Gaussian 09 GINC-KIMIK2024 CBGUSER 000225868 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 218.1439999999999 0 1 AuxInfo=1/0/N:15,16,17,12,13,10,8,9,6,7,14,11,5,4,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:11.3,12.3,15.1,16.1/rA:40OO1O1NCCCCCCC3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s2s4s5;s4;s4;s1s3;s12;s13;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14127.inp" -scrdir="/scratch/" chk=000225868.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 000225868 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 12 13 13 13 14 15 15 15 16 16 16 17 17 17 5 14 11 14 11 12 13 6 7 11 8 18 19 9 20 21 10 22 23 10 24 25 26 27 15 28 29 16 30 31 17 32 33 34 35 36 37 38 39 40 1.4723 1.3756 1.2257 1.2068 1.3924 1.4939 1.4832 1.535 1.5325 1.561 1.5349 1.1099 1.1078 1.5332 1.1076 1.114 1.5338 1.1053 1.113 1.5356 1.1082 1.1059 1.1058 1.1074 1.5275 1.1194 1.1107 1.5287 1.1177 1.1138 1.4914 1.0948 1.096 1.0985 1.0943 1.1004 1.0957 1.1008 1.1014 1.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 11 11 12 1 1 1 6 6 7 5 5 5 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 7 7 7 10 10 24 8 8 8 9 9 26 2 2 4 4 4 4 15 15 28 4 4 4 16 16 30 1 1 3 12 12 12 32 32 33 13 13 13 35 35 36 14 14 14 38 38 39 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 12 13 13 6 7 11 7 11 11 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 4 5 5 15 28 29 28 29 29 16 30 31 30 31 31 3 17 17 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 122.3439 117.9681 125.5403 116.0228 108.6096 110.6744 101.7891 111.8784 110.8976 112.4924 110.9739 109.1298 109.9606 109.9479 109.8281 106.9115 110.4256 110.975 108.7923 111.0834 109.5358 105.8984 111.7832 109.5521 108.9619 110.2209 110.0251 106.131 110.7911 110.0861 109.6854 109.8406 110.1159 106.22 111.1301 109.8457 109.8613 109.9142 109.7875 106.1811 118.9118 119.7829 121.2081 110.9822 108.7787 109.3281 109.7796 110.83 107.039 111.9442 109.2897 108.5131 110.0021 110.3201 106.6144 123.3224 108.3097 128.3641 112.3525 110.7866 111.087 107.7891 107.3212 107.28 111.2036 110.5391 112.0772 108.0487 107.7102 107.071 111.1051 112.1191 110.6022 107.1118 107.5942 108.1159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 14 14 14 5 5 12 12 13 13 11 11 11 13 13 13 11 11 11 12 12 12 1 1 1 7 7 7 11 11 11 1 1 1 6 6 6 11 11 11 1 1 6 6 7 7 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 1 1 1 3 3 3 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 14 14 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 6 7 11 3 17 2 5 2 5 15 28 29 15 28 29 16 30 31 16 30 31 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 2 4 2 4 2 4 10 22 23 10 22 23 10 22 23 10 24 25 10 24 25 10 24 25 9 26 27 9 26 27 9 26 27 8 26 27 8 26 27 8 26 27 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 -62.5606 60.6231 -179.6105 -4.7497 175.9068 -0.2375 -176.6429 -172.0424 11.5521 102.6705 -18.2074 -134.7743 -84.7456 154.3765 37.8096 90.9407 -31.1808 -147.072 -81.0057 156.8728 40.9816 177.1352 55.8232 -61.1486 54.6784 -66.6336 176.3946 -71.8059 166.8821 49.9103 -177.7406 58.6265 -57.4992 -56.4695 179.8976 63.7719 69.143 -54.4899 -170.6156 125.4669 -58.1586 10.0857 -173.5397 -116.0579 60.3167 -53.7203 -176.1946 68.0981 67.1098 -55.3645 -171.0718 -175.514 62.0118 -53.6956 57.0423 -64.6527 178.815 -179.3875 58.9174 -57.6149 -62.7519 175.5531 59.0208 54.9842 176.8349 -66.7173 177.0755 -61.0738 55.374 -66.2204 55.6303 172.0781 -56.5409 -178.3516 65.2037 65.2982 -56.5126 -172.9573 -178.0606 60.1286 -56.3161 60.5594 -178.8151 -59.678 -179.1551 -58.5296 60.6075 -61.1212 59.5043 178.6414 -178.3753 -58.36 60.9969 -56.662 63.3533 -177.2898 60.6783 -179.3064 -59.9495 81.4351 -38.3881 -159.1429 -97.8653 142.3115 21.5567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 240 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 40 40 40 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= 11026 NPrTT= 55041 LenC2= 10342 LenP2D= 33720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.55D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00278 0.00355 0.00391 0.00497 0.00536 0.00616 0.00636 0.00731 0.01184 0.01313 0.01874 0.02204 0.02751 0.03223 0.03784 0.03990 0.04179 0.04251 0.04452 0.04655 0.04744 0.04755 0.04797 0.05175 0.05252 0.05434 0.05440 0.05523 0.05565 0.05607 0.05656 0.05748 0.05885 0.06286 0.06786 0.07282 0.07627 0.07971 0.07992 0.08146 0.08215 0.08463 0.08607 0.09218 0.09308 0.09473 0.10310 0.11977 0.12221 0.12721 0.12866 0.14734 0.15334 0.15827 0.15909 0.15979 0.16004 0.16067 0.16094 0.16388 0.16696 0.16755 0.19411 0.21445 0.22195 0.22430 0.22573 0.24902 0.25186 0.25758 0.26073 0.27588 0.27728 0.28058 0.28553 0.28907 0.29382 0.29518 0.29680 0.29873 0.31440 0.31764 0.31914 0.32178 0.32261 0.32548 0.32774 0.32836 0.32842 0.32889 0.33033 0.33041 0.33072 0.33132 0.33188 0.33388 0.33520 0.33564 0.33718 0.33759 0.33878 0.34069 0.34196 0.34259 0.34336 0.34488 0.35813 0.41313 0.46189 0.50498 0.59879 0.83554 0.96717 RFO step: Lambda=-1.56770515D-07. 1 2 3 0.00114699 0.00000146 0.00000000 0.00000132 0.00000031 0.00000031 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 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 D105 2.88783 2.64442 2.41141 2.36608 2.62579 2.81674 2.80189 2.93146 2.94064 2.95566 2.93186 2.08796 2.08636 2.92849 2.08751 2.08670 2.91913 2.09269 2.08483 2.91987 2.09464 2.09193 2.09203 2.09714 2.91585 2.08417 2.08735 2.91912 2.07371 2.09539 2.86704 2.08941 2.08934 2.08428 2.09032 2.08363 2.08779 2.08321 2.08834 2.07855 2.13501 2.02675 2.23942 2.01665 1.88549 1.94539 1.81157 1.94277 1.93349 1.94043 1.98554 1.87053 1.89806 1.89776 1.91393 1.89585 1.94076 1.93328 1.88618 1.91895 1.89871 1.88445 1.95561 1.89143 1.89878 1.92129 1.91604 1.87885 1.93310 1.92658 1.89489 1.91245 1.92870 1.86700 1.93058 1.91802 1.92032 1.92244 1.90329 1.86814 2.09197 2.07851 2.11115 1.95585 1.88737 1.88160 1.91261 1.93084 1.89395 1.97084 1.91597 1.87767 1.90095 1.91929 1.87683 2.18760 1.91117 2.18435 1.94502 1.92481 1.91932 1.88602 1.89908 1.88831 1.92036 1.91728 1.95265 1.90109 1.87969 1.89163 1.93794 1.91125 1.91113 1.87515 1.92521 1.90254 -1.09188 1.04779 3.13787 -0.08580 3.04430 0.03875 -3.04250 -3.07228 0.12966 1.45819 -0.65170 -2.69623 -1.70998 2.46331 0.41879 1.80098 -0.32380 -2.36114 -1.31020 2.84821 0.81087 3.00719 0.90891 -1.13753 0.86592 -1.23235 3.00439 -1.30268 2.88223 0.83579 -3.03636 1.10746 -0.95358 -0.92993 -3.06930 1.15285 1.23474 -0.90463 -2.96566 2.30000 -0.90147 0.28020 -2.92128 -1.88973 1.19197 -0.88064 -3.00398 1.24111 1.20221 -0.92112 -2.95922 -3.01036 1.14949 -0.88861 1.02039 -1.10088 3.14101 -3.11517 1.04674 -0.99456 -1.05489 3.10703 1.06573 0.94650 3.07294 -1.15748 3.05261 -1.10414 0.94863 -1.16531 0.96113 3.01389 -1.02318 3.13616 1.09091 1.10638 -1.01746 -3.06271 -3.12377 1.03557 -1.00968 1.02179 3.11647 -1.08564 3.11703 -1.07148 1.00960 -1.07857 1.01611 3.09718 3.12179 -1.06859 1.03308 -1.02817 1.06463 -3.11688 1.02441 3.11721 -1.06430 0.78370 -1.28417 2.91384 -2.36935 1.84596 -0.23921 0.00012 -0.00006 -0.00006 0.00005 0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00001 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 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00005 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00012 -0.00011 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00003 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00002 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-0.00011 -0.00066 -0.00008 -0.00063 -0.00024 -0.00079 -0.00008 -0.00007 -0.00005 0.00000 0.00001 0.00003 -0.00005 -0.00004 -0.00002 -0.00001 0.00004 0.00006 -0.00006 -0.00001 0.00001 0.00001 0.00006 0.00008 -0.00010 -0.00007 -0.00009 -0.00014 -0.00011 -0.00013 -0.00015 -0.00011 -0.00014 0.00014 0.00009 0.00011 0.00004 -0.00002 0.00001 0.00005 0.00000 0.00002 0.00025 0.00022 0.00021 0.00005 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00008 0.00022 0.00015 -0.00003 0.00011 0.00003 -0.00010 0.00004 -0.00003 0.00070 0.00057 0.00050 0.00081 0.00068 0.00060 0.00063 -0.00039 -0.00002 0.00015 0.00005 0.00000 0.00009 -0.00016 -0.00011 0.00005 0.00004 0.00000 -0.00002 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00008 0.00000 0.00002 0.00008 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00008 0.00008 -0.00004 0.00008 -0.00002 -0.00008 -0.00007 -0.00016 -0.00003 0.00007 0.00008 0.00011 -0.00012 0.00008 0.00007 -0.00002 0.00002 -0.00004 -0.00008 0.00003 0.00005 0.00000 -0.00003 0.00003 -0.00004 0.00001 0.00003 0.00001 0.00002 -0.00003 0.00001 -0.00004 0.00004 0.00002 -0.00002 -0.00001 0.00005 0.00002 -0.00002 0.00000 -0.00002 -0.00004 0.00004 -0.00008 0.00001 -0.00003 -0.00005 0.00012 0.00006 -0.00001 -0.00009 -0.00002 -0.00006 0.00005 0.00008 0.00003 -0.00009 0.00004 0.00041 -0.00045 0.00003 -0.00005 0.00008 -0.00002 -0.00007 0.00002 0.00008 0.00009 -0.00009 -0.00002 -0.00001 -0.00005 -0.00015 0.00022 0.00005 0.00025 -0.00037 0.00001 -0.00008 -0.00014 -0.00012 0.00100 0.00144 -0.00003 0.00049 0.00062 0.00114 0.00112 0.00109 0.00117 0.00055 0.00053 0.00060 -0.00073 -0.00078 -0.00067 -0.00009 -0.00013 -0.00002 0.00009 0.00013 0.00009 0.00030 0.00034 0.00030 0.00006 0.00009 0.00005 -0.00004 0.00000 -0.00009 -0.00020 -0.00016 -0.00025 0.00003 0.00007 -0.00002 -0.00007 -0.00058 0.00000 -0.00051 -0.00023 -0.00073 -0.00013 -0.00012 -0.00011 -0.00012 -0.00011 -0.00010 -0.00016 -0.00015 -0.00014 -0.00008 -0.00009 -0.00008 -0.00010 -0.00011 -0.00010 -0.00008 -0.00008 -0.00007 -0.00003 0.00002 -0.00003 -0.00003 0.00001 -0.00003 -0.00006 -0.00001 -0.00005 0.00013 0.00006 0.00012 0.00010 0.00003 0.00009 0.00009 0.00002 0.00008 0.00002 -0.00002 0.00003 -0.00003 -0.00006 -0.00002 -0.00011 -0.00014 -0.00010 -0.00016 -0.00008 -0.00014 -0.00020 -0.00011 -0.00018 -0.00024 -0.00015 -0.00022 0.00302 0.00267 0.00249 0.00346 0.00311 0.00293 2.88846 2.64403 2.41139 2.36623 2.62584 2.81674 2.80198 2.93129 2.94053 2.95571 2.93190 2.08796 2.08634 2.92853 2.08750 2.08669 2.91912 2.09268 2.08482 2.91988 2.09463 2.09193 2.09204 2.09714 2.91584 2.08415 2.08737 2.91904 2.07371 2.09541 2.86712 2.08942 2.08933 2.08428 2.09032 2.08361 2.08778 2.08322 2.08826 2.07863 2.13498 2.02683 2.23940 2.01657 1.88541 1.94523 1.81154 1.94284 1.93357 1.94054 1.98542 1.87061 1.89814 1.89774 1.91395 1.89582 1.94068 1.93331 1.88623 1.91895 1.89869 1.88449 1.95557 1.89144 1.89881 1.92130 1.91606 1.87882 1.93311 1.92654 1.89493 1.91248 1.92868 1.86700 1.93063 1.91805 1.92029 1.92244 1.90328 1.86810 2.09201 2.07843 2.11117 1.95582 1.88732 1.88172 1.91267 1.93083 1.89386 1.97082 1.91590 1.87773 1.90103 1.91932 1.87674 2.18764 1.91159 2.18390 1.94505 1.92476 1.91940 1.88600 1.89901 1.88832 1.92043 1.91737 1.95255 1.90108 1.87968 1.89158 1.93779 1.91146 1.91119 1.87540 1.92484 1.90255 -1.09195 1.04765 3.13775 -0.08480 3.04574 0.03872 -3.04201 -3.07165 0.13080 1.45931 -0.65060 -2.69506 -1.70943 2.46384 0.41939 1.80025 -0.32458 -2.36181 -1.31028 2.84808 0.81085 3.00728 0.90905 -1.13743 0.86622 -1.23201 3.00469 -1.30263 2.88233 0.83584 -3.03640 1.10745 -0.95367 -0.93013 -3.06946 1.15260 1.23478 -0.90456 -2.96568 2.29993 -0.90205 0.28020 -2.92179 -1.88996 1.19124 -0.88078 -3.00410 1.24100 1.20209 -0.92123 -2.95932 -3.01052 1.14934 -0.88875 1.02031 -1.10097 3.14093 -3.11528 1.04663 -0.99466 -1.05496 3.10694 1.06566 0.94647 3.07296 -1.15751 3.05257 -1.10412 0.94860 -1.16537 0.96112 3.01384 -1.02305 3.13623 1.09103 1.10648 -1.01743 -3.06262 -3.12369 1.03560 -1.00960 1.02181 3.11646 -1.08561 3.11700 -1.07154 1.00958 -1.07868 1.01597 3.09708 3.12163 -1.06867 1.03294 -1.02837 1.06452 -3.11706 1.02417 3.11706 -1.06452 0.78672 -1.28150 2.91633 -2.36589 1.84907 -0.23628 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000019 0.009996 0.001147 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.198082e-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 R40 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 12 13 13 13 14 15 15 15 16 16 16 17 17 17 5 14 11 14 11 12 13 6 7 11 8 18 19 9 20 21 10 22 23 10 24 25 26 27 15 28 29 16 30 31 17 32 33 34 35 36 37 38 39 40 1.5282 1.3994 1.2761 1.2521 1.3895 1.4906 1.4827 1.5513 1.5561 1.5641 1.5515 1.1049 1.1041 1.5497 1.1047 1.1042 1.5447 1.1074 1.1032 1.5451 1.1084 1.107 1.1071 1.1098 1.543 1.1029 1.1046 1.5447 1.0974 1.1088 1.5172 1.1057 1.1056 1.103 1.1062 1.1026 1.1048 1.1024 1.1051 1.0999 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 5 11 11 12 1 1 1 6 6 7 5 5 5 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 7 7 7 10 10 24 8 8 8 9 9 26 2 2 4 4 4 4 15 15 28 4 4 4 16 16 30 1 1 3 12 12 12 32 32 33 13 13 13 35 35 36 14 14 14 38 38 39 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 12 13 13 6 7 11 7 11 11 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 4 5 5 15 28 29 28 29 29 16 30 31 30 31 31 3 17 17 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 122.3272 116.1243 128.3095 115.5453 108.0305 111.4624 103.7953 111.3127 110.7807 111.1785 113.7628 107.1733 108.7509 108.7334 109.6602 108.6244 111.1974 110.7689 108.0702 109.9478 108.7883 107.9712 112.0484 108.3707 108.7921 110.082 109.7811 107.6504 110.7583 110.3848 108.569 109.5755 110.5064 106.9715 110.614 109.8947 110.026 110.1478 109.0507 107.0364 119.861 119.09 120.9602 112.0621 108.1384 107.8075 109.5844 110.6292 108.5155 112.9209 109.7767 107.5828 108.9164 109.9672 107.5346 125.3402 109.5022 125.1541 111.4413 110.2834 109.9687 108.061 108.8092 108.192 110.0283 109.8519 111.8785 108.9246 107.6981 108.3826 111.0356 109.5064 109.4999 107.4382 110.3065 109.0074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 14 14 14 5 5 12 12 13 13 11 11 11 13 13 13 11 11 11 12 12 12 1 1 1 7 7 7 11 11 11 1 1 1 6 6 6 11 11 11 1 1 6 6 7 7 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 1 1 1 3 3 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 5 5 5 14 14 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 6 7 11 3 17 2 5 2 5 15 28 29 15 28 29 16 30 31 16 30 31 8 18 19 8 18 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.1439999999999 AuxInfo=1/0/N:15,16,17,12,13,10,8,9,6,7,14,11,5,4,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:11.3,12.3,15.1,16.1/rA:40OO1O1NCCCCCCC3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s2s4s5;s4;s4;s1s3;s12;s13;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.330406 0.000000 2.274271 5.160574 0.000000 2.890900 2.256343 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0.51501 0.27114 0.50476 0.24722 0.50516 0.24450 0.50508 0.24707 1.9778 2.4844 -1.7374 3.6197 -105.0891 -97.6824 -105.9975 2.8125 -5.7272 3.6321 -2.1661 5.2406 -3.0745 2.8125 -5.7272 3.6321 49.1087 30.8064 15.8875 -18.0653 -2.2698 20.4731 -7.4722 8.8534 3.5068 -3.0775 -2699.9349 -2111.9837 -611.8483 9.9053 6.9562 -66.8281 -2.6878 20.3513 0.7543 -793.0655 -550.7345 -470.2478 13.6123 -7.7789 7.0589 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1439999999999 AuxInfo=1/0/N:15,16,17,12,13,10,8,9,6,7,14,11,5,4,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:11.3,12.3,15.1,16.1/rA:40OO1O1NCCCCCCC3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s2s4s5;s4;s4;s1s3;s12;s13;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.485391 0.000000 2.356454 5.336791 0.000000 2.900846 2.307538 5.070383 0.000000 1.528173 2.452620 2.954809 2.571597 0.000000 2.491832 2.778112 3.149507 3.860148 1.551259 0.000000 2.548922 3.450752 3.098967 3.212182 1.556117 2.565665 0.000000 3.903432 3.018920 4.320701 4.586727 2.598665 1.551471 2.994815 0.000000 3.918680 3.548759 4.326890 3.971050 2.562606 2.977097 1.549691 2.540530 0.000000 4.375742 3.872957 4.396312 4.952516 3.012510 2.567604 2.546821 1.544735 1.545131 0.000000 2.433415 1.276064 4.430152 1.389511 1.564068 2.564051 2.574180 3.242639 3.164704 3.819458 0.000000 4.324438 2.691582 6.542755 1.490555 3.909891 4.994134 4.519971 5.489769 4.961253 5.922587 2.444673 0.000000 2.877667 3.716746 4.851395 1.482695 3.122539 4.613564 3.434717 5.538421 4.542718 5.689979 2.585232 2.515191 0.000000 1.399368 4.781026 1.252076 4.247547 2.565280 3.092831 3.143847 4.506966 4.554674 4.829535 3.783815 5.693312 3.957401 0.000000 5.338048 3.258366 7.334084 2.516022 4.591665 5.636816 4.785072 5.754335 4.817492 5.901137 3.223864 1.543002 3.421511 6.668772 0.000000 3.284812 4.572951 5.303389 2.523605 4.053986 5.385288 4.682909 6.543466 5.921960 6.915667 3.549350 3.206830 1.544729 4.185910 4.444489 0.000000 2.382772 5.763383 2.461101 4.941935 3.847582 4.392397 4.540442 5.890717 6.007189 6.330003 4.757011 6.278355 4.398220 1.517174 7.447789 4.082936 0.000000 2.620159 3.861795 2.396859 4.662151 2.153920 1.104903 2.858044 2.174619 3.431782 2.871670 3.486187 5.919165 5.159656 2.672952 6.601858 5.832818 3.997690 0.000000 2.754881 2.637887 3.768096 3.969049 2.174035 1.104052 3.508106 2.185996 3.944738 3.513756 2.690331 4.935972 4.849312 3.458495 5.764044 5.380135 4.486475 1.794130 0.000000 2.839253 3.808066 3.653230 2.892516 2.204741 3.527224 1.104663 4.007704 2.188581 3.505275 2.765255 4.160226 2.774312 3.504647 4.346466 4.144912 4.698022 3.860235 4.348187 0.000000 2.727116 4.392669 2.358166 4.147387 2.169520 2.832427 1.104234 3.357299 2.173280 2.776180 3.509069 5.531651 4.135775 2.787857 5.866311 5.221444 4.229957 2.680995 3.848308 1.786709 0.000000 4.650640 3.893246 4.741728 5.605670 3.529120 2.171720 3.972021 1.107403 3.502213 2.187989 4.232489 6.478656 6.556036 5.059399 6.779621 7.464715 6.388190 2.440389 2.540366 5.030504 4.137093 0.000000 4.312494 2.381430 5.183988 4.314260 2.925260 2.174159 3.449677 1.103242 2.836670 2.181022 2.998313 4.946228 5.486996 5.170365 5.103915 6.511153 6.476192 3.074179 2.448104 4.297669 4.077566 1.784478 0.000000 4.276968 2.999755 5.158590 3.557370 2.839284 3.354212 2.197002 2.807470 1.108434 2.182594 2.847999 4.266774 4.369437 5.172966 3.913538 5.798640 6.543775 4.074994 4.120136 2.535038 3.097437 3.833224 2.654033 0.000000 4.712599 4.581168 4.814978 4.734390 3.510928 3.994504 2.172461 3.506808 1.107001 2.193461 4.132221 5.687297 5.095430 5.186991 5.354274 6.537555 6.625613 4.284176 5.008197 2.487206 2.496064 4.352360 3.841031 1.780564 0.000000 5.443249 4.433532 5.477052 5.704637 4.023391 3.522456 3.510157 2.185328 2.188922 1.107057 4.599584 6.494886 6.541247 5.936355 6.256224 7.830855 7.435225 3.874945 4.344934 4.351028 3.785678 2.547354 2.487974 2.511980 2.532139 0.000000 4.516870 4.756720 3.940784 5.630481 3.403243 2.869928 2.798500 2.189032 2.176780 1.109756 4.530876 6.749563 6.164703 4.640113 6.822984 7.320984 6.145694 2.732758 3.888192 3.794230 2.569637 2.493579 3.097341 3.093206 2.507114 1.782420 0.000000 4.566091 2.349294 6.826740 2.112269 4.108338 4.900045 4.986492 5.355146 5.328745 6.041805 2.560730 1.102894 3.344942 5.960280 2.176713 3.799090 6.525390 5.892027 4.624310 4.844695 5.989253 6.237794 4.690463 4.606045 6.181133 6.570345 6.917252 0.000000 4.769091 3.706686 7.030764 2.109234 4.660546 5.840670 5.259518 6.486037 5.873267 6.906305 3.314353 1.104577 2.532725 6.070144 2.191326 2.793113 6.420458 6.689188 5.739897 4.755831 6.200294 7.470573 6.001020 5.244708 6.535459 7.528915 7.671293 1.791701 0.000000 2.321817 3.996785 3.936567 2.122174 2.681684 4.210287 2.728029 5.190218 4.044467 5.182669 2.737433 3.430382 1.097358 3.169809 4.181557 2.165516 3.764593 4.567359 4.635019 2.043570 3.232796 6.182538 5.349680 4.133989 4.514620 6.109481 5.491164 4.194779 3.605213 0.000000 3.907127 4.350975 5.705289 2.102661 3.968888 5.486630 3.953039 6.230569 4.872323 6.191780 3.334842 2.649732 1.108833 4.914197 3.143533 2.187581 5.362986 6.062169 5.801207 3.075416 4.691701 7.297015 6.108946 4.586678 5.246123 6.942976 6.709187 3.680373 2.496920 1.779577 0.000000 5.482288 3.988237 7.323872 2.787286 4.804074 6.019913 4.686951 6.162496 4.775454 6.060037 3.663831 2.202419 3.254347 6.714774 1.105670 4.414101 7.494281 6.888166 6.308107 4.033400 5.713661 7.238610 5.649210 3.960030 5.111850 6.433536 6.898109 3.105611 2.565293 3.920734 2.661989 0.000000 6.335480 4.028192 8.398258 3.468303 5.626284 6.589598 5.881917 6.647894 5.839273 6.858458 4.185466 2.187715 4.328574 7.688997 1.105633 5.147787 8.393538 7.592009 6.616125 5.448000 6.967403 7.626301 5.893822 4.875483 6.356329 7.125528 7.824050 2.528779 2.525111 5.182986 3.973393 1.789674 0.000000 5.313986 2.775792 7.149018 2.792021 4.292407 5.130565 4.423752 4.990138 4.149957 5.104357 3.010122 2.181688 3.925109 6.626292 1.102956 5.095911 7.583802 6.136593 5.316463 4.185742 5.526727 5.985006 4.260157 3.137122 4.721343 5.337055 6.097906 2.499788 3.100828 4.485873 3.807275 1.795939 1.788959 0.000000 3.855434 5.593765 5.536264 3.469582 4.777068 6.153218 5.187884 7.346694 6.515768 7.582140 4.492897 4.166324 2.186360 4.467715 5.253869 1.106152 4.151947 6.464946 6.240403 4.530008 5.575571 8.267695 7.411068 6.493169 7.001972 8.525330 7.881317 4.851757 3.650406 2.497756 2.518100 5.034743 5.944189 5.953432 0.000000 2.720049 4.419332 4.755665 2.794655 3.748494 4.881853 4.653812 6.191835 5.962164 6.743175 3.440473 3.648338 2.181455 3.545947 5.029594 1.102611 3.284176 5.244384 4.743864 4.353998 5.086249 7.009953 6.236748 5.941573 6.687118 7.715430 7.081602 3.981033 3.420277 2.506892 3.098813 5.163005 5.762725 5.532184 1.797345 0.000000 4.175707 4.775919 6.320443 2.811120 4.789079 6.050091 5.503578 7.126681 6.598842 7.591797 3.966694 2.951099 2.208780 5.179952 4.240328 1.104809 5.035342 6.617500 5.914860 4.963704 6.155820 8.048477 6.939649 6.312992 7.249590 8.438866 8.106595 3.453619 2.228176 3.098844 2.559908 4.321847 4.732186 5.037668 1.785274 1.790163 0.000000 2.557458 5.786211 3.248475 4.562170 4.065262 4.914904 4.711907 6.395305 6.233898 6.786698 4.692379 5.812850 3.778426 2.172043 7.020571 3.224432 1.102389 4.719507 4.991385 4.623921 4.567931 7.024439 6.853138 6.648014 6.821657 7.880566 6.721297 6.160955 5.787962 3.265630 4.676316 7.001779 7.919788 7.309080 3.140564 2.517714 4.177562 0.000000 2.754340 5.775016 3.083745 5.229882 4.166108 4.445273 5.144833 5.987930 6.519701 6.672878 4.938675 6.455222 4.903875 2.154706 7.737438 4.423438 1.105101 4.086875 4.276957 5.420710 4.928061 6.370718 6.515101 6.985130 7.258541 7.757072 6.543733 6.523063 6.602506 4.450471 5.944663 7.929789 8.621250 7.855050 4.644074 3.442837 5.225622 1.779515 0.000000 3.318024 6.762725 2.616859 5.932736 4.687603 5.141650 5.157358 6.578699 6.612891 6.886178 5.740407 7.301752 5.280755 2.150753 8.414092 4.981337 1.099924 4.560668 5.330313 5.313455 4.639304 6.999009 7.274575 7.267966 7.115120 7.988534 6.539578 7.596333 7.427089 4.537432 6.165309 8.383338 9.384649 8.536841 4.871459 4.262958 5.964039 1.807402 1.795231 0.000000 0.5217753 0.4339533 0.2820994 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= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 11026 NPrTT= 55041 LenC2= 10300 LenP2D= 33454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.65D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 214 214 214 214 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -788.109785658976 -788.039113343160 0.070672315816 -788.391620139461 -0.352506796301 -788.323501432781 0.068118706681 -788.535262351913 -0.211760919132 -788.588560387805 -0.053298035892 -788.588884011114 -0.000323623310 -788.589490465218 -0.000606454104 -788.589527131414 -0.000036666196 -788.589529628495 -0.000002497081 -788.589505918361 0.000023710134 -788.589506204542 -0.000000286182 -788.589506146264 0.000000058279 -788.589506337838 -0.000000191574 -788.589506364833 -0.000000026996 -788.589506365658 -0.000000000824 -788.589506365730 -0.000000000072 -788.589506365736 -0.000000000006 -788.589506366 18 7.853867808594e+02 -4.615954394930e+03 1.653930842845e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905004. IVT= 161190 IEndB= 161190 NGot= 939524096 MDV= 664728141 LenX= 664728141 LenY= 664681044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.78125998e-01 9.77442314e-01 -6.83526876e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014019821 0.012438544 0.009166093 0.010168948 -0.044452579 0.050845433 -0.061035823 -0.022935770 -0.028116681 -0.000028178 0.008892299 -0.006241878 0.004076291 0.002533158 -0.000687344 -0.004030667 -0.001656049 0.007877521 -0.007126828 0.001280770 -0.013110931 0.003711377 -0.009886411 0.007507572 0.002980027 -0.004581262 -0.005954594 -0.002947333 -0.006744027 -0.001206668 -0.002390892 0.026360779 -0.037083209 -0.004003930 0.000243356 0.010462118 -0.004908520 -0.003801887 -0.006870723 0.041197554 0.021735092 0.021363608 0.001505053 -0.005422904 -0.001137473 -0.001873552 0.004508588 0.006023441 -0.007001479 0.019727054 0.006645961 0.003729747 -0.001547979 -0.002165054 0.002293633 0.000041989 -0.002368055 -0.001723127 -0.005284500 0.001036437 0.004795127 -0.003683985 0.003142502 -0.002213636 0.000188263 0.000208009 -0.005032840 0.002183894 -0.002508123 0.000364086 -0.000657622 0.000864217 -0.000217191 0.000586545 -0.000994748 0.000493347 -0.001103102 -0.000001855 -0.001036047 0.001725489 -0.001088711 -0.002808544 0.004742368 -0.009815514 -0.002658243 -0.000972959 -0.001893644 0.012126511 0.004625441 0.006829625 -0.002234854 -0.000854144 0.002939514 0.000671960 0.004065443 -0.006061906 0.006230441 -0.000347500 0.002131332 -0.002927832 -0.002856425 0.001133114 -0.000051909 0.005546923 -0.006153249 -0.000440951 -0.001744871 -0.001161912 0.006798703 0.000517645 0.001574183 0.001542099 0.000103718 -0.002891016 0.001085408 -0.002491333 -0.000373634 -0.001097756 -0.001022048 -0.001863755 0.061035823 0.011957033 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -788.605424273311 -788.605477472304 -0.000053198993 -788.605583820030 -0.000106347726 -788.605583846367 -0.000000026337 -788.605584096644 -0.000000250276 -788.605584325371 -0.000000228727 -788.605584354974 -0.000000029603 -788.605584355694 -0.000000000720 -788.605584355729 -0.000000000035 -788.605584355806 -0.000000000076 -788.605584356 10 7.846582989635e+02 -4.573844500670e+03 1.633359263723e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905004. IVT= 161190 IEndB= 161190 NGot= 939524096 MDV= 664728141 LenX= 664728141 LenY= 664681044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.803451 -18.760808 -18.726200 -14.031333 -10.033642 -9.994007 -9.977037 -9.939923 -9.929098 -9.910015 -9.896927 -9.894301 -9.890356 -9.886581 -9.885463 -9.881975 -9.876145 -1.001857 -0.943709 -0.927797 -0.848686 -0.754855 -0.701037 -0.697996 -0.677032 -0.666221 -0.659095 -0.593746 -0.582043 -0.564162 -0.547570 -0.506651 -0.502863 -0.477791 -0.446090 -0.436349 -0.427972 -0.418577 -0.409392 -0.406909 -0.396920 -0.386611 -0.382236 -0.378979 -0.372348 -0.361698 -0.360579 -0.353823 -0.345514 -0.337573 -0.334099 -0.329164 -0.325469 -0.317142 -0.314500 -0.307392 -0.305950 -0.299311 -0.293129 -0.273779 -0.268024 -0.263233 -0.245570 -0.225949 -0.202071 -0.194619 -0.049470 -0.032347 0.048665 0.070358 0.075324 0.091338 0.096198 0.098119 0.101063 0.110711 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1.286583 1.291723 1.317179 1.340885 1.362189 1.416283 1.435858 1.474762 1.538668 1.662010 1.782493 1.808158 22.370475 22.442014 22.509105 22.530801 22.543444 22.612444 22.615121 22.628222 22.644248 22.648302 22.669528 22.690422 22.701324 31.537006 41.530158 41.564580 41.600031 29.115280 29.116882 29.117009 22.046211 15.958372 15.956603 15.959998 15.958863 15.958668 15.954642 15.956157 15.956962 15.957970 15.957170 15.956440 15.958386 15.957832 2.481497 2.424429 2.780834 2.064201 1.434453 1.448625 1.488481 1.525284 1.425209 1.527935 1.535689 1.408307 1.609279 1.386562 1.710047 1.292990 1.306269 1.153164 1.629181 1.272335 1.256209 1.553783 1.142773 1.210282 1.324020 1.059605 1.279094 1.213100 1.414757 1.341450 1.314601 1.625058 1.169209 1.217367 1.303391 1.308564 1.359408 1.486198 1.740530 1.448867 1.311277 1.259600 1.658570 1.285686 1.591945 1.914461 2.418224 2.008020 2.364884 2.234602 2.235746 1.933716 1.307337 1.121160 1.399757 1.148440 1.398369 1.334461 1.383906 1.460489 1.140212 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2.817602 3.085866 2.861642 3.002138 2.890878 2.941443 3.981284 5.126673 5.276340 5.358080 57.405598 57.413183 57.410107 57.408250 57.411348 57.387599 57.405972 57.383978 57.397916 57.388588 57.384807 57.371496 57.391317 80.071551 105.844344 105.844127 105.841630 7.846582989635D+02 PT6311.800S Sat Dec 9 08:55:48 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.316381 -0.245023 -0.218942 -0.154895 0.310600 -0.498606 -0.476559 -0.429951 -0.399595 -0.393367 0.187868 -0.341709 -0.325139 0.288503 -0.673664 -0.686428 -0.797422 0.242388 0.224438 0.188359 0.262362 0.190788 0.264222 0.211587 0.196625 0.202250 0.194613 0.261269 0.202618 0.212398 0.207758 0.210400 0.220778 0.239960 0.209114 0.268742 0.213847 0.248014 0.250336 0.247844 0.00000 -9.99401 -9.97704 -9.93992 -9.92910 -9.91001 -9.89693 -9.89430 -9.89036 -9.88658 -9.88546 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33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13240 0.85926 0.94304 0.93155 1.12065 1.04957 1.24182 0.29065 0.27846 0.47431 1.13250 0.85919 0.96758 0.87501 1.30157 1.05227 1.02842 0.42514 0.31488 0.32289 1.13253 0.85916 0.97463 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0.21052 0.17624 0.18376 1.17425 0.81436 0.72646 0.68382 0.92791 0.86652 0.91263 0.23043 0.13274 0.20004 1.17417 0.81429 0.72547 0.73087 0.95226 0.85795 0.93340 0.21916 0.14643 0.21985 0.51160 0.24831 0.51179 0.26580 0.51720 0.28168 0.50845 0.23059 0.51489 0.29663 0.51039 0.22772 0.51327 0.27307 0.51427 0.29007 0.51489 0.28317 0.51317 0.29428 0.50899 0.23233 0.51765 0.28324 0.51697 0.24500 0.51517 0.27150 0.51059 0.28375 0.50907 0.27482 0.50866 0.23759 0.50906 0.27933 0.50885 0.24402 0.51147 0.27589 0.50589 0.24801 0.50246 0.24690 0.50521 0.24797 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 O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.321703 -0.279457 -0.251697 -0.139303 0.287079 -0.481648 -0.485072 -0.418670 -0.390260 -0.386480 0.193358 -0.332689 -0.352009 0.294105 -0.670935 -0.669155 -0.773851 0.240091 0.222412 0.201126 0.260960 0.188485 0.261892 0.213666 0.195659 0.201942 0.192554 0.258677 0.199109 0.238029 0.213327 0.205665 0.216112 0.253753 0.211612 0.247123 0.212641 0.246098 0.250636 0.246818 0.00000 8.41279705e-01 1.07722226e+00 -6.55827936e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1383 2.7380 -1.6669 3.8533 -105.9161 -97.6634 -105.4372 3.8828 -6.4708 3.8022 -2.9106 5.3421 -2.4316 3.8828 -6.4708 3.8022 53.8586 31.7515 21.5068 -19.9520 2.1316 20.4086 -8.3598 8.1041 3.7705 -3.5958 -2796.0099 -2241.5253 -584.9066 8.7924 -1.3863 -70.4249 -11.1256 12.3899 -4.2535 -818.0358 -560.5927 -489.0065 8.3205 -12.3265 1.8415 0 -788.6055844 8.417E-9 3.414E-5 -2.1639337,3.9717565,-1.8078228,2.8867829,-4.8108632,2.826867 C01 [X(C13H23N1O3)] 0.8412797 1.0772223 -0.6558279 @ -0.000105267 0.000101497 -0.000005633 -0.000027417 0.000035988 -0.000045571 -0.000063173 0.000011776 -0.000025214 -0.000012935 -0.000044002 -0.000001589 0.000039232 -0.000166736 -0.000063338 0.000008312 0.000029265 -0.000008834 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0.000003212 0.000003600 0.000000871 -0.000003180 0.000003384 -0.000005026 0.000004341 0.000015338 0.000001390 0.000000320 -0.000004470 0.000000063 -0.000002331 -0.000025427 -0.000013049 -0.000029944 -0.000028289 -0.000009702 -0.000016262 -0.000015404 0.000033779 -0.000004031 218.1439999999999 AuxInfo=1/0/N:15,16,17,12,13,10,8,9,6,7,14,11,5,4,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:11.3,12.3,15.1,16.1/rA:40OO1O1NCCCCCCC3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s2s4s5;s4;s4;s1s3;s12;s13;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000225868 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C13H23NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1439999999999 0 1 AuxInfo=1/0/N:15,16,17,12,13,10,8,9,6,7,14,11,5,4,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:11.3,12.3,15.1,16.1/rA:40OO1O1NCCCCCCC3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s2s4s5;s4;s4;s1s3;s12;s13;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18709.inp" -scrdir="/scratch/" chk=000225868-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000225868 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000235 0.000046 0.017182 0.005538 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.571928e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1367.2213592300 216 500 216 66 66 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 40 40 40 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 0 218.1439999999999 AuxInfo=1/0/N:15,16,17,12,13,10,8,9,6,7,14,11,5,4,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:11.3,12.3,15.1,16.1/rA:40OO1O1NCCCCCCC3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s2s4s5;s4;s4;s1s3;s12;s13;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.485391 0.000000 2.356455 5.336791 0.000000 2.900846 2.307538 5.070384 0.000000 1.528173 2.452620 2.954809 2.571598 0.000000 2.491832 2.778112 3.149507 3.860148 1.551259 0.000000 2.548922 3.450751 3.098968 3.212182 1.556118 2.565666 0.000000 3.903432 3.018920 4.320702 4.586727 2.598664 1.551471 2.994815 0.000000 3.918680 3.548759 4.326890 3.971050 2.562606 2.977098 1.549690 2.540530 0.000000 4.375742 3.872957 4.396313 4.952517 3.012510 2.567604 2.546822 1.544735 1.545132 0.000000 2.433415 1.276064 4.430153 1.389511 1.564069 2.564052 2.574181 3.242639 3.164705 3.819459 0.000000 4.324438 2.691582 6.542756 1.490554 3.909891 4.994134 4.519971 5.489769 4.961253 5.922587 2.444672 0.000000 2.877667 3.716745 4.851396 1.482695 3.122540 4.613564 3.434716 5.538421 4.542717 5.689979 2.585232 2.515191 0.000000 1.399368 4.781026 1.252076 4.247547 2.565279 3.092831 3.143847 4.506965 4.554674 4.829536 3.783815 5.693311 3.957401 0.000000 5.338047 3.258366 7.334085 2.516022 4.591665 5.636816 4.785071 5.754334 4.817491 5.901137 3.223864 1.543002 3.421511 6.668772 0.000000 3.284812 4.572951 5.303389 2.523604 4.053986 5.385287 4.682909 6.543465 5.921959 6.915667 3.549350 3.206829 1.544729 4.185910 4.444489 0.000000 2.382772 5.763383 2.461102 4.941935 3.847583 4.392398 4.540443 5.890718 6.007189 6.330004 4.757012 6.278355 4.398221 1.517174 7.447789 4.082936 0.000000 2.620159 3.861795 2.396859 4.662151 2.153919 1.104902 2.858044 2.174619 3.431782 2.871670 3.486187 5.919165 5.159656 2.672952 6.601857 5.832817 3.997690 0.000000 2.754880 2.637886 3.768096 3.969049 2.174034 1.104052 3.508106 2.185996 3.944738 3.513756 2.690331 4.935972 4.849312 3.458495 5.764043 5.380134 4.486475 1.794130 0.000000 2.839253 3.808066 3.653230 2.892516 2.204741 3.527224 1.104662 4.007703 2.188580 3.505276 2.765256 4.160226 2.774312 3.504647 4.346466 4.144912 4.698023 3.860234 4.348187 0.000000 2.727116 4.392668 2.358166 4.147387 2.169519 2.832427 1.104234 3.357298 2.173280 2.776180 3.509069 5.531650 4.135775 2.787857 5.866311 5.221444 4.229957 2.680995 3.848307 1.786709 0.000000 4.650640 3.893246 4.741728 5.605669 3.529119 2.171720 3.972020 1.107403 3.502213 2.187988 4.232489 6.478655 6.556036 5.059398 6.779621 7.464714 6.388190 2.440389 2.540366 5.030504 4.137092 0.000000 4.312494 2.381431 5.183989 4.314261 2.925260 2.174159 3.449677 1.103242 2.836670 2.181022 2.998314 4.946228 5.486996 5.170366 5.103915 6.511153 6.476193 3.074179 2.448105 4.297669 4.077565 1.784477 0.000000 4.276968 2.999755 5.158590 3.557370 2.839284 3.354212 2.197001 2.807470 1.108433 2.182594 2.847999 4.266774 4.369437 5.172965 3.913538 5.798639 6.543775 4.074994 4.120136 2.535037 3.097436 3.833224 2.654033 0.000000 4.712598 4.581168 4.814977 4.734390 3.510927 3.994504 2.172460 3.506807 1.107000 2.193461 4.132222 5.687296 5.095430 5.186991 5.354274 6.537554 6.625613 4.284175 5.008197 2.487205 2.496063 4.352360 3.841031 1.780564 0.000000 5.443248 4.433532 5.477052 5.704637 4.023391 3.522456 3.510156 2.185327 2.188922 1.107056 4.599585 6.494886 6.541246 5.936355 6.256224 7.830854 7.435225 3.874945 4.344934 4.351028 3.785677 2.547354 2.487973 2.511981 2.532139 0.000000 4.516871 4.756720 3.940785 5.630482 3.403243 2.869928 2.798500 2.189032 2.176781 1.109756 4.530877 6.749563 6.164703 4.640113 6.822984 7.320984 6.145695 2.732758 3.888192 3.794230 2.569638 2.493579 3.097341 3.093206 2.507114 1.782419 0.000000 4.566091 2.349294 6.826740 2.112268 4.108338 4.900045 4.986491 5.355145 5.328745 6.041805 2.560729 1.102894 3.344941 5.960279 2.176713 3.799089 6.525390 5.892026 4.624310 4.844695 5.989253 6.237793 4.690463 4.606045 6.181133 6.570345 6.917252 0.000000 4.769091 3.706686 7.030765 2.109233 4.660547 5.840670 5.259518 6.486037 5.873267 6.906306 3.314352 1.104577 2.532725 6.070144 2.191326 2.793113 6.420458 6.689188 5.739897 4.755832 6.200294 7.470572 6.001021 5.244708 6.535459 7.528915 7.671293 1.791702 0.000000 2.321817 3.996785 3.936567 2.122174 2.681684 4.210288 2.728030 5.190218 4.044467 5.182670 2.737433 3.430382 1.097358 3.169808 4.181557 2.165514 3.764594 4.567358 4.635019 2.043571 3.232796 6.182538 5.349681 4.133989 4.514620 6.109482 5.491165 4.194779 3.605213 0.000000 3.907126 4.350974 5.705289 2.102660 3.968888 5.486630 3.953039 6.230568 4.872322 6.191780 3.334842 2.649732 1.108832 4.914196 3.143533 2.187581 5.362986 6.062168 5.801207 3.075416 4.691701 7.297015 6.108946 4.586678 5.246122 6.942976 6.709187 3.680373 2.496919 1.779577 0.000000 5.482288 3.988237 7.323873 2.787285 4.804075 6.019913 4.686951 6.162496 4.775454 6.060038 3.663831 2.202419 3.254347 6.714774 1.105670 4.414101 7.494281 6.888166 6.308107 4.033401 5.713661 7.238610 5.649211 3.960030 5.111851 6.433536 6.898109 3.105611 2.565293 3.920734 2.661989 0.000000 6.335480 4.028193 8.398259 3.468303 5.626284 6.589599 5.881917 6.647894 5.839273 6.858459 4.185466 2.187715 4.328573 7.688997 1.105634 5.147787 8.393539 7.592008 6.616125 5.448000 6.967403 7.626301 5.893823 4.875484 6.356330 7.125529 7.824051 2.528780 2.525111 5.182986 3.973393 1.789674 0.000000 5.313986 2.775793 7.149018 2.792021 4.292407 5.130566 4.423752 4.990138 4.149956 5.104357 3.010121 2.181688 3.925108 6.626292 1.102955 5.095911 7.583802 6.136592 5.316463 4.185742 5.526727 5.985006 4.260157 3.137122 4.721343 5.337055 6.097906 2.499789 3.100828 4.485873 3.807275 1.795939 1.788960 0.000000 3.855434 5.593765 5.536264 3.469582 4.777068 6.153218 5.187885 7.346693 6.515767 7.582141 4.492897 4.166324 2.186360 4.467715 5.253869 1.106152 4.151947 6.464946 6.240403 4.530008 5.575571 8.267695 7.411069 6.493169 7.001972 8.525330 7.881317 4.851757 3.650406 2.497756 2.518100 5.034743 5.944189 5.953432 0.000000 2.720049 4.419332 4.755666 2.794655 3.748495 4.881853 4.653813 6.191836 5.962164 6.743176 3.440473 3.648338 2.181455 3.545948 5.029594 1.102611 3.284176 5.244384 4.743864 4.353999 5.086249 7.009953 6.236748 5.941573 6.687118 7.715430 7.081603 3.981032 3.420277 2.506892 3.098813 5.163005 5.762725 5.532184 1.797345 0.000000 4.175706 4.775919 6.320443 2.811119 4.789079 6.050091 5.503577 7.126681 6.598841 7.591797 3.966693 2.951099 2.208780 5.179952 4.240328 1.104809 5.035342 6.617499 5.914860 4.963705 6.155820 8.048476 6.939649 6.312991 7.249590 8.438866 8.106595 3.453618 2.228175 3.098843 2.559908 4.321847 4.732186 5.037668 1.785275 1.790162 0.000000 2.557458 5.786210 3.248475 4.562169 4.065262 4.914903 4.711908 6.395305 6.233897 6.786698 4.692379 5.812849 3.778426 2.172042 7.020570 3.224432 1.102389 4.719506 4.991384 4.623922 4.567931 7.024438 6.853138 6.648013 6.821657 7.880565 6.721297 6.160954 5.787961 3.265629 4.676316 7.001779 7.919788 7.309080 3.140564 2.517714 4.177562 0.000000 2.754340 5.775015 3.083745 5.229882 4.166108 4.445273 5.144834 5.987930 6.519701 6.672878 4.938675 6.455221 4.903875 2.154707 7.737437 4.423438 1.105101 4.086875 4.276956 5.420710 4.928061 6.370717 6.515101 6.985129 7.258541 7.757072 6.543733 6.523062 6.602506 4.450470 5.944663 7.929789 8.621250 7.855049 4.644073 3.442837 5.225622 1.779515 0.000000 3.318024 6.762725 2.616858 5.932736 4.687603 5.141649 5.157358 6.578699 6.612890 6.886177 5.740408 7.301751 5.280755 2.150753 8.414092 4.981337 1.099923 4.560667 5.330312 5.313455 4.639303 6.999009 7.274575 7.267965 7.115119 7.988533 6.539578 7.596332 7.427089 4.537432 6.165308 8.383338 9.384649 8.536841 4.871459 4.262958 5.964039 1.807402 1.795231 0.000000 C13H23NO3 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 0 218.1439999999999 AuxInfo=1/0/N:15,16,17,12,13,10,8,9,6,7,14,11,5,4,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:11.3,12.3,15.1,16.1/rA:40OO1O1NCCCCCCC3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s2s4s5;s4;s4;s1s3;s12;s13;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5217753 0.4339533 0.2820994 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= 11026 NPrTT= 55041 LenC2= 10300 LenP2D= 33454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.65D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 212 212 212 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -788.122091332076 -787.932898683127 0.189192648949 -788.346125056424 -0.413226373297 -788.259635811064 0.086489245360 -788.565555746106 -0.305919935042 -788.604325898087 -0.038770151981 -788.604790576337 -0.000464678250 -788.605280671216 -0.000490094878 -788.605368386245 -0.000087715029 -788.605377553407 -0.000009167162 -788.605584706860 -0.000207153453 -788.605584926035 -0.000000219175 -788.605584929096 -0.000000003061 -788.605585307812 -0.000000378716 -788.605585343849 -0.000000036037 -788.605585344573 -0.000000000724 -788.605585344802 -0.000000000229 -788.605585344882 -0.000000000080 -788.605585344831 0.000000000051 -788.605585345 19 7.846583291872e+02 -4.573844553354e+03 1.633359279592e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905368. IVT= 161554 IEndB= 161554 NGot= 939524096 MDV= 664727777 LenX= 664727777 LenY= 664680680 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279755419. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 9.90D-15 1.00D-09 XBig12= 1.75D+02 5.04D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 9.90D-15 1.00D-09 XBig12= 7.94D+01 2.65D+00. 120 vectors produced by pass 2 Test12= 9.90D-15 1.00D-09 XBig12= 1.37D-01 3.68D-02. 120 vectors produced by pass 3 Test12= 9.90D-15 1.00D-09 XBig12= 6.39D-05 6.47D-04. 57 vectors produced by pass 4 Test12= 9.90D-15 1.00D-09 XBig12= 3.72D-09 5.82D-06. 3 vectors produced by pass 5 Test12= 9.90D-15 1.00D-09 XBig12= 2.17D-13 4.67D-08. 1 vectors produced by pass 6 Test12= 9.90D-15 1.00D-09 XBig12= 1.89D-16 1.10D-09. InvSVY: IOpt=1 It= 1 EMax= 7.81D-15 Solved reduced A of dimension 541 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.138 -2.800 169.886 -1.662 3.257 126.388 270.789 -10.773 265.028 6.949 24.126 227.513 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3349.500S Sat Dec 9 09:09:58 2017 -18.80345 -18.76081 -18.72620 -14.03133 -10.03364 -9.99400 -9.97703 -9.93992 -9.92910 -9.91001 -9.89693 -9.89430 -9.89036 -9.88658 -9.88546 -9.88198 -9.87614 -1.00186 -0.94371 -0.92780 -0.84869 -0.75485 -0.70104 -0.69800 -0.67703 -0.66622 -0.65910 -0.59375 -0.58204 -0.56416 -0.54757 -0.50665 -0.50286 -0.47779 -0.44609 -0.43635 -0.42797 -0.41858 -0.40939 -0.40691 -0.39692 -0.38661 -0.38224 -0.37898 -0.37235 -0.36170 -0.36058 -0.35382 -0.34551 -0.33757 -0.33410 -0.32916 -0.32547 -0.31714 -0.31450 -0.30739 -0.30595 -0.29931 -0.29313 -0.27378 -0.26802 -0.26323 -0.24557 -0.22595 -0.20207 -0.19462 -0.04947 -0.03235 0.04867 0.07036 0.07533 0.09134 0.09620 0.09812 0.10106 0.11071 0.11307 0.11689 0.11959 0.12953 0.13481 0.13810 0.14437 0.14950 0.15128 0.15474 0.15958 0.16108 0.17172 0.17544 0.17960 0.18387 0.18602 0.18721 0.19623 0.19815 0.20241 0.20339 0.20477 0.21685 0.21717 0.22131 0.23184 0.23371 0.24050 0.24689 0.25650 0.26518 0.26596 0.27911 0.28513 0.29588 0.30010 0.31144 0.31759 0.31904 0.32796 0.33444 0.34736 0.35905 0.36731 0.36927 0.37606 0.38681 0.39293 0.39599 0.40361 0.41201 0.43200 0.44037 0.44655 0.45286 0.46395 0.47012 0.48185 0.49011 0.49753 0.50474 0.52035 0.53138 0.55261 0.55805 0.58919 0.59578 0.61100 0.64092 0.65201 0.67780 0.71507 0.73248 0.75066 0.75943 0.81135 0.82078 0.83254 0.84147 0.86810 0.88347 0.89747 0.90963 0.92274 0.94293 0.94402 0.95773 0.96881 0.98066 0.98947 1.00578 1.04473 1.04781 1.06431 1.07163 1.08574 1.09678 1.10701 1.11298 1.13094 1.13767 1.14553 1.14796 1.16495 1.18054 1.18959 1.19624 1.21244 1.23047 1.26753 1.28658 1.29172 1.31717 1.34088 1.36219 1.41628 1.43586 1.47477 1.53868 1.66201 1.78250 1.80816 22.37048 22.44202 22.50910 22.53080 22.54344 22.61244 22.61512 22.62822 22.64425 22.64830 22.66953 22.69042 22.70132 31.53701 41.53015 41.56458 41.60003 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 O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.321741 -0.279473 -0.251707 -0.139299 0.287243 -0.481771 -0.485111 -0.418528 -0.390298 -0.386541 0.193357 -0.332668 -0.352015 0.294151 -0.670976 -0.669155 -0.773896 0.240094 0.222412 0.201127 0.260961 0.188468 0.261850 0.213672 0.195675 0.201953 0.192567 0.258671 0.199112 0.238016 0.213330 0.205675 0.216121 0.253765 0.211608 0.247139 0.212639 0.246103 0.250644 0.246825 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N C C C C C C C C C C C C C -0.321741 -0.279473 -0.251707 -0.139299 0.287243 -0.019264 -0.023024 0.031791 0.019049 0.007979 0.193357 0.125115 0.099332 0.294151 0.004585 0.002232 -0.030325 0.00000 -8.88157626e-01 1.03814811e+00 6.57228781e-01 1.67137635e+02 -2.79960140e+00 1.69885982e+02 -1.66163993e+00 3.25732404e+00 1.26388126e+02 -17.4404 0.0007 0.0011 0.0012 2.8973 10.2385 44.7416 53.8309 61.9148 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.5147 53.7797 61.8797 73.7072 79.3289 95.8234 110.6094 113.1748 142.2109 148.9869 171.4341 212.7301 227.3453 228.4879 258.8368 273.0873 294.1284 305.0010 328.5793 354.8634 358.6386 399.4413 433.6364 441.1816 491.6275 504.4790 526.4323 543.8827 567.0586 630.2774 675.8612 701.3165 763.9507 777.4303 784.1199 791.7254 834.9921 853.1828 867.7698 910.8637 912.4438 936.4134 939.1378 947.6579 993.4842 1003.5236 1022.4868 1038.9505 1049.9310 1067.9197 1080.2929 1082.2583 1099.3231 1106.9512 1125.1919 1142.1521 1171.5122 1195.7227 1205.1086 1217.7756 1250.5377 1257.4883 1279.3055 1301.1953 1302.0113 1321.2721 1336.4404 1343.7550 1347.1564 1349.3423 1354.6249 1363.1226 1379.8740 1382.0516 1385.1177 1411.6456 1450.5084 1452.7960 1453.8335 1455.3598 1466.4687 1467.2057 1468.8536 1469.9284 1474.5838 1478.3544 1483.1631 1485.0293 1488.9969 1556.6657 1638.6458 2969.1944 2978.9847 2983.5589 2984.2257 2987.4889 2995.5220 3004.9765 3012.3865 3015.0615 3017.4282 3032.3472 3039.5081 3068.2181 3069.4964 3073.9471 3076.9299 3084.5636 3084.8399 3095.8670 3102.1087 3103.5099 3129.0938 3138.5281 3.1589 2.9488 1.7071 2.3283 3.1401 2.6973 3.4983 4.1562 3.4667 3.4266 2.2743 1.1735 1.2150 4.8225 2.1238 2.6287 2.5948 3.0330 2.9022 2.2538 2.5647 3.0216 3.3198 3.3086 2.6873 2.9035 3.6987 2.4301 3.1935 3.6802 6.0351 6.7911 1.7442 1.3408 1.3746 1.4020 3.5610 2.4403 2.0480 4.3226 2.3359 2.1107 1.4383 2.0925 2.0147 2.4933 2.6404 1.6537 2.0190 2.0902 1.4831 1.8209 1.8295 1.9799 1.7947 1.5807 2.3318 3.6650 2.8749 2.0481 1.4307 1.3686 1.2460 1.5913 1.2640 1.3030 1.3564 1.3394 1.3725 1.2756 1.3547 1.3167 1.2247 1.2218 1.2174 2.3492 1.1490 1.0678 1.0647 1.0727 1.0715 1.0711 1.0771 1.0506 1.1361 1.0815 1.0996 1.0493 1.0640 5.1439 9.0475 1.0621 1.0617 1.0523 1.0408 1.0497 1.0648 1.0372 1.0612 1.0613 1.0606 1.0951 1.1013 1.0996 1.1004 1.0986 1.1025 1.1000 1.1019 1.0961 1.0988 1.1016 1.0923 1.1014 0.0037 0.0050 0.0039 0.0075 0.0116 0.0146 0.0252 0.0314 0.0413 0.0448 0.0394 0.0313 0.0370 0.1483 0.0838 0.1155 0.1323 0.1662 0.1846 0.1672 0.1944 0.2841 0.3678 0.3794 0.3827 0.4354 0.6039 0.4235 0.6050 0.8614 1.6242 1.9680 0.5998 0.4775 0.4979 0.5178 1.4628 1.0466 0.9086 2.1130 1.1458 1.0905 0.7474 1.1072 1.1716 1.4794 1.6264 1.0517 1.3113 1.4045 1.0197 1.2566 1.3027 1.4294 1.3387 1.2149 1.8856 3.0874 2.4599 1.7895 1.3183 1.2750 1.2014 1.5874 1.2625 1.3403 1.4274 1.4249 1.4676 1.3684 1.4646 1.4415 1.3739 1.3750 1.3762 2.7582 1.4243 1.3278 1.3259 1.3387 1.3577 1.3586 1.3692 1.3374 1.4554 1.3927 1.4252 1.3633 1.3899 7.3440 14.3136 5.5167 5.5513 5.5189 5.4611 5.5197 5.6296 5.5180 5.6735 5.6845 5.6897 5.9328 5.9945 6.0987 6.1086 6.1165 6.1497 6.1665 6.1782 6.1894 6.2301 6.2513 6.3014 6.3924 0.5891 0.0921 2.1650 1.3065 3.5261 0.1245 0.8627 1.5842 1.0982 0.9097 0.7858 0.1245 0.5876 8.3024 0.3766 2.1354 0.1411 2.1720 0.5889 3.9498 4.9808 8.7703 0.8904 1.0074 8.3262 2.1238 12.4449 2.8216 4.1975 6.2252 12.3669 6.3428 3.6276 0.3417 1.1819 23.0088 8.2218 25.1531 12.0534 94.8154 10.0965 8.9412 1.7350 11.8992 97.1829 11.0628 14.6366 8.7703 2.3612 21.8816 7.9419 5.0170 14.7119 0.3485 51.2650 12.7986 82.5772 223.9833 50.5516 8.1609 48.7607 4.1425 4.2516 10.3566 11.2211 2.6344 1.0014 1.9960 11.4119 7.9221 1.3875 7.3420 21.0283 4.8055 62.6205 68.6012 19.4199 35.1079 18.8291 11.4542 2.8966 5.3646 14.4955 8.8203 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