Gaussian 09 GINC-KIMIK2080 CBGUSER 000271819 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 234.18799999999987 0 1 AuxInfo=1/0/N:8,5,17,14,15,16,19,11,12,13,4,6,18,3,10,9,7,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.2,19.1/rA:38O1N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s5;s2s6;s7;s10;s10;s9;s11;s12;s13;s14s15;s2;s16s18;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22144.inp" -scrdir="/scratch/" chk=000271819.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271819 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 12 12 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 7 9 18 4 5 7 20 6 21 22 8 23 24 9 25 26 10 27 28 29 13 11 12 14 30 15 31 16 32 17 33 17 34 19 35 36 19 37 38 1.2134 1.3631 1.3598 1.5392 1.542 1.5312 1.1191 1.5357 1.1071 1.1122 1.5254 1.1082 1.1096 1.5053 1.1131 1.1098 1.4974 1.0972 1.0961 1.0965 1.4117 1.4004 1.4036 1.3982 1.0958 1.3966 1.0916 1.3945 1.0868 1.3984 1.0886 1.3994 1.0883 1.3996 1.0901 1.089 1.4022 1.0961 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 4 5 5 7 3 3 3 6 6 21 3 3 3 8 8 23 4 4 4 9 9 25 1 1 3 5 5 5 27 27 28 2 2 6 7 7 11 10 10 14 10 10 15 9 9 16 11 11 17 12 12 17 13 13 19 14 14 15 2 2 19 16 16 18 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 18 5 7 20 7 20 20 6 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 3 10 10 27 28 29 28 29 29 6 13 13 11 12 12 14 30 30 15 31 31 16 32 32 17 33 33 17 34 34 19 35 35 15 36 36 19 37 37 18 38 38 118.3885 111.0815 109.4135 108.9676 108.3176 108.7104 110.345 112.4043 109.9479 109.1782 109.9577 109.1997 105.9405 112.3082 109.1791 109.6637 109.5231 110.0689 105.8908 111.6768 110.0798 109.6904 110.4091 109.8034 104.9679 121.5232 120.9982 117.4559 111.9266 111.0936 111.784 107.2541 107.0827 107.4423 117.0728 121.8649 121.0622 121.5722 118.407 120.0074 119.7943 120.453 119.7497 120.0066 119.5305 120.4603 118.9478 120.2453 120.8069 120.1734 119.7323 120.0942 119.933 119.9885 120.0769 119.5504 120.2676 120.182 120.0757 119.9967 119.927 122.8272 115.8081 121.3646 118.4208 120.9037 120.6754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 9 9 5 5 5 7 7 7 20 20 20 4 4 4 7 7 7 20 20 20 4 4 5 5 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 25 25 26 26 1 1 3 3 2 2 6 6 7 7 12 12 7 7 11 11 10 10 30 30 10 10 31 31 9 9 32 32 11 11 33 33 12 12 34 34 13 13 35 35 2 2 37 37 2 2 2 2 3 3 3 3 3 3 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 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 9 9 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 6 13 19 37 6 21 22 6 21 22 6 21 22 8 23 24 8 23 24 8 23 24 1 10 1 10 1 10 9 25 26 9 25 26 9 25 26 27 28 29 27 28 29 27 28 29 2 13 2 13 2 13 11 12 11 12 16 32 16 32 14 30 14 30 15 31 15 31 17 33 17 33 17 34 17 34 19 35 19 35 15 36 15 36 14 36 14 36 18 38 18 38 16 38 16 38 -179.8602 0.1807 -0.0342 179.8998 -165.043 -42.1968 73.6248 75.4197 -161.7342 -45.9125 -45.3054 77.5407 -166.6376 171.2333 49.5541 -66.0494 -68.5772 169.7436 54.1401 51.3426 -70.3366 174.06 46.3066 -135.4079 -74.9189 103.3666 166.1899 -15.5246 77.7871 -45.2268 -160.2439 -45.0535 -168.0674 76.9155 -160.8929 76.0932 -38.9239 61.1071 -179.0267 -59.0175 -177.4102 -57.544 62.4652 -61.3814 58.4848 178.4941 -97.9317 82.0278 24.8946 -155.1459 140.1643 -39.8762 -138.943 39.7263 42.7619 -138.5687 -0.1836 179.8023 179.8589 -0.1553 179.2783 -0.0942 0.6298 -178.7426 -179.8367 -0.4155 -1.1458 178.2753 0.2129 -179.669 179.5898 -0.2921 0.8159 -179.6508 -178.5998 0.9336 0.0372 -179.9204 -179.9486 0.0938 -0.5432 179.7275 179.3383 -0.391 0.0267 179.7562 -179.5063 0.2233 0.1003 -179.8667 -179.942 0.0909 -0.1058 179.8613 179.9638 -0.0691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 228 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= 11628 NPrTT= 59109 LenC2= 10547 LenP2D= 34131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.87D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00233 0.00281 0.00341 0.00509 0.01116 0.01315 0.01673 0.01742 0.02009 0.02058 0.02063 0.02076 0.02091 0.02102 0.02108 0.02111 0.02114 0.02117 0.02122 0.02136 0.02158 0.02235 0.02954 0.03153 0.03416 0.03573 0.04238 0.04578 0.04787 0.04934 0.05232 0.05417 0.05515 0.05562 0.06328 0.08394 0.08623 0.09421 0.12350 0.12756 0.13318 0.15613 0.15805 0.15913 0.15999 0.16000 0.16000 0.16001 0.16002 0.16003 0.16012 0.16029 0.16082 0.16092 0.17665 0.21807 0.21928 0.22000 0.22029 0.22195 0.22462 0.23528 0.24012 0.24526 0.25163 0.25555 0.25961 0.27967 0.28623 0.29291 0.30185 0.30820 0.31604 0.31789 0.32311 0.32339 0.32601 0.32684 0.32761 0.32841 0.33062 0.34039 0.34096 0.34127 0.34148 0.34378 0.34661 0.34812 0.34942 0.34983 0.35028 0.35192 0.35293 0.40760 0.41502 0.41858 0.43173 0.44035 0.44789 0.45508 0.45866 0.46015 0.47011 0.47382 0.51277 0.52176 0.82755 RFO step: Lambda=-6.86939093D-08. 1 2 3 0.00192783 0.00000234 0.00000000 0.00000127 0.00000005 0.00000005 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 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 2.40144 2.59806 2.58052 2.94293 2.94513 2.91518 2.08553 2.94759 2.09422 2.09185 2.91677 2.09458 2.09224 2.86845 2.08910 2.08963 2.83865 2.08872 2.08897 2.09103 2.68479 2.68793 2.69075 2.67083 2.07472 2.65983 2.06971 2.66725 2.06952 2.67176 2.07083 2.67842 2.07064 2.67182 2.06997 2.07152 2.66859 2.07198 2.06798 2.06588 1.92265 1.91159 1.90772 1.89802 1.89396 1.92988 1.99993 1.90002 1.88483 1.90157 1.90615 1.86685 1.98717 1.88215 1.88915 1.91092 1.91762 1.87316 1.96998 1.91294 1.89627 1.90756 1.90115 1.87343 2.07067 2.09435 2.11787 1.94350 1.93468 1.94230 1.87718 1.88108 1.88234 2.05132 2.11709 2.11447 2.14197 2.05788 2.08309 2.09105 2.10765 2.08360 2.10421 2.06104 2.11793 2.08999 2.08573 2.10745 2.10320 2.08684 2.09314 2.09269 2.09591 2.09458 2.07509 2.10294 2.10515 2.09194 2.09606 2.09517 2.15650 2.02074 2.10594 2.06182 2.12053 2.10083 3.11564 0.00003 0.00192 3.14083 -2.83305 -0.69921 1.32176 1.36326 -2.78609 -0.76512 -0.75356 1.38028 -2.88194 3.08285 0.95873 -1.06258 -1.10524 3.05383 1.03252 0.99499 -1.12913 3.13274 1.11543 -2.05246 -0.98651 2.12878 -3.06437 0.05092 1.32435 -0.80614 -2.84829 -0.80866 -2.93914 1.30189 -2.84212 1.31058 -0.73157 1.10345 -3.09061 -0.99576 -3.07164 -0.98252 1.11234 -1.01860 1.07053 -3.11780 -1.42271 1.69294 0.71080 -2.45673 2.75271 -0.41482 -2.84404 0.27343 0.32421 -2.84150 -0.00194 -3.13769 -3.11661 0.03082 3.11984 0.02360 0.00270 -3.09353 -3.13427 0.00488 -0.01596 3.12319 0.01252 -3.12545 3.10938 -0.02859 0.01395 -3.12979 -3.12512 0.01434 0.00193 -3.13624 3.13761 -0.00056 -0.01463 3.13221 3.12333 -0.01302 0.00136 3.13771 -3.13810 -0.00175 -0.00012 -3.13848 3.13805 -0.00031 -0.00187 3.13652 -3.14067 -0.00227 0.00001 0.00002 -0.00002 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00007 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00006 0.00000 -0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00005 0.00002 -0.00005 0.00011 -0.00009 0.00011 0.00002 0.00003 -0.00004 -0.00002 0.00008 0.00000 -0.00001 0.00008 0.00000 -0.00002 0.00006 -0.00004 -0.00003 -0.00003 -0.00003 0.00000 -0.00006 -0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00001 -0.00005 0.00000 -0.00003 -0.00001 -0.00003 -0.00002 -0.00002 -0.00002 0.00001 -0.00002 0.00003 0.00004 -0.00004 -0.00003 0.00009 0.00000 -0.00007 0.00022 -0.00017 -0.00010 -0.00008 -0.00001 0.00013 -0.00008 0.00015 0.00008 -0.00008 0.00002 -0.00009 0.00009 0.00004 0.00003 -0.00003 -0.00012 -0.00001 0.00001 -0.00012 0.00011 0.00002 0.00001 -0.00005 0.00002 -0.00002 0.00002 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0.00000 -0.00001 -0.00002 -0.00003 -0.00006 -0.00005 0.00000 0.00001 0.00011 0.00010 -0.00003 -0.00004 -0.00002 0.00003 -0.00004 -0.00005 -0.00013 -0.00011 -0.00002 -0.00008 0.00002 0.00000 0.00002 0.00002 0.00003 0.00002 0.00005 0.00001 0.00008 0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00004 0.00002 -0.00001 0.00006 0.00002 0.00006 0.00000 0.00008 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00008 0.00000 0.00002 0.00002 0.00005 -0.00013 0.00000 -0.00012 0.00019 0.00001 0.00007 0.00008 -0.00012 0.00013 -0.00016 -0.00001 0.00005 0.00001 0.00017 -0.00013 -0.00003 -0.00008 0.00028 0.00014 -0.00018 -0.00007 -0.00010 -0.00009 -0.00003 0.00018 -0.00015 0.00010 -0.00003 -0.00010 -0.00002 -0.00001 0.00007 -0.00002 -0.00002 0.00003 -0.00012 0.00007 0.00005 0.00000 -0.00012 0.00012 -0.00003 0.00007 -0.00004 0.00001 0.00002 -0.00002 -0.00004 0.00005 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00003 -0.00003 0.00003 0.00000 -0.00044 -0.00005 0.00052 -0.00041 -0.00124 -0.00095 -0.00099 -0.00104 -0.00076 -0.00079 -0.00097 -0.00069 -0.00072 -0.00011 0.00001 0.00001 -0.00031 -0.00019 -0.00019 -0.00025 -0.00013 -0.00013 -0.00111 -0.00118 -0.00102 -0.00109 -0.00119 -0.00126 0.00057 0.00036 0.00050 0.00031 0.00011 0.00024 0.00034 0.00014 0.00027 -0.00120 -0.00119 -0.00118 -0.00124 -0.00123 -0.00122 -0.00143 -0.00142 -0.00141 0.00102 0.00064 0.00134 0.00096 0.00114 0.00075 0.00131 0.00112 0.00138 0.00119 -0.00026 -0.00024 0.00014 0.00016 -0.00005 -0.00002 0.00015 0.00018 0.00017 0.00009 -0.00002 -0.00010 -0.00018 0.00001 -0.00022 -0.00003 -0.00008 0.00000 0.00000 0.00008 0.00011 0.00020 0.00010 0.00018 0.00009 0.00004 -0.00011 -0.00015 0.00005 0.00009 -0.00003 0.00001 0.00032 0.00024 0.00023 0.00016 -0.00066 -0.00058 0.00032 0.00039 0.00003 0.00006 -0.00009 0.00007 -0.00022 0.00000 0.00000 -0.00005 -0.00002 -0.00003 0.00010 0.00002 0.00002 0.00009 0.00005 -0.00001 0.00014 -0.00001 -0.00002 -0.00002 -0.00005 0.00003 -0.00010 0.00001 -0.00001 0.00007 -0.00001 0.00006 0.00000 0.00003 0.00001 -0.00002 0.00000 -0.00004 0.00000 0.00000 0.00006 0.00001 0.00000 0.00005 0.00009 -0.00017 -0.00003 -0.00003 0.00020 -0.00005 0.00029 -0.00009 -0.00021 0.00005 -0.00017 0.00012 -0.00003 0.00017 0.00025 -0.00021 -0.00001 -0.00017 0.00037 0.00017 -0.00015 -0.00010 -0.00022 -0.00010 -0.00002 0.00005 -0.00004 0.00012 -0.00002 -0.00015 0.00000 -0.00004 0.00009 -0.00003 -0.00007 0.00010 -0.00019 0.00011 0.00008 -0.00002 -0.00013 0.00015 -0.00006 0.00010 -0.00004 0.00004 -0.00001 -0.00003 -0.00004 0.00006 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00006 0.00006 0.00003 -0.00002 -0.00001 0.00001 0.00006 -0.00007 -0.00003 0.00007 -0.00004 -0.00024 -0.00008 0.00046 -0.00035 -0.00144 -0.00124 -0.00126 -0.00136 -0.00116 -0.00117 -0.00117 -0.00097 -0.00098 -0.00058 -0.00042 -0.00043 -0.00075 -0.00059 -0.00060 -0.00072 -0.00056 -0.00057 -0.00084 -0.00097 -0.00083 -0.00096 -0.00102 -0.00115 0.00069 0.00043 0.00054 0.00056 0.00031 0.00042 0.00048 0.00023 0.00034 -0.00215 -0.00209 -0.00209 -0.00211 -0.00205 -0.00205 -0.00245 -0.00239 -0.00239 0.00210 0.00194 0.00251 0.00234 0.00221 0.00205 0.00064 0.00064 0.00078 0.00078 -0.00019 -0.00023 -0.00002 -0.00006 0.00010 0.00004 0.00010 0.00003 0.00002 -0.00008 0.00001 -0.00008 -0.00014 -0.00004 -0.00008 0.00002 -0.00009 0.00001 0.00001 0.00011 0.00009 0.00011 0.00013 0.00016 0.00007 0.00004 -0.00003 -0.00006 0.00005 0.00008 -0.00005 -0.00002 0.00026 0.00019 0.00023 0.00017 -0.00055 -0.00048 0.00029 0.00036 2.40147 2.59812 2.58043 2.94300 2.94492 2.91518 2.08554 2.94753 2.09420 2.09182 2.91686 2.09460 2.09226 2.86854 2.08915 2.08962 2.83879 2.08871 2.08895 2.09102 2.68475 2.68796 2.69065 2.67084 2.07471 2.65990 2.06970 2.66731 2.06952 2.67179 2.07083 2.67840 2.07064 2.67178 2.06996 2.07152 2.66864 2.07199 2.06798 2.06594 1.92274 1.91142 1.90769 1.89799 1.89415 1.92983 2.00022 1.89994 1.88461 1.90162 1.90597 1.86697 1.98714 1.88232 1.88940 1.91071 1.91761 1.87298 1.97035 1.91311 1.89611 1.90746 1.90094 1.87333 2.07065 2.09440 2.11783 1.94362 1.93466 1.94216 1.87717 1.88104 1.88243 2.05129 2.11702 2.11457 2.14178 2.05799 2.08317 2.09103 2.10752 2.08375 2.10415 2.06113 2.11790 2.09003 2.08572 2.10742 2.10316 2.08690 2.09312 2.09271 2.09589 2.09459 2.07509 2.10288 2.10520 2.09197 2.09605 2.09516 2.15650 2.02080 2.10587 2.06179 2.12060 2.10079 3.11541 -0.00004 0.00237 3.14049 -2.83450 -0.70045 1.32050 1.36190 -2.78724 -0.76629 -0.75473 1.37932 -2.88292 3.08226 0.95831 -1.06301 -1.10599 3.05324 1.03192 0.99426 -1.12969 3.13218 1.11460 -2.05344 -0.98734 2.12781 -3.06539 0.04976 1.32504 -0.80570 -2.84775 -0.80809 -2.93883 1.30231 -2.84164 1.31081 -0.73124 1.10129 -3.09270 -0.99785 -3.07376 -0.98457 1.11029 -1.02105 1.06814 -3.12019 -1.42061 1.69488 0.71330 -2.45439 2.75492 -0.41277 -2.84340 0.27407 0.32499 -2.84073 -0.00213 -3.13793 -3.11663 0.03076 3.11994 0.02364 0.00280 -3.09350 -3.13425 0.00480 -0.01594 3.12311 0.01238 -3.12549 3.10930 -0.02857 0.01386 -3.12978 -3.12511 0.01444 0.00202 -3.13613 3.13774 -0.00041 -0.01456 3.13225 3.12330 -0.01308 0.00141 3.13778 -3.13815 -0.00177 0.00014 -3.13828 3.13828 -0.00014 -0.00242 3.13604 -3.14038 -0.00192 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000011 0.008828 0.001927 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.187852e-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 3 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 7 9 18 4 5 7 20 6 21 22 8 23 24 9 25 26 10 27 28 29 13 11 12 14 30 15 31 16 32 17 33 17 34 19 35 36 19 37 38 1.2708 1.3748 1.3656 1.5573 1.5585 1.5426 1.1036 1.5598 1.1082 1.107 1.5435 1.1084 1.1072 1.5179 1.1055 1.1058 1.5022 1.1053 1.1054 1.1065 1.4207 1.4224 1.4239 1.4133 1.0979 1.4075 1.0952 1.4114 1.0951 1.4138 1.0958 1.4174 1.0957 1.4139 1.0954 1.0962 1.4122 1.0964 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 4 4 4 5 5 7 3 3 3 6 6 21 3 3 3 8 8 23 4 4 4 9 9 25 1 1 3 5 5 5 27 27 28 2 2 6 7 7 11 10 10 14 10 10 15 9 9 16 11 11 17 12 12 17 13 13 19 14 14 15 2 2 19 16 16 18 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 18 5 7 20 7 20 20 6 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 3 10 10 27 28 29 28 29 29 6 13 13 11 12 12 14 30 30 15 31 31 16 32 32 17 33 33 17 34 34 19 35 35 15 36 36 19 37 37 18 38 38 118.3664 110.1597 109.5259 109.3042 108.7483 108.5157 110.574 114.5877 108.8634 107.9925 108.9518 109.2141 106.9624 113.8566 107.8392 108.2404 109.4877 109.8714 107.3241 112.8713 109.6033 108.648 109.2949 108.9281 107.3398 118.6405 119.9973 121.345 111.3541 110.849 111.2859 107.5542 107.7779 107.8502 117.5322 121.3002 121.1505 122.7257 117.9078 119.3522 119.8085 120.7595 119.3816 120.5626 118.0886 121.3486 119.7478 119.5035 120.7479 120.5045 119.567 119.9282 119.9024 120.0867 120.0108 118.8939 120.4898 120.6161 119.8596 120.0956 120.0441 123.5582 115.7801 120.6615 118.1334 121.4977 120.3686 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 18 18 9 9 5 5 5 7 7 7 20 20 20 4 4 4 7 7 7 20 20 20 4 4 5 5 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 25 25 26 26 1 1 3 3 2 2 6 6 7 7 12 12 7 7 11 11 10 10 30 30 10 10 31 31 9 9 32 32 11 11 33 33 12 12 34 34 13 13 35 35 2 2 37 2 2 2 2 3 3 3 3 3 3 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 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 9 9 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 6 13 19 37 6 21 22 6 21 22 6 21 22 8 23 24 8 23 24 8 23 24 1 10 1 10 1 10 9 25 26 9 25 26 9 25 26 27 28 29 27 28 29 27 28 29 2 13 2 13 2 13 11 12 11 12 16 32 16 32 14 30 14 30 15 31 15 31 17 33 17 33 17 34 17 34 19 35 19 35 15 36 15 36 14 36 14 36 18 38 18 38 16 38 16 178.5132 0.0018 0.1097 179.9564 -162.322 -40.0618 75.7311 78.1088 -159.631 -43.8381 -43.1758 79.0844 -165.1227 176.6343 54.9314 -60.8811 -63.3255 174.9717 59.1591 57.0085 -64.6944 179.4931 63.9096 -117.5975 -56.523 121.9699 -175.5755 2.9174 75.8796 -46.1883 -163.1949 -46.3326 -168.4005 74.5929 -162.8415 75.0906 -41.9161 63.2228 -177.0791 -57.0527 -175.9921 -56.2941 63.7323 -58.3614 61.3367 -178.6369 -81.5154 96.9983 40.7257 -140.7605 157.7187 -23.7675 -162.9514 15.6665 18.5759 -162.8062 -0.1112 -179.7766 -178.5688 1.7658 178.7534 1.3525 0.1547 -177.2463 -179.5803 0.2794 -0.9142 178.9454 0.7175 -179.075 178.1544 -1.6381 0.7991 -179.3236 -179.056 0.8214 0.1107 -179.6935 179.7718 -0.0324 -0.8382 179.4624 178.9536 -0.7458 0.0778 179.7773 -179.7997 -0.1001 -0.0069 -179.8214 179.797 -0.0175 -0.1074 179.7094 -179.9469 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.18799999999987 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181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13244 0.85920 0.97375 0.84071 1.13075 1.20718 1.06757 0.36922 0.34411 0.24000 1.15973 0.83030 0.88502 0.75447 1.08086 0.94967 0.90458 0.30294 0.08647 0.10138 1.17428 0.81399 0.72374 0.58301 0.86442 0.89332 0.88630 0.01622 0.09344 0.06463 1.17429 0.81415 0.72330 0.65339 0.87302 0.87449 0.91454 0.11642 0.14513 0.19118 1.17428 0.81420 0.72348 0.63463 0.89756 0.87278 0.89095 0.13284 0.15005 0.12377 1.17423 0.81411 0.72080 0.69383 0.89781 0.90757 0.88414 0.14667 0.15318 0.13592 1.17457 0.81365 0.79023 0.38625 0.80453 0.86489 0.82063 0.15017 0.10350 0.08268 1.17421 0.81430 0.72373 0.69001 0.90318 0.91923 0.90232 0.18607 0.20906 0.19286 1.17445 0.81395 0.77155 0.35498 0.88482 0.83226 0.83317 0.06298 0.02453 0.04354 1.17433 0.81381 0.75718 0.41790 0.92224 0.90104 0.80096 -0.20599 -0.11870 0.16148 1.17436 0.81388 0.75408 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1.559795 3.953848 0.000000 1.270786 4.220367 1.542646 2.531989 2.520745 3.268758 0.000000 3.552581 5.301120 2.599440 3.955454 1.543486 5.191108 3.074078 0.000000 5.137234 1.374833 3.289741 2.564657 4.493580 1.517918 4.244237 5.577311 0.000000 2.404187 4.288801 2.654633 3.692749 3.716080 3.937755 1.502151 3.822960 4.675515 0.000000 3.689010 3.458080 3.102554 4.040659 4.326800 3.878902 2.567074 4.402913 4.185056 1.422391 0.000000 2.826634 5.662566 3.913278 4.921792 4.736316 5.194222 2.507212 4.606064 6.040664 1.423882 2.456860 0.000000 6.334458 2.436838 4.452257 3.484817 5.428548 2.560014 5.542754 6.600963 1.420732 6.082858 5.592212 7.446311 0.000000 4.844575 4.380024 4.508725 5.425921 5.661484 5.094968 3.850450 5.529137 5.266781 2.453449 1.413344 2.822962 6.627107 0.000000 4.228023 6.266323 5.097505 6.109751 5.973989 6.157633 3.811738 5.683207 6.834282 2.459001 2.837004 1.407521 8.250827 2.450148 0.000000 7.498739 2.835779 5.420054 4.692531 6.285112 3.849479 6.588187 7.286855 2.449622 6.981976 6.279345 8.371206 1.411448 7.169937 9.055865 0.000000 5.065637 5.729173 5.340580 6.322617 6.367053 6.118106 4.339235 6.083559 6.507198 2.838175 2.454607 2.445219 7.894664 1.413833 1.417359 8.524979 0.000000 6.625989 1.365554 4.507086 4.472265 5.506635 3.730457 5.471963 6.097659 2.353476 5.445791 4.444768 6.792957 2.761747 5.135275 7.259961 2.424066 6.542526 0.000000 7.632005 2.447625 5.448651 5.108407 6.324588 4.316897 6.563388 7.063417 2.799560 6.712962 5.796549 8.087244 2.433045 6.518728 8.615859 1.413866 7.922372 1.412155 0.000000 3.325471 2.569319 1.103617 2.186229 2.176993 2.748247 2.189588 2.810033 2.912803 2.723982 2.650422 4.102273 4.132076 3.992817 5.069535 4.879948 5.027257 3.601222 4.665291 0.000000 3.899514 3.512824 2.183896 1.108213 2.628243 2.187211 3.461696 4.105519 2.707164 4.656695 4.911733 5.915213 3.236099 6.298930 7.106526 4.343414 7.272466 4.498194 4.889606 2.640356 0.000000 2.602965 4.283463 2.171552 1.106958 2.902675 2.189698 2.616428 4.325831 3.487527 3.933710 4.581914 4.943260 4.304672 5.939153 6.223290 5.605740 6.648182 5.532687 6.137604 3.072313 1.780249 0.000000 3.940877 4.491485 2.171607 2.721412 1.108405 4.075217 3.471106 2.179995 4.345694 4.626969 5.019050 5.753654 5.038422 6.360070 6.947136 5.772273 7.209551 5.258817 5.876382 2.514026 2.334496 3.237862 0.000000 2.633345 5.382808 2.175989 2.776510 1.107167 4.300412 2.725595 2.184012 5.107613 4.111769 4.980383 4.935319 5.983504 6.316738 6.276435 6.976548 6.871693 6.421943 7.178027 3.080418 2.875008 2.688043 1.784724 0.000000 3.617498 2.644036 2.774455 2.193666 4.284471 1.105506 2.909563 5.327641 2.152948 3.234994 3.136212 4.396891 3.374446 4.243666 5.249199 4.546121 5.187558 3.973874 4.793441 2.847475 3.093320 2.623748 4.644185 4.632204 0.000000 4.475438 3.354273 3.536154 2.181453 4.732595 1.105784 4.073962 6.084644 2.148436 4.818258 4.855184 5.961440 2.657957 6.010889 6.938564 4.053783 6.962265 4.481824 4.811079 3.811525 2.603973 2.397553 4.792055 4.889840 1.781452 0.000000 3.095627 5.754579 2.899399 4.335217 2.201470 5.500265 2.777075 1.105303 6.065255 3.333165 4.144360 3.821467 7.216997 5.153622 4.889727 7.987057 5.469949 6.657888 7.739330 3.215990 4.719500 4.541034 3.108084 2.532278 5.433369 6.386303 0.000000 4.359921 6.225101 3.553961 4.746164 2.195186 6.087638 4.077962 1.105434 6.443926 4.889128 5.499811 5.565130 7.346122 6.590096 6.634598 7.982050 7.091428 6.931075 7.793929 3.809964 4.712320 5.036534 2.506350 2.543741 6.323530 6.917526 1.783455 0.000000 4.229794 4.866808 2.851208 4.269374 2.201538 5.278770 3.457500 1.106528 5.388801 3.875543 4.102036 4.763959 6.416442 5.115773 5.650026 6.921292 5.803448 5.484290 6.502635 2.612846 4.396647 4.864343 2.561303 3.111783 5.384188 6.271655 1.786886 1.787814 0.000000 4.045972 2.381693 2.781312 3.544804 4.088861 3.231885 2.814384 4.362685 3.235897 2.196797 1.097895 3.458581 4.610999 2.173826 3.934336 5.214436 3.443217 3.360476 4.705580 2.057052 4.281059 4.299623 4.566092 4.871173 2.681662 4.273176 4.381482 5.445198 3.952615 0.000000 2.473470 6.408947 4.176190 5.116158 4.772466 5.597402 2.667223 4.664213 6.619863 2.166920 3.437853 1.095245 7.985524 3.917826 2.187390 9.008608 3.447618 7.603605 8.843290 4.611134 6.090630 4.919018 5.854609 4.731336 4.884529 6.261227 3.766745 5.504855 5.053224 4.350515 0.000000 6.510399 3.417570 4.854893 3.607678 5.750847 2.767185 5.904185 7.071883 2.179520 6.611495 6.301870 7.926292 1.095142 7.397095 8.821971 2.184507 8.590617 3.856381 3.434344 4.763874 3.264388 4.203012 5.339351 6.126667 3.688149 2.435499 7.680027 7.760464 7.037249 5.401119 8.352370 0.000000 5.810902 4.297357 5.156572 5.978452 6.335788 5.459172 4.737050 6.212867 5.347734 3.444679 2.174136 3.918704 6.609702 1.095834 3.443258 6.958597 2.178471 4.795136 6.155392 4.463684 6.766580 6.613662 6.904131 7.090813 4.661053 6.369508 5.965750 7.258834 5.650510 2.492878 5.013480 7.469473 0.000000 4.883376 7.357199 6.051262 7.054504 6.822868 7.146975 4.681155 6.448671 7.893414 3.451630 3.932733 2.174410 9.306868 3.443219 1.095735 10.137798 2.182451 8.351184 9.707645 6.101048 8.063163 7.064742 7.841071 7.024502 6.223075 7.872196 5.550683 7.323369 6.484358 5.030040 2.526687 9.842880 4.348801 0.000000 8.440023 3.931142 6.378498 5.540655 7.144494 4.738843 7.588151 8.190272 3.446968 8.047687 7.371682 9.436436 2.181959 8.255681 10.139349 1.095378 9.610632 3.426980 2.185485 5.896854 5.067554 6.383670 6.535741 7.783549 5.497734 4.764678 8.942242 8.814193 7.848284 6.309225 10.045747 2.527131 8.018711 11.218235 0.000000 6.136601 6.534488 6.412709 7.379763 7.427293 7.086279 5.435346 7.067837 7.386709 3.934372 3.446666 3.438365 8.741531 2.180573 2.183195 9.285324 1.096200 7.223504 8.596221 6.039115 8.321599 7.720801 8.251150 7.951997 6.130365 7.908838 6.440847 8.047986 6.721424 4.344728 4.357006 9.472661 2.510274 2.514236 10.359703 0.000000 7.006494 2.090287 4.940092 5.202539 5.877590 4.564718 5.779622 6.203690 3.324936 5.521630 4.361647 6.788044 3.857545 4.818320 7.085496 3.428548 6.224641 1.096446 2.185312 3.911066 5.303370 6.267363 5.703379 6.871830 4.634104 5.409407 6.708098 7.037522 5.438299 3.356950 7.681659 4.951723 4.319790 8.157712 4.351591 6.799075 0.000000 8.645076 3.425645 6.415958 6.161446 7.201070 5.409986 7.542360 7.824207 3.893125 7.617534 6.615348 8.972292 3.438020 7.212741 9.416788 2.193927 8.626243 2.180432 1.094328 5.569581 5.890583 7.204443 6.695698 8.100416 5.857629 5.892889 8.534739 8.500315 7.169662 5.536693 9.770152 4.360358 6.728311 10.503783 2.543489 9.221158 2.524556 0.000000 0.5296611 0.2389969 0.1949541 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= 225 225 225 225 225 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 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= 11628 NPrTT= 59109 LenC2= 10521 LenP2D= 33878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 9.42D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 225 225 225 225 225 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -787.774820005354 -787.854806306261 -0.079986300907 -788.031556621790 -0.176750315529 -787.151152738514 0.880403883276 -787.998595033667 -0.847442295153 -788.107997210049 -0.109402176382 -788.108944288389 -0.000947078340 -788.109170910724 -0.000226622336 -788.109206046842 -0.000035136118 -788.109325922148 -0.000119875306 -788.109325209728 0.000000712419 -788.109326514825 -0.000001305097 -788.109326584679 -0.000000069854 -788.109326617975 -0.000000033297 -788.109326619122 -0.000000001147 -788.109326619183 -0.000000000060 -788.109326619241 -0.000000000059 -788.109326619244 -0.000000000002 -788.109326619 18 7.848028039238e+02 -4.558886081288e+03 1.622992515215e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 402653184 MDV= 61701200 LenX= 61701200 LenY= 61648775 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.15510798e+00 1.16657450e-01 -1.13578697e+00 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023936301 -0.040446100 0.059807134 0.006062355 0.005553469 -0.000615316 -0.012428690 0.001550343 -0.003292084 0.002751916 -0.011625077 0.005224377 -0.000079215 -0.006774935 -0.001155541 -0.002600454 0.004076888 0.014026673 -0.021372686 0.040504847 -0.054829265 0.005950000 -0.001646476 -0.003929587 0.002034601 0.002461226 0.007620745 -0.000198002 -0.009198920 0.002652368 -0.013367177 0.000335575 -0.005565387 0.007823877 -0.004106143 0.005379364 0.003186175 -0.002718352 0.003147090 -0.005716498 0.006769621 -0.002210452 0.009507031 -0.000961238 0.002236029 -0.010554982 -0.005828410 -0.003654715 0.004395943 0.010195347 -0.002929057 0.003401478 0.004445809 -0.002102115 -0.001255688 0.006565620 -0.005755292 0.004427749 -0.006189642 0.004628382 -0.000904008 0.000494033 -0.001136070 0.001212058 0.002404595 -0.002834786 -0.001117625 0.001425062 0.000044878 -0.000653124 0.001378454 0.000977836 -0.002754568 -0.002234551 -0.004578731 -0.000681573 -0.001277742 -0.002900035 0.003803203 0.002114953 0.002139409 0.002651068 -0.004686549 -0.003520755 -0.003385864 0.004002233 -0.003398338 -0.001776467 0.000154178 -0.000290565 0.000733838 -0.002644091 0.001116280 -0.000867311 -0.004347200 0.003435205 -0.002748179 0.003802472 -0.001361812 0.005061166 0.000690602 0.000283463 -0.003354683 -0.001531927 -0.000900637 0.002115044 0.004242230 -0.001255988 -0.000479976 0.000053703 -0.000494966 -0.002757032 0.002996091 -0.004007738 0.059807134 0.010728182 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -788.120447729332 -788.120489807094 -0.000042077762 -788.120489931011 -0.000000123917 -788.120490036027 -0.000000105017 -788.120490123969 -0.000000087942 -788.120490129413 -0.000000005444 -788.120490129743 -0.000000000330 -788.120490129812 -0.000000000069 -788.120490129798 0.000000000014 -788.120490130 9 7.840019963762e+02 -4.525741887825e+03 1.606991082582e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 402653184 MDV= 61701200 LenX= 61701200 LenY= 61648775 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.741698 -14.007025 -9.974945 -9.953691 -9.946062 -9.933965 -9.925184 -9.923532 -9.912269 -9.912222 -9.907911 -9.907042 -9.905263 -9.903410 -9.901991 -9.897417 -9.897228 -9.887415 -9.874305 -0.935929 -0.873029 -0.776455 -0.741300 -0.737997 -0.713269 -0.685541 -0.674479 -0.669380 -0.625208 -0.581811 -0.579313 -0.562940 -0.545660 -0.530617 -0.522693 -0.478146 -0.470764 -0.452257 -0.446368 -0.428430 -0.419761 -0.403245 -0.398506 -0.390981 -0.387388 -0.379930 -0.372393 -0.370372 -0.364631 -0.349900 -0.347915 -0.344359 -0.336942 -0.330586 -0.312666 -0.311609 -0.308990 -0.300648 -0.291123 -0.286523 -0.275664 -0.273949 -0.266563 -0.239360 -0.228269 -0.225808 -0.212592 -0.191159 -0.086761 -0.070786 -0.056756 -0.037830 -0.001928 0.068953 0.087787 0.088411 0.100656 0.103653 0.106103 0.114730 0.116431 0.116915 0.129421 0.134595 0.136769 0.139465 0.144276 0.147260 0.150998 0.156884 0.161623 0.169361 0.174436 0.182094 0.190798 0.195466 0.202520 0.206484 0.214190 0.217335 0.218698 0.221214 0.238861 0.241057 0.246010 0.253165 0.257935 0.265485 0.266889 0.274251 0.280960 0.283119 0.286220 0.297559 0.310889 0.327562 0.328368 0.332856 0.336636 0.340485 0.344432 0.347981 0.350853 0.354551 0.358507 0.368558 0.372309 0.374258 0.379347 0.380890 0.390775 0.394940 0.398090 0.403588 0.405775 0.412596 0.420036 0.428144 0.437732 0.442642 0.455124 0.463890 0.474018 0.482129 0.488053 0.496073 0.514679 0.516964 0.533073 0.549891 0.552131 0.561284 0.569127 0.578694 0.595183 0.597116 0.601888 0.618093 0.633856 0.636966 0.659495 0.671108 0.698325 0.702140 0.724115 0.742376 0.764754 0.789882 0.805708 0.821979 0.832896 0.871703 0.879142 0.885474 0.896307 0.911478 0.930052 0.939364 0.947827 0.980547 0.992549 1.000936 1.012755 1.023468 1.051087 1.057182 1.087085 1.097221 1.099162 1.114751 1.127456 1.142183 1.159087 1.164277 1.177393 1.206652 1.213321 1.238378 1.250441 1.287078 1.316607 1.337216 1.387651 1.406807 1.438054 1.460743 1.503789 1.547442 1.746488 22.319070 22.342840 22.476572 22.503692 22.532986 22.559080 22.566400 22.603537 22.619772 22.634610 22.666218 22.672803 22.688093 22.704197 22.710194 22.729576 22.786680 31.543079 41.580814 29.116851 22.045565 15.955514 15.955926 15.955437 15.956017 15.955395 15.954472 15.955472 15.954041 15.955687 15.955465 15.954449 15.953607 15.956146 15.956682 15.957426 15.958202 15.957376 2.602699 1.817390 1.509757 1.504655 1.629488 1.546675 1.623473 1.615173 1.471161 1.502196 1.559306 1.560370 1.525469 1.441030 1.431107 1.421045 1.219268 1.040329 1.249328 1.380555 1.265725 1.278569 1.319541 1.157434 1.302411 1.178181 1.188334 1.191193 1.217225 1.568234 1.331271 1.182071 1.268317 1.154956 1.464396 1.442015 1.260336 1.293553 1.357435 1.379647 1.238454 1.227656 1.443342 1.310964 1.245272 1.205139 1.300692 1.874922 2.293509 1.747746 1.599526 1.460947 1.379163 1.710160 1.755151 1.178987 1.161228 1.159026 1.230507 1.091933 1.478398 1.264883 1.180149 1.168275 1.267232 1.179940 1.154707 1.293051 1.161726 1.064898 1.351464 1.272354 1.377824 1.308141 1.281502 1.272869 1.197708 1.151427 1.304482 1.078949 1.293218 1.374589 1.306077 1.452517 1.332411 1.166217 1.464734 1.425477 1.327393 1.412387 1.215211 1.328792 1.431544 1.506698 1.361305 1.304989 1.453064 1.923257 1.415833 1.755744 1.865011 1.861883 1.705757 1.694511 1.483512 1.730067 1.758873 1.802441 1.755160 1.779686 1.786508 1.918108 1.997971 1.719941 1.749177 1.906474 2.032266 1.829618 2.175263 2.164788 2.237271 2.147416 2.245527 2.208887 1.936967 2.029793 2.108762 2.099364 2.025204 1.899752 2.452195 2.165233 2.300018 2.038107 2.208695 2.825694 2.025616 1.805694 2.575447 2.645917 2.239955 2.294127 2.309019 2.231785 2.077899 2.766816 2.235471 2.504668 2.214962 2.643104 2.640522 2.441259 2.712737 2.904108 2.794518 2.950437 2.837126 2.935404 2.905911 2.900840 2.907227 2.888758 2.970203 2.735457 3.015063 2.929097 2.770329 2.729967 2.802014 2.595711 2.671733 2.646288 2.729193 2.635478 2.726454 2.659803 2.746622 2.744082 2.862514 2.735053 2.870283 2.854177 2.788836 2.919170 2.882065 2.933710 3.049049 3.517469 3.145661 5.209717 57.410058 57.407187 57.410593 57.412441 57.405473 57.406866 57.409672 57.399836 57.400597 57.403581 57.384768 57.381782 57.394682 57.390875 57.390082 57.386473 57.381941 80.070374 105.841957 7.840019963762D+02 PT4375.400S 2018-03-15T11:03:26.000+01:00 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 C C H H H H H H H H H H H H H H H H H H H -0.164938 -0.055409 -0.113346 -0.479915 -0.414533 -0.528259 0.008898 -0.714973 0.203771 0.375744 -0.425664 -0.395297 -0.339383 -0.256621 -0.237157 -0.184354 -0.235564 -0.362787 -0.188031 0.251982 0.214487 0.249859 0.202930 0.224156 0.240801 0.216010 0.234709 0.219328 0.217226 0.307615 0.262778 0.250384 0.233075 0.233020 0.240860 0.232300 0.239758 0.236542 0.00000 -9.93396 -9.92518 -9.92353 -9.91227 -9.91222 -9.90791 -9.90704 -9.90526 -9.90341 -9.90199 -9.89742 -9.89723 -9.88741 -9.87430 -0.93593 -0.87303 -0.77646 -0.74130 -0.73800 -0.71327 -0.68554 -0.67448 -0.66938 -0.62521 -0.58181 -0.57931 -0.56294 -0.54566 -0.53062 -0.52269 -0.47815 -0.47076 -0.45226 -0.44637 -0.42843 -0.41976 -0.40325 -0.39851 -0.39098 -0.38739 -0.37993 -0.37239 -0.37037 -0.36463 -0.34990 -0.34792 -0.34436 -0.33694 -0.33059 -0.31267 -0.31161 -0.30899 -0.30065 -0.29112 -0.28652 -0.27566 -0.27395 -0.26656 -0.23936 -0.22827 -0.22581 -0.21259 -0.19116 -0.08676 -0.07079 -0.05676 -0.03783 -0.00193 0.06895 0.08779 0.08841 0.10066 0.10365 0.10610 0.11473 0.11643 0.11691 0.12942 0.13459 0.13677 0.13946 0.14428 0.14726 0.15100 0.15688 0.16162 0.16936 0.17444 0.18209 0.19080 0.19547 0.20252 0.20648 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6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13253 0.85915 0.97421 0.86757 1.12428 1.21368 1.02873 0.36352 0.35755 0.30564 1.15975 0.83029 0.88425 0.76539 1.13453 0.89593 0.89616 0.31072 0.16158 0.03407 1.17430 0.81399 0.72220 0.60332 0.85694 0.89595 0.88047 0.03566 0.08493 0.07682 1.17433 0.81416 0.72481 0.65500 0.87153 0.86747 0.90606 0.11857 0.14398 0.17543 1.17431 0.81422 0.72358 0.64000 0.89332 0.86660 0.88835 0.12734 0.15587 0.11749 1.17424 0.81412 0.72055 0.69844 0.89680 0.90106 0.88302 0.14146 0.15073 0.13997 1.17467 0.81369 0.78868 0.42031 0.80828 0.88382 0.75229 0.12543 0.04310 0.11801 1.17425 0.81435 0.72313 0.69405 0.89480 0.91534 0.89438 0.18544 0.21862 0.19115 1.17448 0.81397 0.77137 0.36490 0.90984 0.79195 0.83264 0.02384 0.09103 0.00711 1.17438 0.81383 0.75367 0.47050 0.89544 0.89677 0.80813 -0.13636 -0.12685 0.13649 1.17441 0.81387 0.75559 0.59341 0.93603 0.90738 0.76033 0.20468 0.04066 0.21008 1.17441 0.81400 0.75533 0.55614 0.89887 0.93243 0.77037 0.13756 0.11461 0.20930 1.17439 0.81408 0.75421 0.53091 0.90383 0.83760 0.87526 0.04290 0.23368 0.17821 1.17441 0.81410 0.75433 0.52928 0.89526 0.92290 0.78788 0.05661 0.09687 0.22622 1.17441 0.81414 0.75448 0.53184 0.91041 0.90810 0.78837 0.15955 -0.02091 0.21044 1.17445 0.81415 0.76135 0.50456 0.93295 0.81102 0.84971 0.15216 0.12910 0.04736 1.17445 0.81413 0.75873 0.53371 0.88975 0.92996 0.77202 0.03733 0.13368 0.18650 1.17443 0.81414 0.76996 0.48995 0.89858 0.83287 0.84841 0.15077 0.19748 0.17518 1.17440 0.81418 0.75565 0.51460 0.91133 0.82865 0.87357 0.02942 0.13665 0.14667 0.51573 0.23476 0.51330 0.27983 0.51121 0.23916 0.51453 0.28837 0.51087 0.26337 0.51038 0.25005 0.51345 0.27566 0.51108 0.25792 0.51113 0.27394 0.51049 0.28028 0.50525 0.18914 0.51080 0.21547 0.51451 0.24366 0.51597 0.25561 0.51578 0.25448 0.51482 0.24572 0.51584 0.25503 0.51678 0.24412 0.51335 0.25316 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 C C H H H H H H H H H H H H H H H H H H H -0.226856 -0.072680 -0.144566 -0.451329 -0.401079 -0.520384 0.071716 -0.705504 0.218866 0.313992 -0.396447 -0.363018 -0.345051 -0.257865 -0.230829 -0.176799 -0.230269 -0.351767 -0.185120 0.249503 0.206870 0.249633 0.197094 0.225763 0.239574 0.210889 0.230996 0.214930 0.209231 0.305604 0.273737 0.241830 0.228416 0.229740 0.239454 0.229138 0.239096 0.233490 0.00000 -1.52069203e+00 5.41303644e-01 -7.35523036e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8652 1.3759 -1.8695 4.5087 -97.0064 -109.1196 -113.8068 10.0699 0.9891 -0.3796 9.6378 -2.4753 -7.1625 10.0699 0.9891 -0.3796 -72.2137 61.4563 11.0488 2.9170 27.7651 -5.1263 -28.2709 17.7538 -7.6215 29.1343 -4329.9024 -2044.4697 -913.1221 -63.1211 -143.2791 -137.1263 -49.0463 -328.1547 -70.2194 -1142.0177 -946.2077 -521.9428 -15.4025 -126.4455 -95.4407 0 -788.1204901 4.875E-9 1.835E-5 7.1654865,-1.8403464,-5.3251402,7.4867056,0.7354067,-0.2821947 C01 [X(C17H19N1O1)] -1.520692 0.5413036 -0.735523 @ -0.000013501 -0.000015380 0.000010775 -0.000026293 0.000026444 -0.000022595 0.000033318 -0.000030314 -0.000039663 -0.000013637 0.000017557 0.000012395 -0.000008827 0.000049053 0.000051708 0.000035408 -0.000032076 -0.000034467 -0.000023992 -0.000012174 0.000004006 0.000009330 -0.000007245 -0.000011622 -0.000045508 -0.000000758 0.000040535 0.000047677 0.000020533 0.000001682 -0.000021674 0.000016845 0.000007538 -0.000023157 -0.000038667 -0.000015871 0.000021359 0.000012671 0.000014623 -0.000012296 -0.000006335 -0.000016086 -0.000002409 0.000027327 0.000004056 -0.000001872 0.000016027 -0.000029686 0.000017326 -0.000006133 0.000017230 0.000057516 -0.000036329 -0.000010566 -0.000030178 -0.000002657 0.000007850 -0.000001315 0.000005556 0.000013698 0.000002178 -0.000001001 -0.000001662 -0.000001611 0.000008283 -0.000002315 0.000000292 -0.000003306 -0.000010249 -0.000002214 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EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.18799999999987 0 1 AuxInfo=1/0/N:8,5,17,14,15,16,19,11,12,13,4,6,18,3,10,9,7,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.2,19.1/rA:38O1N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s5;s2s6;s7;s10;s10;s9;s11;s12;s13;s14s15;s2;s16s18;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21881.inp" -scrdir="/scratch/" chk=000271819-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000271819 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 12 12 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000124 0.000041 0.070901 0.027945 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.492768e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1346.6282939418 228 532 228 68 68 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 0 234.18799999999987 AuxInfo=1/0/N:8,5,17,14,15,16,19,11,12,13,4,6,18,3,10,9,7,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.2,19.1/rA:38O1N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s5;s2s6;s7;s10;s10;s9;s11;s12;s13;s14s15;s2;s16s18;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.335696 0.000000 2.423617 3.352002 0.000000 3.016513 3.263505 1.557331 0.000000 2.939848 4.559404 1.558497 2.554825 0.000000 3.922552 2.474583 2.622915 1.559795 3.953848 0.000000 1.270787 4.220368 1.542647 2.531989 2.520745 3.268759 0.000000 3.552582 5.301120 2.599439 3.955454 1.543486 5.191108 3.074079 0.000000 5.137235 1.374834 3.289741 2.564657 4.493580 1.517918 4.244237 5.577311 0.000000 2.404187 4.288801 2.654633 3.692748 3.716079 3.937755 1.502151 3.822960 4.675514 0.000000 3.689010 3.458080 3.102554 4.040658 4.326799 3.878902 2.567074 4.402913 4.185055 1.422390 0.000000 2.826633 5.662566 3.913278 4.921791 4.736315 5.194222 2.507211 4.606063 6.040664 1.423882 2.456860 0.000000 6.334458 2.436838 4.452257 3.484817 5.428548 2.560014 5.542754 6.600963 1.420732 6.082857 5.592211 7.446311 0.000000 4.844576 4.380024 4.508725 5.425920 5.661484 5.094968 3.850450 5.529137 5.266781 2.453449 1.413344 2.822963 6.627107 0.000000 4.228023 6.266323 5.097506 6.109751 5.973989 6.157633 3.811738 5.683207 6.834283 2.459001 2.837004 1.407522 8.250827 2.450148 0.000000 7.498739 2.835779 5.420055 4.692531 6.285112 3.849479 6.588188 7.286856 2.449622 6.981976 6.279345 8.371206 1.411449 7.169938 9.055866 0.000000 5.065638 5.729173 5.340580 6.322616 6.367053 6.118106 4.339235 6.083559 6.507198 2.838175 2.454607 2.445220 7.894664 1.413833 1.417359 8.524979 0.000000 6.625990 1.365554 4.507087 4.472265 5.506635 3.730457 5.471963 6.097659 2.353476 5.445791 4.444768 6.792957 2.761747 5.135276 7.259961 2.424066 6.542526 0.000000 7.632006 2.447625 5.448652 5.108407 6.324588 4.316898 6.563388 7.063417 2.799560 6.712962 5.796549 8.087244 2.433045 6.518728 8.615859 1.413867 7.922371 1.412155 0.000000 3.325472 2.569318 1.103617 2.186228 2.176993 2.748247 2.189589 2.810033 2.912802 2.723982 2.650422 4.102273 4.132076 3.992818 5.069535 4.879948 5.027257 3.601222 4.665291 0.000000 3.899514 3.512824 2.183896 1.108214 2.628243 2.187211 3.461696 4.105520 2.707164 4.656695 4.911733 5.915212 3.236098 6.298930 7.106526 4.343414 7.272466 4.498194 4.889606 2.640356 0.000000 2.602966 4.283463 2.171552 1.106958 2.902674 2.189698 2.616428 4.325831 3.487527 3.933710 4.581914 4.943259 4.304671 5.939153 6.223291 5.605739 6.648182 5.532686 6.137604 3.072313 1.780248 0.000000 3.940877 4.491485 2.171606 2.721412 1.108406 4.075217 3.471106 2.179995 4.345694 4.626969 5.019050 5.753654 5.038422 6.360070 6.947137 5.772273 7.209551 5.258817 5.876382 2.514026 2.334496 3.237861 0.000000 2.633345 5.382809 2.175988 2.776510 1.107167 4.300412 2.725595 2.184013 5.107614 4.111769 4.980383 4.935318 5.983504 6.316738 6.276435 6.976548 6.871692 6.421944 7.178027 3.080418 2.875008 2.688043 1.784724 0.000000 3.617498 2.644037 2.774455 2.193665 4.284470 1.105505 2.909563 5.327641 2.152948 3.234994 3.136212 4.396891 3.374446 4.243667 5.249199 4.546121 5.187558 3.973875 4.793441 2.847475 3.093320 2.623747 4.644184 4.632204 0.000000 4.475438 3.354274 3.536155 2.181454 4.732595 1.105785 4.073963 6.084645 2.148436 4.818259 4.855184 5.961440 2.657957 6.010890 6.938565 4.053783 6.962265 4.481824 4.811080 3.811526 2.603973 2.397553 4.792055 4.889840 1.781453 0.000000 3.095627 5.754579 2.899398 4.335217 2.201470 5.500265 2.777075 1.105303 6.065256 3.333165 4.144360 3.821466 7.216997 5.153622 4.889727 7.987058 5.469949 6.657888 7.739330 3.215990 4.719500 4.541034 3.108084 2.532278 5.433369 6.386304 0.000000 4.359921 6.225101 3.553960 4.746164 2.195186 6.087638 4.077962 1.105433 6.443926 4.889128 5.499811 5.565129 7.346122 6.590096 6.634598 7.982051 7.091428 6.931075 7.793929 3.809964 4.712319 5.036534 2.506350 2.543741 6.323530 6.917526 1.783455 0.000000 4.229794 4.866807 2.851208 4.269373 2.201537 5.278770 3.457500 1.106527 5.388801 3.875542 4.102036 4.763959 6.416442 5.115773 5.650026 6.921292 5.803448 5.484290 6.502635 2.612846 4.396647 4.864342 2.561303 3.111783 5.384188 6.271655 1.786886 1.787814 0.000000 4.045972 2.381694 2.781312 3.544804 4.088861 3.231885 2.814384 4.362685 3.235898 2.196797 1.097894 3.458581 4.610999 2.173825 3.934336 5.214437 3.443217 3.360477 4.705581 2.057052 4.281059 4.299623 4.566092 4.871174 2.681663 4.273177 4.381482 5.445198 3.952615 0.000000 2.473470 6.408947 4.176190 5.116158 4.772466 5.597402 2.667223 4.664213 6.619863 2.166921 3.437853 1.095245 7.985524 3.917826 2.187390 9.008608 3.447617 7.603605 8.843290 4.611135 6.090630 4.919018 5.854610 4.731336 4.884529 6.261227 3.766745 5.504855 5.053224 4.350515 0.000000 6.510399 3.417570 4.854893 3.607678 5.750847 2.767185 5.904186 7.071883 2.179520 6.611494 6.301870 7.926292 1.095141 7.397095 8.821971 2.184506 8.590617 3.856380 3.434344 4.763874 3.264388 4.203012 5.339350 6.126667 3.688149 2.435499 7.680027 7.760463 7.037249 5.401120 8.352370 0.000000 5.810903 4.297357 5.156572 5.978452 6.335788 5.459172 4.737050 6.212866 5.347734 3.444678 2.174136 3.918704 6.609703 1.095834 3.443258 6.958598 2.178471 4.795137 6.155392 4.463684 6.766580 6.613662 6.904131 7.090812 4.661054 6.369509 5.965750 7.258833 5.650509 2.492878 5.013480 7.469473 0.000000 4.883376 7.357200 6.051262 7.054504 6.822868 7.146975 4.681155 6.448671 7.893414 3.451631 3.932733 2.174411 9.306868 3.443220 1.095735 10.137799 2.182452 8.351184 9.707645 6.101048 8.063163 7.064742 7.841071 7.024501 6.223075 7.872197 5.550683 7.323369 6.484359 5.030040 2.526687 9.842880 4.348801 0.000000 8.440024 3.931142 6.378499 5.540656 7.144494 4.738844 7.588152 8.190272 3.446969 8.047687 7.371682 9.436436 2.181960 8.255682 10.139350 1.095378 9.610632 3.426980 2.185485 5.896854 5.067555 6.383670 6.535741 7.783550 5.497735 4.764679 8.942243 8.814193 7.848284 6.309226 10.045747 2.527131 8.018711 11.218236 0.000000 6.136601 6.534488 6.412709 7.379762 7.427293 7.086279 5.435345 7.067837 7.386709 3.934372 3.446666 3.438365 8.741531 2.180573 2.183195 9.285324 1.096200 7.223504 8.596221 6.039115 8.321599 7.720801 8.251150 7.951996 6.130365 7.908838 6.440846 8.047986 6.721424 4.344727 4.357005 9.472660 2.510274 2.514236 10.359703 0.000000 7.006494 2.090286 4.940092 5.202539 5.877590 4.564718 5.779622 6.203689 3.324936 5.521629 4.361646 6.788044 3.857545 4.818319 7.085496 3.428549 6.224640 1.096447 2.185312 3.911066 5.303369 6.267362 5.703379 6.871830 4.634104 5.409407 6.708098 7.037522 5.438299 3.356950 7.681659 4.951723 4.319790 8.157712 4.351591 6.799075 0.000000 8.645076 3.425645 6.415959 6.161446 7.201070 5.409986 7.542360 7.824207 3.893125 7.617534 6.615348 8.972292 3.438020 7.212741 9.416788 2.193928 8.626243 2.180432 1.094328 5.569580 5.890583 7.204442 6.695698 8.100416 5.857629 5.892889 8.534739 8.500314 7.169662 5.536694 9.770152 4.360358 6.728311 10.503784 2.543488 9.221159 2.524556 0.000000 C17H19NO 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 0 234.18799999999987 AuxInfo=1/0/N:8,5,17,14,15,16,19,11,12,13,4,6,18,3,10,9,7,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.2,19.1/rA:38O1N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s5;s2s6;s7;s10;s10;s9;s11;s12;s13;s14s15;s2;s16s18;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5296610 0.2389969 0.1949541 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= 59109 LenC2= 10521 LenP2D= 33878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 9.42D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 225 225 225 225 225 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -787.800991859447 -787.845542940783 -0.044551081336 -788.003732179974 -0.158189239191 -787.348952261775 0.654779918199 -788.060776522679 -0.711824260904 -788.119013742451 -0.058237219772 -788.119997553631 -0.000983811180 -788.120224981666 -0.000227428035 -788.120269818163 -0.000044836497 -788.120490419858 -0.000220601695 -788.120488250100 0.000002169757 -788.120491129673 -0.000002879573 -788.120491055496 0.000000074177 -788.120491156157 -0.000000100661 -788.120491159186 -0.000000003029 -788.120491159332 -0.000000000146 -788.120491159370 -0.000000000038 -788.120491159386 -0.000000000016 -788.120491159 18 7.840019737756e+02 -4.525741849416e+03 1.606991090539e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956745. IVT= 177694 IEndB= 177694 NGot= 402653184 MDV= 61700820 LenX= 61700820 LenY= 61648395 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= 26106 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= 402652572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790224. 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= 26106 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= 1.09D-14 1.00D-09 XBig12= 3.87D+02 1.02D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 1.05D+02 1.58D+00. 114 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 3.06D-01 5.97D-02. 114 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 6.49D-05 7.18D-04. 72 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 1.82D-08 1.39D-05. 4 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 1.43D-12 1.02D-07. 2 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 6.73D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 534 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.683 -10.264 193.592 -10.527 -28.015 136.226 398.424 -12.172 379.182 -34.776 -100.204 251.451 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3089.500S 2018-03-15T11:16:29.000+01:00 -18.74170 -14.00702 -9.97494 -9.95370 -9.94606 -9.93397 -9.92518 -9.92354 -9.91227 -9.91222 -9.90791 -9.90704 -9.90526 -9.90340 -9.90199 -9.89743 -9.89723 -9.88742 -9.87430 -0.93593 -0.87303 -0.77646 -0.74130 -0.73800 -0.71327 -0.68554 -0.67448 -0.66938 -0.62521 -0.58181 -0.57931 -0.56294 -0.54566 -0.53062 -0.52269 -0.47815 -0.47076 -0.45226 -0.44637 -0.42843 -0.41976 -0.40324 -0.39851 -0.39098 -0.38739 -0.37993 -0.37239 -0.37037 -0.36463 -0.34990 -0.34792 -0.34436 -0.33694 -0.33059 -0.31266 -0.31161 -0.30899 -0.30065 -0.29112 -0.28652 -0.27566 -0.27395 -0.26656 -0.23936 -0.22826 -0.22581 -0.21259 -0.19116 -0.08676 -0.07079 -0.05675 -0.03783 -0.00193 0.06895 0.08779 0.08840 0.10066 0.10365 0.10610 0.11473 0.11643 0.11691 0.12942 0.13460 0.13677 0.13946 0.14428 0.14726 0.15100 0.15689 0.16163 0.16936 0.17444 0.18210 0.19080 0.19547 0.20251 0.20648 0.21421 0.21734 0.21870 0.22122 0.23886 0.24107 0.24602 0.25316 0.25794 0.26548 0.26686 0.27425 0.28097 0.28312 0.28622 0.29758 0.31089 0.32759 0.32838 0.33287 0.33664 0.34049 0.34444 0.34798 0.35085 0.35455 0.35851 0.36856 0.37231 0.37425 0.37935 0.38087 0.39078 0.39495 0.39811 0.40359 0.40579 0.41260 0.42003 0.42814 0.43775 0.44265 0.45513 0.46390 0.47400 0.48213 0.48805 0.49605 0.51468 0.51697 0.53307 0.54988 0.55210 0.56127 0.56913 0.57869 0.59517 0.59712 0.60185 0.61809 0.63386 0.63697 0.65950 0.67113 0.69832 0.70212 0.72412 0.74236 0.76475 0.78991 0.80570 0.82198 0.83289 0.87169 0.87914 0.88545 0.89630 0.91148 0.93005 0.93938 0.94783 0.98056 0.99252 1.00093 1.01273 1.02347 1.05110 1.05717 1.08707 1.09723 1.09917 1.11477 1.12745 1.14218 1.15909 1.16427 1.17739 1.20666 1.21332 1.23838 1.25044 1.28707 1.31663 1.33722 1.38765 1.40679 1.43805 1.46074 1.50375 1.54746 1.74650 22.31907 22.34284 22.47657 22.50369 22.53299 22.55908 22.56640 22.60354 22.61977 22.63461 22.66622 22.67280 22.68810 22.70420 22.71020 22.72957 22.78668 31.54308 41.58082 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 C C H H H H H H H H H H H H H H H H H H H -0.226885 -0.072629 -0.144873 -0.451107 -0.401138 -0.520426 0.071905 -0.705364 0.218759 0.313980 -0.396374 -0.363002 -0.344950 -0.257930 -0.230862 -0.176803 -0.230245 -0.351761 -0.185123 0.249541 0.206831 0.249611 0.197120 0.225782 0.239570 0.210891 0.230967 0.214912 0.209192 0.305534 0.273730 0.241837 0.228426 0.229749 0.239449 0.229118 0.239060 0.233508 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N C C C C C C C C C C C C C C C C C -0.226885 -0.072629 0.104667 0.005336 0.021764 -0.069965 0.071905 -0.050293 0.218759 0.313980 -0.090841 -0.089272 -0.103113 -0.029505 -0.001114 0.062646 -0.001126 -0.112701 0.048385 0.00000 -1.52266676e+00 -7.72582788e-01 4.80631859e-01 2.30683462e+02 -1.02636210e+01 1.93591694e+02 -1.05270964e+01 -2.80148109e+01 1.36225787e+02 -2.5952 -0.0003 0.0003 0.0006 2.3209 8.3207 24.0668 27.0926 46.4043 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 23.5560 26.9930 46.3909 57.2053 61.2347 94.9227 108.4064 120.4980 154.9632 177.1462 184.0234 235.6587 286.2160 299.4067 322.6949 347.1859 388.6325 404.2430 406.2140 417.7796 437.3074 485.4375 508.4720 573.9735 612.3153 622.8952 637.3194 694.3885 710.7392 712.3612 751.4087 767.2051 779.2078 800.7116 815.1450 840.8024 872.2341 897.1201 907.1715 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