18425 1.18682 1.20399 1.21729 1.26774 1.27978 1.32988 1.36338 1.40766 1.42116 1.44757 1.46571 1.53989 1.68009 22.33210 22.51535 22.53543 22.54068 22.58940 22.59294 22.60148 22.61116 22.65281 22.67259 22.68167 22.68577 22.71522 22.76022 22.80654 31.53649 41.55302 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 O N 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 -0.230453 -0.083875 -0.414316 -0.412830 -0.536655 -0.536794 0.268285 0.296303 -0.524941 -0.407568 0.293410 -0.369661 0.104484 -0.524428 -0.363622 -0.615621 -0.620503 0.205486 0.210957 0.206375 0.210016 0.229729 0.221423 0.225545 0.223578 0.279784 0.233722 0.246915 0.235071 0.251673 0.193146 0.236895 0.218304 0.187891 0.228865 0.187298 0.220627 0.225484 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 O N C C C C C C C C C C C C C C C -0.230453 -0.083875 0.002127 0.003561 -0.085503 -0.087671 0.268285 0.296303 -0.245156 -0.173845 0.293410 -0.122747 0.104484 -0.037684 0.066419 0.019439 0.012906 0.00000 -7.96712077e-01 1.00564629e+00 1.96960229e-01 2.50915615e+02 -7.22732262e+00 1.67055473e+02 -8.82579139e-01 -4.19185298e+00 1.07459544e+02 -16.3234 -4.9229 -0.0007 -0.0001 0.0006 0.9372 19.7908 30.4030 61.5826 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.6728 30.3130 61.5529 68.3326 74.6568 106.0608 123.2142 168.0735 174.8835 198.1820 234.0130 247.7867 281.7451 286.5306 302.5338 336.9137 344.9595 408.5582 425.9664 433.5973 444.4963 470.8371 494.9886 523.3409 579.6098 606.6524 611.5181 708.7516 724.8048 728.6105 787.1296 819.2271 826.2682 840.5405 859.1398 874.4052 897.0210 936.9835 952.9365 967.6591 989.2259 1007.1860 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