Gaussian 09 GINC-KIMIK2024 CBGUSER 000221717 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 224.1699999999999 0 1 AuxInfo=1/0/N:10,9,8,5,6,18,16,17,4,14,15,12,7,3,13,11,2,1/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,15.3,16.3,17.1/rA:42OO1CCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s6;s5;s8;s1s2;s11;s12;s13;s13;s14;s15;s16s17;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21392.inp" -scrdir="/scratch/" chk=000221717.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 000221717 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 7 11 11 4 5 7 19 6 20 21 9 22 23 8 24 25 26 27 10 28 29 30 31 32 33 34 35 12 13 36 37 14 15 16 38 17 39 18 40 18 41 42 1.4634 1.3731 1.2088 1.5417 1.542 1.5365 1.1211 1.5341 1.1082 1.1073 1.5252 1.1086 1.1088 1.5353 1.1069 1.108 1.1049 1.1038 1.527 1.1076 1.1077 1.1017 1.0953 1.0953 1.0959 1.096 1.0958 1.5068 1.5048 1.1147 1.1154 1.4035 1.4021 1.3961 1.0931 1.3983 1.088 1.3994 1.0892 1.3979 1.0889 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 7 4 4 4 5 5 7 3 3 3 6 6 20 3 3 3 9 9 22 4 4 4 8 8 24 1 1 1 3 3 26 6 6 6 10 10 28 5 5 5 30 30 31 8 8 8 33 33 34 1 1 2 11 11 11 13 13 36 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 11 5 7 19 7 19 19 6 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 3 26 27 26 27 27 10 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 2 12 12 13 36 37 36 37 37 14 15 15 16 38 38 17 39 39 18 40 40 18 41 41 17 42 42 118.3852 112.5608 108.8531 108.6776 112.0031 107.2339 107.3197 112.0138 109.6671 109.9565 109.8351 109.3125 105.8699 114.6032 108.5627 108.6776 109.272 109.4923 105.8682 111.4357 110.059 109.8663 109.8041 109.7431 105.7769 107.5807 110.0114 102.3306 113.1829 112.8 110.3274 111.6546 109.9317 109.8697 109.6924 109.6896 105.8369 111.3926 111.1571 111.9051 106.945 107.6721 107.5305 111.6492 111.6278 111.1736 107.3773 107.3979 107.3825 122.6585 108.2287 129.1095 112.0767 109.8477 108.4805 111.2058 109.4793 105.5043 120.2536 119.8222 119.9117 119.9206 119.7831 120.2892 119.8368 120.4124 119.7507 120.2171 119.7793 120.0035 120.2663 119.7446 119.989 119.8466 120.0505 120.1027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 11 11 11 7 7 5 5 5 7 7 7 19 19 19 4 4 4 7 7 7 19 19 19 4 4 4 5 5 5 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 6 6 6 28 28 28 29 29 29 1 1 1 2 2 2 11 11 36 36 37 37 12 12 15 15 12 12 14 14 13 13 38 38 13 13 39 39 14 14 40 40 15 15 41 41 1 1 1 1 1 3 3 3 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 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 7 7 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 3 26 27 2 12 6 20 21 6 20 21 6 20 21 9 22 23 9 22 23 9 22 23 1 26 27 1 26 27 1 26 27 8 24 25 8 24 25 8 24 25 30 31 32 30 31 32 30 31 32 10 28 29 10 28 29 10 28 29 33 34 35 33 34 35 33 34 35 13 36 37 13 36 37 14 15 14 15 14 15 16 38 16 38 17 39 17 39 18 40 18 40 18 41 18 41 17 42 17 42 16 42 16 42 109.7825 -13.9203 -131.1814 1.6658 -177.7243 70.4919 -51.7281 -167.7506 -164.7182 73.0617 -42.9607 -48.135 -170.355 73.6225 65.9051 -171.6354 -56.928 -57.1396 65.3198 -179.9727 -174.6256 -52.1662 62.5413 166.7802 -71.4711 54.6821 -68.103 53.6457 179.7989 49.3316 171.0803 -62.7664 179.5956 57.533 -58.5519 -58.2803 179.6571 63.5722 57.4695 -64.5931 179.322 67.3179 -173.5217 -53.2742 -54.7565 64.4039 -175.3487 -170.2896 -51.1292 69.1183 179.9689 -58.0506 58.0349 -57.8213 64.1592 -179.7553 58.0451 -179.9744 -63.8889 60.1038 -60.0975 -179.9799 -62.0144 177.7843 57.9019 -177.8586 61.9401 -57.9422 -119.544 4.608 119.4606 61.1178 -174.7303 -59.8777 -51.6216 129.6638 -175.0132 6.2723 68.7953 -109.9192 -178.5204 2.4425 0.193 -178.8442 178.421 -1.7326 -0.298 179.5484 0.0785 -179.8408 179.1107 -0.8085 0.1325 -179.9681 -179.715 0.1845 -0.2443 179.904 179.6748 -0.1769 0.1385 179.99 -179.7607 0.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 252 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 42 42 42 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= 12246 NPrTT= 61176 LenC2= 10174 LenP2D= 31979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 9.76D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00251 0.00296 0.00307 0.00363 0.00404 0.00414 0.00565 0.00632 0.00954 0.01510 0.02052 0.02074 0.02093 0.02106 0.02108 0.02114 0.02116 0.02122 0.02584 0.03400 0.03463 0.03467 0.03494 0.03715 0.04426 0.04663 0.04778 0.04796 0.04809 0.04837 0.05066 0.05417 0.05466 0.05489 0.05552 0.05564 0.05671 0.06374 0.07000 0.08364 0.08394 0.08570 0.08907 0.09787 0.11773 0.12159 0.12235 0.12364 0.12617 0.13120 0.13829 0.15243 0.15829 0.15959 0.15962 0.15999 0.16001 0.16004 0.16008 0.16016 0.16063 0.16107 0.17494 0.18746 0.20493 0.21821 0.21866 0.21973 0.22096 0.22179 0.22512 0.23004 0.23667 0.24393 0.25165 0.25492 0.28421 0.28739 0.28954 0.29121 0.29521 0.29793 0.30677 0.31462 0.31929 0.32012 0.32219 0.32575 0.32716 0.32781 0.32829 0.32842 0.32852 0.32894 0.32971 0.33091 0.33236 0.33347 0.33538 0.33899 0.34123 0.34173 0.34188 0.34213 0.34442 0.34576 0.34917 0.34980 0.35008 0.35063 0.41589 0.41700 0.42102 0.45057 0.45886 0.46031 0.47442 0.51104 0.85104 RFO step: Lambda=-2.96209678D-08. 1 2 0.00113186 0.00000072 0.00000035 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.82799 2.63588 2.36849 2.93912 2.93880 2.91227 2.10007 2.92009 2.09653 2.09904 2.92174 2.09346 2.09255 2.92195 2.09832 2.09470 2.08713 2.08605 2.91746 2.09625 2.09642 2.08718 2.08900 2.08925 2.09089 2.09091 2.08910 2.88347 2.89223 2.08137 2.08772 2.68104 2.67672 2.66877 2.07166 2.67229 2.07217 2.67384 2.07097 2.67101 2.07095 2.07079 2.05857 1.98794 1.89130 1.87687 1.96348 1.87108 1.86744 1.99580 1.91653 1.89546 1.90538 1.89371 1.85130 2.01650 1.89027 1.89114 1.90478 1.90783 1.84569 1.96729 1.91016 1.91965 1.90691 1.89993 1.85655 1.92669 1.89496 1.82412 1.96004 1.93443 1.91843 1.97074 1.90630 1.90450 1.91256 1.91198 1.85411 1.94606 1.92389 1.95049 1.87240 1.89368 1.87417 1.93742 1.93720 1.94624 1.87793 1.88114 1.88113 2.16664 1.93005 2.18624 1.94162 1.90436 1.86810 1.92862 1.91876 1.90099 2.10172 2.10330 2.07816 2.10146 2.08419 2.09747 2.10414 2.08670 2.09235 2.09883 2.09006 2.09429 2.09620 2.09130 2.09568 2.08756 2.09767 2.09796 1.99124 -0.16433 -2.21113 -0.02360 3.09503 1.01892 -1.12962 3.13638 -3.06475 1.06990 -0.94728 -1.05178 3.08287 1.06568 1.00208 -3.13902 -1.14469 -1.15892 0.98317 2.97750 3.07608 -1.06503 0.92931 2.95785 -1.20798 0.94528 -1.11161 1.00575 -3.12418 0.93874 3.05610 -1.07383 3.04925 0.92340 -1.11025 -1.07938 3.07795 1.04431 0.93082 -1.19503 3.05451 1.06971 -3.13581 -1.05308 -1.06465 1.01301 3.09574 -3.07555 -0.99789 1.08484 3.13018 -1.02037 0.99958 -1.02532 1.10732 3.12727 0.99536 3.12800 -1.13524 1.04510 -1.04263 -3.14028 -1.08402 3.11144 1.01379 -3.11169 1.08376 -1.01389 -1.73508 0.39718 2.45167 1.38323 -2.76770 -0.71320 -1.17160 1.96614 2.99344 -0.15201 0.89459 -2.25086 -3.14014 0.01334 0.00525 -3.12445 3.13878 -0.00473 -0.00662 3.13306 -0.00027 3.14079 3.12935 -0.01279 0.00299 -3.13863 -3.13668 0.00489 -0.00342 3.13920 3.13871 -0.00185 0.00207 -3.14056 -3.13950 0.00106 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -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 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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-0.00049 -0.00053 -0.00053 -0.00051 -0.00056 -0.00055 -0.00128 -0.00127 -0.00122 -0.00121 -0.00120 -0.00115 -0.00130 -0.00130 -0.00124 -0.00009 -0.00008 -0.00009 -0.00007 -0.00005 -0.00006 -0.00004 -0.00003 -0.00004 0.00019 0.00020 0.00019 0.00017 0.00017 0.00017 0.00018 0.00019 0.00018 0.00022 0.00017 0.00028 -0.00025 -0.00031 -0.00019 -0.00009 -0.00020 -0.00003 -0.00015 -0.00012 -0.00023 -0.00008 -0.00002 0.00003 0.00009 0.00011 0.00002 0.00000 -0.00009 -0.00004 -0.00002 -0.00010 -0.00008 -0.00002 -0.00007 0.00008 0.00003 0.00002 0.00003 0.00000 0.00002 0.00001 -0.00001 0.00006 0.00004 0.00006 0.00000 0.00001 0.00000 0.00001 -0.00005 -0.00003 0.00005 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00006 0.00005 0.00001 -0.00003 0.00004 -0.00004 0.00000 0.00002 0.00003 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00001 -0.00015 -0.00013 -0.00003 0.00014 -0.00007 0.00006 0.00005 -0.00004 -0.00009 0.00006 -0.00001 0.00005 0.00002 -0.00019 0.00008 0.00000 0.00009 0.00004 0.00001 0.00005 0.00002 -0.00009 0.00001 -0.00001 0.00002 -0.00005 -0.00010 0.00002 0.00005 0.00001 0.00007 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00002 -0.00008 -0.00002 0.00004 0.00009 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 0.00008 0.00004 -0.00012 -0.00030 0.00009 0.00009 0.00004 0.00001 0.00007 -0.00012 0.00010 0.00002 0.00001 0.00002 -0.00003 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00053 0.00057 0.00053 0.00001 -0.00037 -0.00014 -0.00004 -0.00005 -0.00035 -0.00024 -0.00026 -0.00023 -0.00013 -0.00014 -0.00092 -0.00088 -0.00083 -0.00073 -0.00069 -0.00064 -0.00079 -0.00075 -0.00070 0.00073 0.00060 0.00073 0.00049 0.00036 0.00049 0.00056 0.00043 0.00056 -0.00070 -0.00075 -0.00074 -0.00084 -0.00090 -0.00088 -0.00079 -0.00085 -0.00083 -0.00145 -0.00149 -0.00143 -0.00149 -0.00153 -0.00146 -0.00156 -0.00160 -0.00154 -0.00009 -0.00010 -0.00010 -0.00003 -0.00004 -0.00004 0.00000 -0.00001 -0.00001 0.00019 0.00019 0.00018 0.00021 0.00021 0.00020 0.00020 0.00020 0.00019 0.00070 0.00062 0.00080 0.00031 0.00023 0.00041 -0.00054 -0.00069 -0.00049 -0.00064 -0.00061 -0.00076 -0.00010 -0.00006 0.00005 0.00009 0.00013 0.00008 -0.00002 -0.00007 -0.00005 -0.00002 -0.00009 -0.00006 -0.00001 -0.00004 0.00004 0.00001 0.00002 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00004 0.00003 2.82805 2.63588 2.36849 2.93911 2.93882 2.91223 2.10004 2.92014 2.09653 2.09901 2.92172 2.09346 2.09255 2.92193 2.09832 2.09472 2.08713 2.08603 2.91746 2.09626 2.09642 2.08718 2.08901 2.08926 2.09089 2.09091 2.08911 2.88342 2.89228 2.08137 2.08770 2.68108 2.67667 2.66877 2.07167 2.67232 2.07216 2.67387 2.07098 2.67101 2.07096 2.07079 2.05842 1.98781 1.89127 1.87700 1.96341 1.87114 1.86749 1.99576 1.91645 1.89552 1.90537 1.89376 1.85133 2.01631 1.89035 1.89114 1.90487 1.90787 1.84570 1.96734 1.91017 1.91956 1.90693 1.89992 1.85658 1.92663 1.89486 1.82414 1.96009 1.93444 1.91850 1.97073 1.90628 1.90450 1.91256 1.91199 1.85411 1.94603 1.92390 1.95041 1.87237 1.89372 1.87425 1.93739 1.93720 1.94625 1.87794 1.88114 1.88113 2.16672 1.93009 2.18612 1.94132 1.90446 1.86820 1.92866 1.91877 1.90106 2.10160 2.10340 2.07818 2.10147 2.08420 2.09745 2.10411 2.08673 2.09234 2.09880 2.09009 2.09429 2.09622 2.09131 2.09566 2.08757 2.09767 2.09794 1.99177 -0.16376 -2.21060 -0.02359 3.09465 1.01877 -1.12966 3.13633 -3.06509 1.06966 -0.94754 -1.05202 3.08274 1.06554 1.00116 -3.13991 -1.14553 -1.15964 0.98248 2.97686 3.07529 -1.06577 0.92861 2.95857 -1.20738 0.94601 -1.11112 1.00611 -3.12369 0.93930 3.05653 -1.07327 3.04855 0.92264 -1.11098 -1.08023 3.07705 1.04342 0.93003 -1.19588 3.05368 1.06826 -3.13730 -1.05451 -1.06614 1.01148 3.09428 -3.07711 -0.99949 1.08330 3.13009 -1.02047 0.99948 -1.02535 1.10728 3.12722 0.99536 3.12799 -1.13525 1.04529 -1.04244 -3.14010 -1.08381 3.11165 1.01399 -3.11150 1.08396 -1.01370 -1.73438 0.39779 2.45247 1.38354 -2.76747 -0.71279 -1.17214 1.96544 2.99295 -0.15265 0.89398 -2.25162 -3.14024 0.01328 0.00530 -3.12436 3.13891 -0.00465 -0.00663 3.13299 -0.00031 3.14076 3.12926 -0.01285 0.00298 -3.13867 -3.13664 0.00489 -0.00341 3.13924 3.13870 -0.00184 0.00208 -3.14056 -3.13945 0.00109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.004722 0.001132 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.246390e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 7 11 11 4 5 7 19 6 20 21 9 22 23 8 24 25 26 27 10 28 29 30 31 32 33 34 35 12 13 36 37 14 15 16 38 17 39 18 40 18 41 42 1.4965 1.3948 1.2533 1.5553 1.5551 1.5411 1.1113 1.5452 1.1094 1.1108 1.5461 1.1078 1.1073 1.5462 1.1104 1.1085 1.1045 1.1039 1.5439 1.1093 1.1094 1.1045 1.1055 1.1056 1.1064 1.1065 1.1055 1.5259 1.5305 1.1014 1.1048 1.4187 1.4165 1.4123 1.0963 1.4141 1.0965 1.4149 1.0959 1.4134 1.0959 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 7 4 4 4 5 5 7 3 3 3 6 6 20 3 3 3 9 9 22 4 4 4 8 8 24 1 1 1 3 3 26 6 6 6 10 10 28 5 5 5 30 30 31 8 8 8 33 33 34 1 1 2 11 11 11 13 13 36 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 11 5 7 19 7 19 19 6 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 3 26 27 26 27 27 10 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 2 12 12 13 36 37 36 37 37 14 15 15 16 38 38 17 39 39 18 40 40 18 41 41 17 42 42 117.9476 113.9004 108.3634 107.5365 112.4989 107.2051 106.9963 114.3507 109.8093 108.6018 109.1701 108.5016 106.0719 115.5372 108.3044 108.3546 109.1359 109.3107 105.75 112.7177 109.444 109.988 109.2581 108.858 106.3726 110.3911 108.5731 104.5143 112.3022 110.8348 109.9181 112.9151 109.2227 109.1196 109.5815 109.5481 106.2327 111.5012 110.2306 111.755 107.2806 108.5 107.3818 111.0058 110.9934 111.5113 107.5972 107.7811 107.7805 124.1393 110.5839 125.2624 111.2464 109.112 107.0344 110.5018 109.9368 108.9189 120.4197 120.5104 119.0695 120.405 119.4152 120.1763 120.5581 119.5592 119.8826 120.2544 119.7518 119.9939 120.1035 119.8229 120.0736 119.6083 120.1876 120.2041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 11 11 11 7 7 5 5 5 7 7 7 19 19 19 4 4 4 7 7 7 19 19 19 4 4 4 5 5 5 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 6 6 6 28 28 28 29 29 29 1 1 1 2 2 2 11 11 36 36 37 37 12 12 15 15 12 12 14 14 13 13 38 38 13 13 39 39 14 14 40 40 15 15 41 1 1 1 1 1 3 3 3 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 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 7 7 7 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 3 26 27 2 12 6 20 21 6 20 21 6 20 21 9 22 23 9 22 23 9 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179.5112 -0.0152 179.9537 179.2984 -0.7326 0.1713 -179.8302 -179.7186 0.2799 -0.1962 179.8632 179.8349 -0.1057 0.1187 -179.9407 -179.8799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:10,9,8,5,6,18,16,17,4,14,15,12,7,3,13,11,2,1/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,15.3,16.3,17.1/rA:42OO1CCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s6;s5;s8;s1s2;s11;s12;s13;s13;s14;s15;s16s17;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.266690 0.000000 2.420872 3.686190 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5.045198 3.777821 3.886327 5.232611 6.492596 5.558029 1.779688 0.000000 4.595735 4.397028 2.914576 2.860387 2.209050 3.252915 3.636541 4.201781 1.105581 5.157886 4.847257 6.208508 7.362316 7.729774 8.338706 8.966447 9.499153 9.785175 3.883824 2.331345 3.898085 3.110439 2.556587 4.078945 2.672373 3.266616 4.473260 4.976443 3.897979 1.793633 1.781727 0.000000 7.725750 9.054321 5.325400 4.283422 5.750183 2.843110 6.654779 2.198261 6.354974 1.106449 8.824394 9.932115 11.026240 11.876127 11.393817 12.977235 12.539897 13.291348 5.192182 4.823862 4.455386 6.661593 5.088755 2.624418 3.149724 7.127156 6.694918 2.548673 3.108440 7.198921 6.901527 5.748124 0.000000 7.856070 8.748465 5.362078 4.275700 5.428502 2.841819 6.705595 2.198111 5.623044 1.106459 8.748621 9.969522 11.136040 11.837657 11.712190 13.002136 12.890650 13.499172 5.550883 4.459226 4.772967 6.436467 4.764244 3.174639 2.601566 6.932839 6.956973 3.108566 2.547940 6.515228 6.024469 4.837999 1.785698 0.000000 8.545778 9.598250 6.114199 4.771875 6.569990 3.539037 7.276047 2.203926 6.817652 1.105507 9.563185 10.825614 11.840429 12.533372 12.290564 13.583919 13.362847 13.979166 6.248777 4.951154 4.880454 7.602838 6.067143 3.824294 3.806464 7.528657 7.264640 2.529949 2.529513 7.560997 7.403143 5.981640 1.787024 1.787025 0.000000 2.435455 3.305415 4.605833 6.101703 4.648882 7.130010 3.924622 8.547068 5.490284 9.662292 2.154507 1.101413 2.176315 3.463951 2.647621 4.629548 4.057398 4.870018 4.440042 6.523134 6.331669 3.744496 5.371687 6.977606 7.257932 4.406328 4.398526 8.657452 8.869131 5.156750 5.850635 6.457924 9.598106 9.790142 10.642588 0.000000 3.228592 2.673732 5.273652 6.733442 4.928862 7.804897 4.527805 9.220871 5.300806 10.356270 2.129899 1.104776 2.171654 2.806886 3.325580 4.157608 4.526143 4.861981 5.435654 6.897406 7.141647 3.986206 5.751867 7.855073 7.740504 4.596441 5.226575 9.476561 9.365340 4.771301 5.444708 6.346092 10.441047 10.339046 11.335033 1.795187 0.000000 4.310858 2.854910 6.471592 7.630400 6.430703 8.981583 5.239393 10.175239 6.365493 11.514687 3.061072 2.756399 2.177706 1.096273 3.436103 2.180076 3.921052 3.445361 6.904362 7.496203 7.860419 5.797761 7.460146 9.265635 9.033478 4.880663 5.686008 10.317462 10.088192 5.454176 6.680753 7.217489 11.782596 11.580477 12.360834 3.815178 2.701070 0.000000 3.791871 4.849960 6.118102 7.414718 6.617277 8.570141 5.133431 9.827585 7.493468 11.036348 3.766589 2.758663 2.177436 3.437746 1.096544 3.918324 2.178821 3.442358 5.821429 7.879336 7.301969 5.883459 7.363963 8.347905 8.943227 5.664522 5.109030 9.685554 10.184791 7.046541 8.023640 8.341938 10.911675 11.359319 11.928138 2.389821 3.599445 4.341808 0.000000 6.174799 5.118367 8.454471 9.482154 8.688752 10.936196 7.042215 12.005472 8.669915 13.432862 5.195488 4.734088 3.447015 2.175212 3.917693 1.095910 3.438800 2.180234 8.813271 9.340888 9.485547 8.116048 9.740571 11.204348 11.142665 6.716747 7.167015 11.978292 11.897018 7.710683 9.089863 9.424768 13.696574 13.624438 14.202456 5.595135 4.895886 2.507177 5.014223 0.000000 5.822246 6.447864 8.184292 9.306324 8.825981 10.597528 6.961247 11.708608 9.527988 13.021385 5.639665 4.735790 3.448124 3.920728 2.177646 3.439569 1.095900 2.179733 7.989882 9.648476 9.024406 8.176143 9.665070 10.454364 11.066822 7.304549 6.715088 11.434341 11.975790 8.907990 10.117509 10.310010 12.950848 13.433643 13.823584 4.738570 5.444867 5.016933 2.505457 4.347132 0.000000 6.774014 6.558231 9.174137 10.210033 9.691369 11.644171 7.759240 12.691714 10.022916 14.111062 6.189393 5.469506 3.939004 3.444606 3.443975 2.182233 2.181060 1.095812 9.267919 10.287954 9.996424 9.090592 10.673946 11.722938 12.032327 7.745304 7.605410 12.481242 12.748761 9.186898 10.567210 10.774709 14.221188 14.457340 14.868030 5.945561 5.936627 4.350984 4.348477 2.513802 2.513891 0.000000 1.1392670 0.1243380 0.1189263 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= 213 213 213 213 213 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 12246 NPrTT= 61176 LenC2= 10135 LenP2D= 31769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.11D-03 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= 216 216 216 216 216 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -773.071707146354 -773.134118957119 -0.062411810765 -773.378777253709 -0.244658296590 -772.206416895569 1.172360358140 -773.375377925584 -1.168961030015 -773.510804512566 -0.135426586982 -773.512269890673 -0.001465378107 -773.512595138146 -0.000325247473 -773.512655541077 -0.000060402931 -773.512663211614 -0.000007670536 -773.512993787590 -0.000330575976 -773.512993947600 -0.000000160011 -773.512993988963 -0.000000041362 -773.512994158233 -0.000000169270 -773.512994177944 -0.000000019711 -773.512994178220 -0.000000000276 -773.512994178319 -0.000000000099 -773.512994178322 -0.000000000003 -773.512994178 18 7.702621473274e+02 -4.339372311904e+03 1.526079480183e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 939524096 MDV= 598572104 LenX= 598572104 LenY= 598519679 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. -3.81734964e-01 -4.14077854e-01 -3.60215090e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001892123 -0.013114830 -0.009290723 0.004243392 0.049478312 0.047341888 0.000112038 -0.008065471 0.001589389 0.000974068 0.000463994 -0.001788232 0.000629283 0.000800804 -0.009113537 -0.001077191 0.000947759 0.004217477 -0.004145325 -0.006091539 0.000763767 -0.000759864 0.000349679 0.000050402 0.005080174 0.004293295 0.005877000 -0.005852774 -0.001154100 0.001651058 0.000510904 -0.036260836 -0.044021087 -0.001025955 0.002666405 -0.019459384 -0.003787400 0.000622043 -0.004263014 -0.003754391 0.007849966 0.003999324 -0.000744941 -0.002875137 -0.002482531 0.003926889 0.005740354 0.007219295 0.006362797 -0.008404890 -0.003491766 0.009575265 -0.001305537 0.004074837 -0.000182479 0.001489430 0.006642411 -0.001143879 -0.000573225 0.000126233 -0.000093156 -0.001889356 -0.000483184 -0.000633175 0.000670797 -0.000668318 0.001594740 -0.000740717 -0.000330479 0.000577164 -0.002184198 -0.000392443 -0.001608642 0.000222542 0.000879840 -0.001260689 -0.000901299 -0.000483787 -0.006501894 0.000782670 0.002436486 0.001111704 -0.001093782 -0.000204944 0.000754061 0.001176892 0.000168625 0.000613489 0.000561150 0.000332987 -0.001158079 0.005940718 -0.002535379 -0.005506282 0.000537757 0.004132333 0.001365620 -0.004650260 -0.004781314 -0.000184987 0.006299206 -0.002453834 -0.006091899 -0.001485235 0.002959871 0.000953822 0.004873302 0.007867430 -0.000800517 -0.001138828 0.004394982 -0.000695942 0.000920273 -0.000045060 -0.002945712 -0.002872451 -0.003992262 0.001810444 0.002779965 0.003198327 0.002880911 -0.003736264 -0.001518235 0.004986286 -0.000929358 0.001875548 0.049478312 0.008909024 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -773.524288743423 -773.524479777359 -0.000191033935 -773.524478730728 0.000001046631 -773.524613707481 -0.000134976753 -773.524612184945 0.000001522536 -773.524614448844 -0.000002263899 -773.524614528035 -0.000000079191 -773.524614550082 -0.000000022048 -773.524614551524 -0.000000001442 -773.524614551762 -0.000000000238 -773.524614551762 0.000000000001 -773.524614552 11 7.694331821709e+02 -4.305527034742e+03 1.509673352549e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 939524096 MDV= 598572104 LenX= 598572104 LenY= 598519679 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. (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 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1.06480 0.42448 0.32910 0.29356 1.17435 0.81410 0.72497 0.56999 0.84508 0.88344 0.88255 0.00065 0.02227 0.07114 1.17430 0.81420 0.72083 0.64703 0.85796 0.91155 0.88525 0.06011 0.19910 0.15248 1.17430 0.81426 0.72172 0.65186 0.92340 0.84685 0.88451 0.17693 0.06422 0.15959 1.17430 0.81423 0.72419 0.61719 0.85823 0.91144 0.88340 0.04623 0.19372 0.14533 1.17443 0.81404 0.74387 0.66518 0.75389 0.97254 0.85167 0.04473 0.22627 0.12838 1.17431 0.81427 0.72386 0.61167 0.85477 0.90894 0.88563 0.04397 0.18460 0.15296 1.17423 0.81439 0.72235 0.69561 0.92559 0.88810 0.89517 0.24350 0.17919 0.18492 1.17426 0.81436 0.72482 0.68524 0.87787 0.91643 0.90520 0.15774 0.23190 0.20951 1.17469 0.81393 0.80995 0.24702 0.82731 0.76792 0.82623 0.06963 0.08767 0.08737 1.17420 0.81412 0.72231 0.73741 0.86174 0.95024 0.89484 0.10007 0.23556 0.16495 1.17442 0.81401 0.75693 0.38717 0.83948 0.88074 0.85210 -0.00671 -0.11655 -0.03414 1.17439 0.81406 0.75267 0.55577 0.86441 0.90155 0.84587 0.10674 0.22876 0.12291 1.17441 0.81407 0.75355 0.54591 0.86927 0.87829 0.86092 0.14376 0.13263 0.23501 1.17442 0.81415 0.75638 0.51798 0.86392 0.88045 0.85777 0.09723 0.06252 0.19513 1.17442 0.81416 0.75614 0.51803 0.86136 0.89569 0.84557 0.08898 0.17151 0.09627 1.17442 0.81418 0.75551 0.53212 0.87634 0.87819 0.84731 0.17956 0.06118 0.12317 0.51481 0.27710 0.51357 0.28150 0.51359 0.30006 0.51473 0.27658 0.51591 0.27317 0.51322 0.29647 0.51500 0.28003 0.50845 0.25115 0.51547 0.26264 0.51411 0.29161 0.51395 0.28929 0.50955 0.23865 0.51086 0.27628 0.51271 0.27489 0.51093 0.27884 0.51083 0.27846 0.51129 0.27189 0.50964 0.25460 0.50627 0.25398 0.51333 0.23068 0.51614 0.25059 0.51592 0.25779 0.51610 0.25813 0.51591 0.25574 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.255393 -0.250994 0.011453 -0.422815 -0.417625 -0.368270 -0.375011 -0.354990 -0.723060 -0.697334 0.288300 -0.655436 0.452542 -0.367128 -0.407805 -0.219968 -0.222107 -0.241989 0.208085 0.204928 0.186351 0.208699 0.210925 0.190305 0.204970 0.240397 0.221890 0.194279 0.196760 0.251797 0.212868 0.212399 0.210236 0.210715 0.216826 0.235763 0.239750 0.255997 0.233270 0.226295 0.225774 0.228348 0.00000 -3.32810185e-01 -5.67582932e-01 -3.37279749e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8459 -1.4427 -0.8573 1.8793 -101.8444 -110.4270 -109.0161 -1.7917 0.8556 -1.2811 5.2514 -3.3311 -1.9203 -1.7917 0.8556 -1.2811 128.0408 -46.7117 2.5183 43.8239 -32.5514 34.5059 39.6084 -11.8699 -7.8170 7.7750 -10996.2892 -1007.5973 -496.4580 -224.6433 211.3445 -85.1586 -5.4176 27.0333 13.4230 -1939.6271 -1907.6339 -245.9701 39.3929 -2.9907 -12.5508 0 -773.5246146 7.83E-9 1.099E-5 3.9042943,-2.4766167,-1.4276776,-1.3320619,0.6360903,-0.9524871 C01 [X(C16H24O2)] -0.3328102 -0.5675829 -0.3372797 @ 0.000023559 0.000001416 -0.000023813 0.000027023 -0.000009140 0.000008320 0.000017914 -0.000017384 -0.000005359 0.000010259 -0.000004474 0.000008284 0.000001636 0.000016728 0.000004071 -0.000016949 -0.000006288 -0.000000018 -0.000029017 -0.000001827 0.000023327 -0.000000176 0.000003476 -0.000008322 -0.000004066 -0.000006941 0.000021007 0.000003006 0.000004340 -0.000001421 -0.000027506 -0.000002559 -0.000003087 -0.000021379 0.000028537 0.000004131 0.000005139 -0.000042544 -0.000013189 0.000003859 0.000004555 0.000011271 -0.000024268 0.000024558 -0.000010557 -0.000001823 0.000005797 0.000003067 0.000008385 -0.000002452 -0.000004293 0.000001258 -0.000020202 -0.000017054 0.000003904 0.000012213 0.000001419 0.000004445 0.000002466 0.000002452 -0.000005262 0.000004621 -0.000005177 0.000001038 0.000014518 -0.000000551 -0.000000901 -0.000000477 0.000006800 0.000000254 0.000007381 -0.000004100 0.000000143 0.000011457 0.000011156 0.000008768 -0.000000567 -0.000001924 -0.000000699 -0.000001608 -0.000016868 0.000000890 -0.000003698 -0.000008327 0.000001310 -0.000006131 0.000000721 0.000002276 -0.000008271 0.000015301 0.000011198 0.000003076 0.000015167 -0.000007714 -0.000007704 0.000007504 0.000000066 0.000005217 -0.000004121 -0.000000448 0.000007622 0.000003278 -0.000003096 -0.000000097 -0.000000486 0.000000153 0.000008097 -0.000002806 0.000002532 0.000002091 0.000007605 -0.000003215 -0.000003082 0.000009703 0.000002152 0.000004365 -0.000007989 0.000003730 -0.000012518 0.000001308 -0.000000433 -0.000002974 -0.000016184 0.000002054 -0.000011597 -0.000010244 224.1699999999999 AuxInfo=1/0/N:10,9,8,5,6,18,16,17,4,14,15,12,7,3,13,11,2,1/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,15.3,16.3,17.1/rA:42OO1CCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s6;s5;s8;s1s2;s11;s12;s13;s13;s14;s15;s16s17;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000221717 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:10,9,8,5,6,18,16,17,4,14,15,12,7,3,13,11,2,1/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,15.3,16.3,17.1/rA:42OO1CCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s6;s5;s8;s1s2;s11;s12;s13;s13;s14;s15;s16s17;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2181.inp" -scrdir="/scratch/" chk=000221717-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 000221717 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000078 0.000019 0.044887 0.014694 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.452481e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1252.8958711195 228 528 228 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:10,9,8,5,6,18,16,17,4,14,15,12,7,3,13,11,2,1/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,15.3,16.3,17.1/rA:42OO1CCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s6;s5;s8;s1s2;s11;s12;s13;s13;s14;s15;s16s17;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340668 0.000000 2.494330 3.829907 0.000000 3.838410 4.945378 1.555314 0.000000 3.050976 3.691809 1.555147 2.607180 0.000000 5.081245 6.229306 2.605510 1.545245 3.141837 0.000000 1.496508 2.814163 1.541107 2.510829 2.574437 3.924103 0.000000 6.376233 7.441408 3.976877 2.573728 4.606422 1.546232 5.076431 0.000000 3.857365 3.563887 2.623369 3.156627 1.546120 3.738484 3.207347 4.935959 0.000000 7.642394 8.735975 5.179602 3.954424 5.559791 2.575512 6.442385 1.543851 5.911121 0.000000 1.394849 1.253349 3.504129 4.832441 3.569749 6.083587 2.478250 7.389104 3.960115 8.654154 0.000000 2.402176 2.471306 4.711502 6.147570 4.688628 7.304383 3.806804 8.677304 5.235495 9.875508 1.525869 0.000000 3.310395 3.224992 5.787472 7.094982 6.006245 8.385364 4.608836 9.656287 6.466289 10.949750 2.522556 1.530504 0.000000 4.206754 3.346859 6.570681 7.763089 6.717761 9.134388 5.276192 10.332262 6.877013 11.686250 3.164946 2.560110 1.418745 0.000000 3.910950 4.452537 6.372900 7.639944 6.815368 8.904727 5.212565 10.136477 7.485983 11.419093 3.564117 2.559307 1.416457 2.443765 0.000000 5.354950 4.621033 7.732671 8.834269 8.020285 10.261076 6.345290 11.380917 8.171826 12.783592 4.464212 3.860005 2.456705 1.412252 2.821791 0.000000 5.128704 5.477934 7.568083 8.729024 8.104878 10.059860 6.295370 11.206160 8.693233 12.542462 4.758374 3.862009 2.458212 2.824837 1.414115 2.444596 0.000000 5.748633 5.551511 8.181684 9.279800 8.643218 10.690790 6.799872 11.792693 9.001113 13.188634 5.128553 4.373698 2.843194 2.451550 2.450009 1.414937 1.413438 0.000000 2.652392 4.480360 1.111309 2.166936 2.162384 2.830562 2.147386 4.227529 3.540239 5.279061 3.863457 4.799682 5.880718 6.856265 6.260894 7.991060 7.489108 8.275917 0.000000 4.189166 4.776920 2.195306 1.109433 2.898990 2.178191 2.757438 2.829376 2.867775 4.255383 4.944121 6.385026 7.275207 7.752389 7.958781 8.804770 8.989847 9.380194 3.091289 0.000000 4.018320 5.371578 2.180586 1.110762 3.545889 2.170463 2.680701 2.752055 4.169127 4.206682 5.151090 6.414683 7.179457 7.869700 7.555969 8.816410 8.540278 9.128628 2.487814 1.773965 0.000000 2.658271 3.281280 2.174368 3.540668 1.107810 4.143427 2.772558 5.646487 2.177311 6.568692 2.968283 3.841532 5.264734 6.053315 6.096526 7.402112 7.440051 8.014916 2.476321 3.882464 4.343512 0.000000 3.972686 4.768585 2.174673 2.883081 1.107330 2.834597 3.507470 4.320060 2.179219 5.001272 4.578102 5.559479 6.935498 7.726610 7.671044 9.042063 8.997199 9.617377 2.424995 3.330464 3.864975 1.766177 0.000000 5.137121 6.609021 2.801511 2.182448 3.395603 1.110384 4.195444 2.180905 4.352042 2.809328 6.259350 7.317126 8.424017 9.317975 8.812000 10.445229 9.999052 10.761158 2.573710 3.095018 2.556810 4.219396 2.914270 0.000000 5.352995 6.210142 2.891766 2.188029 2.837483 1.108469 4.299706 2.174285 3.214806 2.788758 6.176170 7.389437 8.590034 9.294067 9.240705 10.501600 10.457081 11.040634 3.249853 2.514599 3.092563 3.872359 2.312836 1.776387 0.000000 2.124211 2.327048 2.210590 2.855880 2.840071 4.315550 1.104461 5.341701 2.896954 6.753197 2.515775 4.015296 4.728189 5.105964 5.538376 6.166052 6.531539 6.811232 3.091813 2.652002 3.145001 3.114529 3.877306 4.819672 4.554914 0.000000 2.070303 3.610103 2.191744 2.708203 3.533833 4.153947 1.103890 5.096067 4.207104 6.522955 3.181744 4.352853 4.877045 5.561385 5.231669 6.449173 6.169968 6.725845 2.499915 3.043453 2.403329 3.784299 4.342752 4.355144 4.770000 1.808068 0.000000 6.444862 7.706205 4.230452 2.803233 5.167046 2.179631 5.136045 1.109288 5.629382 2.182185 7.564186 8.821179 9.673248 10.375744 10.022264 11.331663 11.011564 11.633228 4.353918 3.175085 2.520408 6.142492 4.997576 2.530234 3.089732 5.489265 4.915854 0.000000 6.600219 7.347420 4.276854 2.792250 4.809281 2.178361 5.202048 1.109380 4.793978 2.181821 7.476867 8.863628 9.798123 10.332680 10.381239 11.360739 11.407665 11.869396 4.773980 2.592689 3.044640 5.899580 4.669148 3.094222 2.532689 5.236911 5.265839 1.774614 0.000000 3.504857 2.684746 2.917388 3.539252 2.205032 4.459329 2.930144 5.580974 1.104485 6.712847 3.342047 4.703264 5.788805 6.030754 6.893908 7.285281 8.017176 8.192626 3.915900 3.091691 4.388979 2.542351 3.108096 5.108307 4.116402 2.307554 3.933746 6.148678 5.338057 0.000000 4.598835 4.050812 3.565058 4.161880 2.189649 4.504428 4.188683 5.696448 1.105452 6.478384 4.496492 5.592458 6.909110 7.281800 8.005695 8.625921 9.247747 9.526812 4.343626 3.903911 5.211725 2.504630 2.501568 5.045199 3.777821 3.886327 5.232611 6.492596 5.558029 1.779687 0.000000 4.595734 4.397027 2.914576 2.860388 2.209050 3.252916 3.636540 4.201782 1.105580 5.157886 4.847256 6.208507 7.362316 7.729774 8.338705 8.966447 9.499153 9.785175 3.883825 2.331346 3.898086 3.110438 2.556587 4.078946 2.672373 3.266617 4.473261 4.976444 3.897980 1.793632 1.781726 0.000000 7.725750 9.054321 5.325400 4.283422 5.750183 2.843110 6.654779 2.198261 6.354975 1.106449 8.824394 9.932115 11.026240 11.876127 11.393817 12.977236 12.539897 13.291348 5.192183 4.823862 4.455387 6.661593 5.088755 2.624418 3.149724 7.127156 6.694919 2.548674 3.108441 7.198921 6.901527 5.748124 0.000000 7.856069 8.748465 5.362078 4.275700 5.428502 2.841819 6.705594 2.198111 5.623043 1.106459 8.748621 9.969521 11.136040 11.837657 11.712189 13.002135 12.890650 13.499171 5.550883 4.459226 4.772967 6.436466 4.764243 3.174639 2.601566 6.932839 6.956973 3.108566 2.547940 6.515227 6.024468 4.837999 1.785698 0.000000 8.545778 9.598251 6.114200 4.771875 6.569991 3.539038 7.276047 2.203926 6.817653 1.105508 9.563186 10.825614 11.840430 12.533373 12.290565 13.583919 13.362847 13.979166 6.248777 4.951154 4.880455 7.602839 6.067143 3.824295 3.806465 7.528657 7.264641 2.529950 2.529513 7.560997 7.403144 5.981641 1.787024 1.787026 0.000000 2.435455 3.305414 4.605833 6.101703 4.648882 7.130010 3.924622 8.547068 5.490284 9.662291 2.154507 1.101412 2.176315 3.463950 2.647621 4.629548 4.057398 4.870018 4.440041 6.523134 6.331669 3.744496 5.371687 6.977605 7.257931 4.406328 4.398526 8.657452 8.869131 5.156750 5.850635 6.457924 9.598106 9.790142 10.642588 0.000000 3.228592 2.673732 5.273651 6.733441 4.928861 7.804897 4.527805 9.220872 5.300805 10.356269 2.129899 1.104776 2.171655 2.806887 3.325580 4.157609 4.526143 4.861981 5.435654 6.897405 7.141646 3.986205 5.751867 7.855073 7.740503 4.596440 5.226575 9.476560 9.365340 4.771301 5.444707 6.346092 10.441046 10.339045 11.335033 1.795187 0.000000 4.310859 2.854910 6.471592 7.630400 6.430703 8.981583 5.239393 10.175240 6.365493 11.514686 3.061072 2.756400 2.177707 1.096274 3.436103 2.180076 3.921052 3.445361 6.904362 7.496202 7.860419 5.797761 7.460146 9.265635 9.033478 4.880663 5.686008 10.317461 10.088193 5.454176 6.680753 7.217489 11.782596 11.580477 12.360835 3.815178 2.701071 0.000000 3.791871 4.849960 6.118101 7.414718 6.617276 8.570140 5.133431 9.827585 7.493468 11.036348 3.766589 2.758664 2.177436 3.437746 1.096544 3.918324 2.178821 3.442358 5.821429 7.879335 7.301968 5.883459 7.363963 8.347904 8.943226 5.664521 5.109030 9.685554 10.184791 7.046541 8.023639 8.341937 10.911674 11.359318 11.928138 2.389821 3.599445 4.341808 0.000000 6.174800 5.118367 8.454471 9.482154 8.688751 10.936195 7.042216 12.005473 8.669915 13.432862 5.195488 4.734088 3.447016 2.175212 3.917693 1.095910 3.438801 2.180235 8.813271 9.340888 9.485547 8.116048 9.740571 11.204349 11.142664 6.716746 7.167015 11.978291 11.897018 7.710683 9.089863 9.424767 13.696574 13.624437 14.202456 5.595135 4.895887 2.507177 5.014224 0.000000 5.822246 6.447864 8.184292 9.306324 8.825981 10.597528 6.961248 11.708609 9.527988 13.021386 5.639666 4.735791 3.448124 3.920728 2.177646 3.439568 1.095900 2.179733 7.989882 9.648476 9.024406 8.176144 9.665070 10.454365 11.066822 7.304549 6.715089 11.434342 11.975791 8.907990 10.117509 10.310011 12.950849 13.433643 13.823585 4.738570 5.444867 5.016934 2.505458 4.347132 0.000000 6.774014 6.558230 9.174137 10.210033 9.691369 11.644170 7.759240 12.691714 10.022915 14.111062 6.189393 5.469506 3.939004 3.444605 3.443975 2.182232 2.181060 1.095812 9.267919 10.287953 9.996423 9.090591 10.673946 11.722938 12.032326 7.745304 7.605409 12.481242 12.748761 9.186898 10.567210 10.774708 14.221188 14.457339 14.868030 5.945561 5.936628 4.350984 4.348477 2.513802 2.513890 0.000000 C16H24O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:10,9,8,5,6,18,16,17,4,14,15,12,7,3,13,11,2,1/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,15.3,16.3,17.1/rA:42OO1CCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s3;s6;s5;s8;s1s2;s11;s12;s13;s13;s14;s15;s16s17;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1392669 0.1243380 0.1189263 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= 12246 NPrTT= 61176 LenC2= 10135 LenP2D= 31769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.11D-03 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= 216 216 216 216 216 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -773.096716015354 -773.106917056252 -0.010201040898 -773.335156059493 -0.228239003241 -772.565660697663 0.769495361830 -773.456749821000 -0.891089123337 -773.521496443836 -0.064746622837 -773.524311490138 -0.002815046301 -773.524450758091 -0.000139267953 -773.524476294737 -0.000025536646 -773.524611144231 -0.000134849494 -773.524610582306 0.000000561925 -773.524611658518 -0.000001076213 -773.524611788958 -0.000000130440 -773.524611878909 -0.000000089951 -773.524611882379 -0.000000003470 -773.524611882448 -0.000000000069 -773.524611882483 -0.000000000035 -773.524611882 17 7.694331914408e+02 -4.305527040691e+03 1.509673366248e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956757. IVT= 177706 IEndB= 177706 NGot= 402653184 MDV= 61700808 LenX= 61700808 LenY= 61648383 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346791360. 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 2.29D+02 5.98D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 7.75D+01 2.34D+00. 126 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 2.09D-01 5.25D-02. 126 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 6.12D-05 5.40D-04. 59 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 5.78D-09 9.25D-06. 3 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 5.12D-13 1.03D-07. 2 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 2.66D-16 1.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 568 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.752 9.416 162.223 15.569 -11.089 142.204 301.278 23.280 309.197 40.436 -48.078 267.972 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2690.800S Fri Dec 1 15:49:43 2017 -18.80326 -18.75887 -10.02833 -9.94626 -9.92145 -9.91694 -9.90663 -9.90598 -9.90580 -9.90548 -9.90498 -9.90266 -9.89318 -9.89028 -9.88942 -9.88839 -9.88068 -9.87361 -1.00332 -0.92790 -0.77939 -0.74519 -0.71756 -0.70412 -0.67338 -0.66409 -0.65313 -0.63160 -0.58728 -0.55985 -0.54608 -0.53515 -0.52032 -0.49988 -0.48639 -0.46270 -0.44710 -0.42917 -0.42278 -0.41572 -0.40629 -0.39930 -0.39708 -0.38485 -0.37696 -0.37269 -0.35806 -0.35740 -0.35486 -0.34826 -0.34445 -0.33651 -0.32608 -0.31920 -0.30968 -0.30177 -0.29893 -0.29851 -0.29138 -0.29054 -0.28118 -0.27487 -0.27287 -0.26965 -0.24831 -0.23315 -0.22480 -0.21595 -0.05190 -0.03765 -0.02926 0.05100 0.07610 0.08341 0.09106 0.09770 0.09858 0.10516 0.11291 0.11941 0.12455 0.12799 0.13324 0.13732 0.13773 0.14308 0.14852 0.15419 0.15451 0.16019 0.16180 0.16501 0.17005 0.17525 0.17717 0.18401 0.18573 0.18709 0.19275 0.20034 0.20646 0.21051 0.21679 0.22145 0.22580 0.23239 0.24009 0.24416 0.25299 0.25705 0.26552 0.27250 0.27570 0.28049 0.28653 0.29709 0.30422 0.31010 0.31457 0.32194 0.33005 0.33321 0.33671 0.34065 0.34927 0.35179 0.35499 0.36174 0.36520 0.36934 0.38107 0.39137 0.39739 0.39801 0.40338 0.41092 0.41837 0.43084 0.43791 0.44107 0.44982 0.46027 0.46811 0.47676 0.48328 0.48745 0.49551 0.50518 0.51806 0.52567 0.53343 0.54647 0.55527 0.59824 0.60293 0.61272 0.62558 0.63666 0.65311 0.67060 0.68648 0.69237 0.71117 0.75944 0.77252 0.79967 0.84705 0.85739 0.86223 0.88031 0.90025 0.91746 0.92450 0.92992 0.94279 0.94940 0.96228 0.98548 0.98981 1.00471 1.01443 1.02639 1.02948 1.06109 1.07039 1.07806 1.08626 1.09830 1.10589 1.11560 1.12274 1.13957 1.14345 1.15337 1.17017 1.18820 1.19112 1.20012 1.22552 1.24268 1.25924 1.30026 1.30962 1.33364 1.39258 1.40873 1.47943 1.50771 1.67574 1.75495 22.28627 22.44007 22.47205 22.54184 22.55112 22.55530 22.59178 22.61193 22.63169 22.64893 22.66140 22.67341 22.67449 22.67618 22.68763 22.77621 41.51948 41.53699 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.255394 -0.250992 0.011435 -0.422840 -0.417615 -0.368262 -0.375017 -0.354995 -0.723023 -0.697331 0.288301 -0.655397 0.452522 -0.367128 -0.407800 -0.219976 -0.222100 -0.241987 0.208096 0.204939 0.186355 0.208695 0.210923 0.190302 0.204971 0.240396 0.221890 0.194281 0.196762 0.251787 0.212858 0.212391 0.210236 0.210716 0.216825 0.235752 0.239744 0.255998 0.233267 0.226302 0.225769 0.228347 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 O O C C C C C C C C C C C C C C C C -0.255394 -0.250992 0.219530 -0.031546 0.002003 0.027011 0.087269 0.036048 -0.045988 -0.059553 0.288301 -0.179902 0.452522 -0.111130 -0.174533 0.006326 0.003670 -0.013641 0.00000 3.41380210e-01 -5.65458228e-01 3.32292019e-01 2.25751784e+02 9.41628431e+00 1.62223241e+02 1.55686349e+01 -1.10890954e+01 1.42204082e+02 -6.8729 -0.0005 -0.0003 0.0005 4.6198 7.1694 17.2319 19.5199 32.7905 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5190 17.3204 32.5053 37.3239 49.3678 62.3372 69.9102 96.8366 113.8010 122.9750 147.9472 185.4985 196.5295 229.9174 246.5053 264.8849 278.5900 291.7663 308.6168 324.6490 397.8606 402.9829 451.2475 468.1595 494.9584 522.5982 541.9997 610.1712 620.4005 694.0894 706.7596 728.6974 751.4005 761.1322 773.7690 803.9123 807.0778 829.0360 851.9250 890.2140 914.8153 920.5523 928.5438 954.2019 969.2591 974.8161 976.0552 989.6555 995.4180 997.8352 1026.7790 1027.8299 1039.4597 1077.2575 1078.3214 1092.2011 1106.7242 1138.4696 1151.9828 1161.7731 1172.4438 1188.4202 1201.9136 1210.8407 1225.3169 1235.7816 1252.8547 1266.1645 1280.8521 1285.1602 1292.0535 1298.3909 1330.2599 1333.9546 1345.8717 1357.1082 1361.7251 1370.1206 1384.3791 1391.2984 1395.4260 1441.2545 1456.4976 1458.3229 1465.8445 1470.6257 1476.8011 1477.8849 1481.7280 1483.9570 1485.8188 1492.3418 1493.5446 1595.2609 1611.3967 1633.8268 2955.8863 2959.4269 2962.0019 2968.9281 2973.0323 2980.0277 2988.3666 2997.7211 3010.5920 3019.7185 3022.6677 3028.2577 3037.2472 3069.4723 3070.2518 3071.7347 3082.2083 3090.7554 3099.4065 3121.3636 3126.9794 3138.5267 3148.7313 3164.3598 3.4623 5.1194 4.1461 3.9945 5.2429 2.8455 1.6649 5.5353 2.4642 3.2017 2.0540 4.4149 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