Gaussian 09 GINC-KIMIK2027 CBGUSER 000185209 EM64L-G09RevD.01 10-Oct-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 240.16939999999988 0 1 AuxInfo=1/0/N:6,7,8,19,18,16,17,14,13,12,11,9,15,10,5,4,2,1,3/E:(1,2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:37O1OOCC3CCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s4;s5;s2s9;s10;s11;s9;s12s13;s3s12;s11;s15;s16s17;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s13;s14;s16;s17;s18;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9579.inp" -scrdir="/scratch/" chk=000185209.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 000185209 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 16 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 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 15 16 16 17 17 18 19 19 19 5 10 34 15 19 5 6 7 8 9 20 21 22 23 24 25 26 27 28 10 13 11 12 16 14 15 14 29 30 17 18 31 18 32 33 35 36 37 1.2104 1.3759 0.9965 1.3749 1.4495 1.5504 1.5318 1.5362 1.5357 1.5014 1.0953 1.0956 1.0974 1.0945 1.0997 1.0945 1.0972 1.0941 1.0996 1.3825 1.4245 1.4399 1.4126 1.4309 1.4257 1.4485 1.3734 1.0918 1.0915 1.3773 1.3714 1.0892 1.4234 1.0847 1.0903 1.0937 1.0939 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 15 5 5 5 6 6 7 1 1 4 4 4 4 20 20 21 4 4 4 23 23 24 4 4 4 26 26 27 5 5 10 2 2 9 10 10 12 11 11 14 9 9 14 12 12 13 3 3 12 11 11 18 15 15 18 16 16 17 3 3 3 35 35 36 2 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 34 19 6 7 8 7 8 8 4 9 9 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 10 13 13 9 11 11 12 16 16 14 15 15 14 29 29 13 30 30 12 17 17 18 31 31 18 32 32 17 33 33 35 36 37 36 37 37 111.6342 117.764 111.9224 107.3013 106.1489 110.0209 110.5673 110.7806 121.2978 119.9795 118.7038 111.9311 110.9661 111.5011 107.4522 107.6154 107.1415 111.8672 111.0149 111.2703 107.3332 107.6346 107.5075 111.3985 111.2896 111.2082 107.6455 107.4582 107.6465 123.406 117.8156 118.7392 117.1782 120.6753 122.1451 117.4296 122.2861 120.2842 120.3338 117.2577 122.4081 120.9784 118.223 120.796 120.3673 118.2447 121.386 111.949 125.9927 122.0582 120.3736 118.5552 121.0712 119.0336 122.2406 118.7258 120.9926 120.8191 118.1883 110.3081 110.3228 101.6215 112.0583 111.0609 111.0049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 19 19 15 15 15 6 6 7 7 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 1 1 4 4 5 5 13 13 5 5 10 10 2 2 9 9 10 10 16 16 10 10 12 12 11 11 15 15 11 11 14 14 9 9 29 29 3 3 12 12 11 11 31 31 15 15 32 32 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 10 10 15 15 19 19 19 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 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 16 16 16 16 14 14 14 14 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 9 11 12 17 35 36 37 1 9 1 9 1 9 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 10 13 10 13 2 11 2 11 14 29 14 29 12 16 12 16 14 15 14 15 18 31 18 31 13 30 13 30 3 17 3 17 12 30 12 30 18 32 18 32 17 33 17 33 16 33 16 33 -175.3614 5.059 179.1995 -0.9119 62.5836 -61.755 -179.5567 164.6964 -13.7244 43.9061 -134.5147 -74.5877 106.9914 -54.1839 -174.2177 66.4295 65.015 -55.0187 -174.3715 -172.2984 67.6678 -51.685 68.1395 -51.7334 -171.4277 -53.8455 -173.7184 66.5873 -176.4063 63.7208 -55.9735 60.195 -179.6649 -59.6524 -178.2176 -58.0775 61.9351 -55.9752 64.1649 -175.8225 112.4303 -65.2604 -69.1275 113.1818 2.3061 -178.1209 179.9766 -0.4504 178.7255 -0.6972 0.9241 -178.4986 179.3272 -0.6157 -0.2311 179.8259 0.469 -179.7819 -179.5868 0.1622 179.8625 -0.2115 -0.0789 179.8471 -0.0153 179.4848 -179.7511 -0.251 179.7663 -0.1273 -0.4902 179.6162 -0.6965 179.8194 178.7113 -0.7728 -179.8731 0.1907 0.005 -179.9313 -0.0496 179.9442 -179.9738 0.0201 0.086 -179.908 -179.9755 0.0305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 222 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 10074 LenP2D= 32712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.50D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00227 0.00283 0.00307 0.00338 0.01035 0.01218 0.01631 0.01704 0.01718 0.01765 0.01908 0.01916 0.01947 0.02017 0.02025 0.02052 0.02096 0.02100 0.02155 0.02198 0.02258 0.02955 0.03273 0.04877 0.05025 0.05402 0.05498 0.05525 0.05637 0.05722 0.05755 0.06458 0.10008 0.10608 0.14226 0.15073 0.15628 0.15845 0.15942 0.15988 0.15999 0.15999 0.16000 0.16000 0.16001 0.16005 0.16008 0.16021 0.16030 0.16052 0.16087 0.16215 0.16345 0.16855 0.22065 0.22330 0.22975 0.23156 0.24088 0.24514 0.24906 0.25065 0.25383 0.25904 0.26820 0.27423 0.28924 0.29109 0.30130 0.31354 0.33732 0.33790 0.33889 0.33993 0.34011 0.34206 0.34230 0.34318 0.34350 0.34359 0.34382 0.34578 0.34664 0.34775 0.34823 0.35042 0.35625 0.37292 0.37632 0.38218 0.39482 0.39726 0.40501 0.41474 0.43627 0.44254 0.47855 0.48406 0.48810 0.49369 0.50012 0.51325 0.56589 0.89781 RFO step: Lambda=-7.61801332D-09. 1 2 0.00031529 0.00000007 0.00000006 0.00000002 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 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 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 2.39399 2.65985 1.86871 2.64444 2.76860 2.93972 2.92666 2.94300 2.94916 2.86273 2.08985 2.09041 2.08124 2.09018 2.08297 2.08920 2.08744 2.09066 2.08294 2.65479 2.71403 2.72938 2.72888 2.71458 2.70205 2.72910 2.63012 2.06800 2.06381 2.64783 2.63616 2.07408 2.69636 2.06602 2.06942 2.09218 2.09204 2.07778 1.93809 2.05537 1.97991 1.87135 1.88028 1.90353 1.93030 1.89601 2.08371 2.04520 2.15123 1.94402 1.90252 1.95283 1.87978 1.89807 1.88426 1.94162 1.93249 1.90959 1.88725 1.88798 1.90396 1.92555 1.90613 1.93766 1.89387 1.90249 1.89739 2.20089 2.01921 2.06011 2.05685 2.09865 2.12717 2.06228 2.13719 2.08370 2.09093 2.06785 2.12438 2.13044 2.04687 2.10576 2.09431 2.07486 2.11401 1.99917 2.16923 2.11479 2.10042 2.12166 2.06061 2.08503 2.11696 2.08117 2.11442 2.09249 2.07621 1.94001 1.94017 1.83425 1.91496 1.91655 1.91646 -2.90774 0.19963 3.13725 -0.00531 1.06899 -1.06959 3.14131 2.76689 -0.28856 0.66428 -2.39118 -1.37361 1.85412 -0.96051 -3.03229 1.16816 1.12380 -0.94798 -3.03071 -3.07534 1.13607 -0.94666 1.16410 -0.93504 -3.03412 -0.98636 -3.08550 1.09860 -3.09157 1.09248 -1.00660 1.01505 3.09522 -1.09602 -3.09529 -1.01512 1.07683 -1.00671 1.07346 -3.11778 2.29958 -0.75714 -0.92637 2.30008 -0.00289 -3.10967 3.05206 -0.05473 3.10656 -0.01836 0.04264 -3.08228 -3.07100 0.07735 0.03496 -3.09988 -0.00142 3.13189 3.13363 -0.01625 -3.13076 0.04523 0.01767 -3.08952 -0.01023 3.12618 3.13992 -0.00684 -3.13970 0.00283 -0.00656 3.13597 -0.01056 3.13633 3.11381 -0.02249 -3.13111 0.00311 0.00945 -3.13952 -0.00536 -3.13437 3.10302 -0.02599 -0.00830 3.12082 3.14051 -0.01355 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00000 0.00003 -0.00003 -0.00002 -0.00005 0.00006 0.00002 0.00002 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00005 -0.00002 -0.00002 -0.00002 0.00015 0.00006 0.00013 0.00015 -0.00011 -0.00009 -0.00010 -0.00016 -0.00017 -0.00007 -0.00008 -0.00012 -0.00013 -0.00021 -0.00025 -0.00021 -0.00033 -0.00037 -0.00032 -0.00029 -0.00033 -0.00029 -0.00061 -0.00055 -0.00056 -0.00050 -0.00045 -0.00046 -0.00052 -0.00046 -0.00048 -0.00036 -0.00038 -0.00032 -0.00036 -0.00038 -0.00032 -0.00035 -0.00037 -0.00032 -0.00011 -0.00014 -0.00010 -0.00013 -0.00017 -0.00007 -0.00014 -0.00004 0.00002 0.00003 0.00000 0.00001 0.00017 0.00014 0.00007 0.00004 -0.00006 -0.00002 -0.00003 0.00002 0.00002 0.00010 -0.00002 0.00006 0.00002 -0.00003 -0.00002 -0.00007 0.00000 -0.00002 0.00004 0.00002 0.00001 0.00006 0.00000 0.00005 0.00000 0.00002 0.00003 0.00004 0.00002 0.00003 -0.00006 -0.00005 -0.00003 -0.00003 -0.00004 -0.00005 2.39398 2.65980 1.86871 2.64444 2.76862 2.93980 2.92665 2.94305 2.94906 2.86271 2.08985 2.09042 2.08125 2.09018 2.08297 2.08920 2.08745 2.09067 2.08294 2.65480 2.71404 2.72938 2.72886 2.71461 2.70205 2.72914 2.63013 2.06800 2.06381 2.64782 2.63614 2.07408 2.69639 2.06602 2.06943 2.09218 2.09204 2.07779 1.93814 2.05545 1.97986 1.87130 1.88036 1.90351 1.93030 1.89604 2.08370 2.04527 2.15118 1.94403 1.90255 1.95285 1.87980 1.89807 1.88420 1.94163 1.93249 1.90958 1.88721 1.88801 1.90398 1.92560 1.90618 1.93769 1.89381 1.90242 1.89739 2.20085 2.01926 2.06011 2.05684 2.09867 2.12714 2.06230 2.13715 2.08372 2.09093 2.06785 2.12438 2.13044 2.04685 2.10577 2.09430 2.07486 2.11402 1.99917 2.16925 2.11477 2.10041 2.12161 2.06067 2.08505 2.11697 2.08114 2.11442 2.09252 2.07618 1.94001 1.94017 1.83431 1.91495 1.91654 1.91644 -2.90759 0.19969 3.13738 -0.00516 1.06888 -1.06968 3.14121 2.76674 -0.28873 0.66421 -2.39126 -1.37373 1.85398 -0.96073 -3.03254 1.16795 1.12347 -0.94835 -3.03104 -3.07563 1.13574 -0.94695 1.16349 -0.93559 -3.03468 -0.98687 -3.08595 1.09814 -3.09209 1.09201 -1.00708 1.01469 3.09484 -1.09634 -3.09565 -1.01549 1.07651 -1.00706 1.07309 -3.11809 2.29947 -0.75728 -0.92647 2.29996 -0.00306 -3.10974 3.05192 -0.05477 3.10659 -0.01833 0.04264 -3.08227 -3.07083 0.07748 0.03503 -3.09984 -0.00148 3.13187 3.13360 -0.01623 -3.13075 0.04533 0.01765 -3.08946 -0.01021 3.12616 3.13990 -0.00692 -3.13970 0.00281 -0.00652 3.13599 -0.01055 3.13638 3.11381 -0.02244 -3.13111 0.00313 0.00947 -3.13947 -0.00534 -3.13434 3.10296 -0.02604 -0.00833 3.12079 3.14047 -0.01360 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.001459 0.000315 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.464411e-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 1 2 2 3 3 4 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 15 16 16 17 17 18 19 19 19 5 10 34 15 19 5 6 7 8 9 20 21 22 23 24 25 26 27 28 10 13 11 12 16 14 15 14 29 30 17 18 31 18 32 33 35 36 37 1.2668 1.4075 0.9889 1.3994 1.4651 1.5556 1.5487 1.5574 1.5606 1.5149 1.1059 1.1062 1.1013 1.1061 1.1023 1.1056 1.1046 1.1063 1.1022 1.4049 1.4362 1.4443 1.4441 1.4365 1.4299 1.4442 1.3918 1.0943 1.0921 1.4012 1.395 1.0976 1.4269 1.0933 1.0951 1.1071 1.1071 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 15 5 5 5 6 6 7 1 1 4 4 4 4 20 20 21 4 4 4 23 23 24 4 4 4 26 26 27 5 5 10 2 2 9 10 10 12 11 11 14 9 9 14 12 12 13 3 3 12 11 11 18 15 15 18 16 16 17 3 3 3 35 35 36 2 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 34 19 6 7 8 7 8 8 4 9 9 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 10 13 13 9 11 11 12 16 16 14 15 15 14 29 29 13 30 30 12 17 17 18 31 31 18 32 32 17 33 33 35 36 37 36 37 37 111.0443 117.7638 113.4405 107.2207 107.7321 109.064 110.5979 108.6331 119.3879 117.1814 123.2566 111.3844 109.0064 111.8891 107.7035 108.7516 107.9602 111.2468 110.7238 109.4114 108.1317 108.1731 109.0888 110.3261 109.2132 111.0199 108.511 109.0046 108.7126 126.1016 115.6923 118.0359 117.8486 120.2436 121.8776 118.1599 122.452 119.387 119.8015 118.479 121.7177 122.065 117.2769 120.6512 119.995 118.8805 121.1239 114.5438 124.2875 121.1687 120.3454 121.562 118.0644 119.4636 121.2928 119.2422 121.1471 119.8909 118.9581 111.1543 111.1637 105.0949 109.7193 109.8104 109.8051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 34 19 19 15 15 15 6 6 7 7 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 1 1 4 4 5 5 13 13 5 5 10 10 2 2 9 9 10 10 16 16 10 10 12 12 11 11 15 15 11 11 14 14 9 9 29 29 3 3 12 12 11 11 31 31 15 15 32 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 10 10 15 15 19 19 19 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 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 16 16 16 16 14 14 14 14 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 9 11 12 17 35 36 37 1 9 1 9 1 9 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 10 13 10 13 2 11 2 11 14 29 14 29 12 16 12 16 14 15 14 15 18 31 18 31 13 30 13 30 3 17 3 17 12 30 12 30 18 32 18 32 17 33 17 33 16 33 16 -166.6014 11.438 179.7513 -0.3043 61.2489 -61.2829 179.9837 158.5313 -16.5335 38.0605 -137.0043 -78.7021 106.2331 -55.0333 -173.7375 66.9305 64.389 -54.3152 -173.6471 -176.2038 65.092 -54.2399 66.6979 -53.5739 -173.8423 -56.5145 -176.7863 62.9453 -177.134 62.5942 -57.6742 58.1578 177.343 -62.7973 -177.3471 -58.1619 61.6978 -57.6802 61.5049 -178.6354 131.7565 -43.3812 -53.0773 131.7851 -0.1657 -178.1711 174.8699 -3.1355 177.993 -1.0519 2.4431 -176.6018 -175.9556 4.4316 2.0029 -177.6098 -0.0811 179.444 179.5438 -0.9311 -179.3795 2.5916 1.0124 -177.0166 -0.5864 179.1172 179.9043 -0.3921 -179.8915 0.1621 -0.3759 179.6777 -0.6048 179.6984 178.4084 -1.2884 -179.3997 0.1781 0.5413 -179.881 -0.3069 -179.5861 177.7898 -1.4894 -0.4758 178.81 179.9378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.16939999999988 AuxInfo=1/0/N:6,7,8,19,18,16,17,14,13,12,11,9,15,10,5,4,2,1,3/E:(1,2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:37O1OOCC3CCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s4;s5;s2s9;s10;s11;s9;s12s13;s3s12;s11;s15;s16s17;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s13;s14;s16;s17;s18;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.663060 0.000000 6.996633 6.031906 0.000000 2.412188 3.227881 7.404928 0.000000 1.210376 2.838175 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1.796700 1.794813 0.000000 2.584323 4.570611 4.825571 3.943620 2.624094 4.449039 4.352300 5.137921 2.168141 3.411951 3.937480 3.442433 1.094336 2.165100 4.670970 5.373834 5.904637 6.184370 6.261409 4.006089 5.456600 4.749439 3.982472 4.432958 5.422905 5.262977 6.060387 5.320596 0.000000 4.892223 5.333623 2.413150 5.940194 4.666785 5.995644 6.637231 7.051634 3.467393 3.928550 3.469424 2.178458 2.168225 1.092122 2.730207 4.662602 4.125809 4.908520 3.791898 5.417661 7.053702 5.937315 6.219995 6.870143 7.640839 7.332773 7.982066 6.927037 2.514308 0.000000 6.299650 2.638888 5.331162 5.707535 5.307917 5.197305 7.222947 5.821126 4.198665 2.800806 2.217799 3.493449 4.956203 4.697879 3.933944 1.097555 3.436866 2.142725 6.202883 5.433072 5.969115 4.197896 7.484049 7.774049 7.753032 6.516245 6.444239 4.933112 6.031043 5.640318 0.000000 8.435647 6.241699 2.766293 8.654529 7.743218 8.169869 9.903512 9.290588 6.235519 5.395838 3.951823 3.476778 5.904587 4.686143 2.179434 3.436416 1.093293 2.180663 2.566447 7.856869 9.105849 7.464532 9.756110 10.381095 10.680656 9.847754 10.085073 8.631277 6.840023 4.842351 4.317198 0.000000 8.168328 4.977117 4.647216 7.891758 7.281533 7.304883 9.333521 8.190778 5.923678 4.681667 3.449954 3.945441 6.182784 5.375257 3.427306 2.160519 2.179035 1.095092 4.944913 7.286185 8.111882 6.372716 9.420082 9.882177 9.945402 8.845617 8.853941 7.346903 7.262052 5.985243 2.457294 2.491176 0.000000 4.903114 0.988881 6.210662 4.176051 3.921621 3.972882 5.731736 4.024032 3.236690 1.989633 2.520286 3.942421 4.409860 4.694774 4.911160 2.461365 4.869476 3.813691 7.345413 4.507315 4.731395 3.033224 6.192930 6.196324 6.224661 4.675220 4.688191 3.076793 5.350027 5.768373 1.894952 5.878240 4.310386 0.000000 8.955703 7.616527 2.131416 9.379633 8.388490 8.885688 10.373265 10.321112 6.908700 6.483598 5.162894 4.115197 6.135414 4.769070 2.775282 5.184273 2.860963 4.220928 1.107134 8.302796 9.830643 8.413416 9.982918 10.844314 11.212721 10.852062 11.130229 9.868493 6.822497 4.426235 6.192748 2.359851 4.728028 7.507259 0.000000 8.776869 7.589337 2.131477 9.554686 8.377008 9.317779 10.607990 10.340587 6.909042 6.476494 5.160281 4.112960 6.129030 4.762007 2.775630 5.189914 2.865416 4.229447 1.107062 8.875216 10.343883 8.816698 10.335602 10.924719 11.525206 10.724880 11.254023 9.823510 6.807070 4.413402 6.211393 2.367022 4.745150 7.424950 1.810647 0.000000 8.757549 8.191434 2.048024 9.615262 8.433345 9.365668 10.455888 10.623218 7.040234 6.915610 5.751599 4.439389 5.990683 4.628506 3.326424 6.117174 3.945275 5.365742 1.099516 8.742112 10.375527 9.047249 10.007708 10.776052 11.396259 11.001927 11.521171 10.277004 6.452047 3.938929 7.199281 3.660489 6.040830 8.222559 1.805491 1.805374 0.000000 0.8711210 0.1997913 0.1743880 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= 219 219 220 220 220 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 9999 LenP2D= 32317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.81D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 219 219 220 220 220 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -844.673504292217 -844.810152083782 -0.136647791564 -844.963625139776 -0.153473055994 -843.131915013275 1.831710126502 -844.827543454899 -1.695628441625 -845.044882223575 -0.217338768676 -845.053252237449 -0.008370013874 -845.053943087434 -0.000690849985 -845.054081352364 -0.000138264930 -845.054090246375 -0.000008894011 -845.054211295063 -0.000121048688 -845.054210794133 0.000000500930 -845.054211691179 -0.000000897046 -845.054211770855 -0.000000079676 -845.054211797553 -0.000000026698 -845.054211798788 -0.000000001235 -845.054211798914 -0.000000000126 -845.054211798934 -0.000000000020 -845.054211798915 0.000000000019 -845.054211799 19 8.418260859740e+02 -4.816365147244e+03 1.706619802565e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.90524811e+00 -4.22307520e-01 -1.21844858e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 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 -0.024896619 0.014201978 0.069433363 -0.005642200 -0.026691996 -0.003401607 0.001289114 0.007610495 0.001639326 0.002836988 0.002834093 0.000121595 0.018321416 -0.014558055 -0.062713052 0.003654723 -0.002588753 -0.003887613 -0.006625215 0.001354050 0.005884667 -0.002444300 -0.010910377 0.002715918 0.001640570 0.008939757 0.002153634 0.014597550 0.003882919 -0.002948892 -0.011595049 -0.007908711 0.000908544 0.011203968 0.005463787 -0.000606396 -0.013352128 0.000607334 0.004327213 0.019681282 0.006757581 -0.001901615 -0.021146019 0.011470601 0.005949607 -0.017562185 0.001337300 0.003314971 0.005960286 -0.010327380 -0.003302270 0.014894252 -0.004559578 -0.003424778 -0.005521967 0.012387581 0.003815420 0.002727536 0.006241473 -0.000304662 -0.006187536 -0.000435797 -0.003602835 0.002369766 -0.002966936 -0.000866851 0.003654697 0.006847351 -0.001872011 -0.000193781 -0.000896423 0.003014075 -0.004109928 -0.002575783 -0.006007031 -0.002685527 0.001311067 0.004884954 -0.005609901 0.001048450 -0.006865631 0.001094187 0.000156616 -0.000229324 -0.000767588 0.001954763 0.000961658 -0.000185573 0.000557134 -0.000022790 0.002583700 -0.008010783 -0.002561218 0.005905557 0.001183478 -0.000714296 0.000736306 -0.003336898 -0.000959512 -0.005647582 0.004949644 0.001778245 0.005648190 -0.001745462 -0.006593191 0.007049886 -0.004036014 0.003134553 0.008323124 0.000451493 -0.001252170 0.069433363 0.011560909 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -845.067684426792 -845.067689836545 -0.000005409753 -845.067689700318 0.000000136227 -845.067689873660 -0.000000173342 -845.067689877699 -0.000000004040 -845.067689880599 -0.000000002899 -845.067689880745 -0.000000000146 -845.067689880774 -0.000000000029 -845.067689880804 -0.000000000030 -845.067689881 9 8.408640249004e+02 -4.772689560337e+03 1.685405230640e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.806069 -18.805207 -18.745731 -9.980930 -9.980235 -9.977764 -9.961613 -9.932571 -9.927494 -9.921843 -9.919529 -9.918652 -9.916884 -9.912464 -9.909645 -9.902555 -9.872173 -9.871380 -9.870819 -0.984482 -0.982693 -0.941366 -0.802858 -0.758432 -0.728342 -0.712268 -0.691910 -0.669253 -0.644640 -0.606368 -0.603753 -0.591148 -0.581464 -0.545097 -0.539144 -0.510796 -0.483774 -0.478134 -0.453846 -0.440625 -0.428535 -0.424613 -0.415276 -0.404931 -0.390673 -0.385969 -0.380579 -0.373899 -0.371375 -0.359625 -0.356419 -0.347437 -0.339779 -0.336925 -0.323521 -0.322915 -0.312545 -0.309485 -0.303645 -0.300055 -0.289456 -0.287628 -0.286207 -0.275180 -0.269862 -0.233132 -0.221790 -0.190472 -0.185624 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6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13254 0.85912 0.97585 0.87649 1.32633 0.97176 1.06509 0.41471 0.33254 0.25103 1.13228 0.85944 0.94422 0.91030 1.16733 0.98796 1.30443 0.40224 0.21127 0.52005 1.13232 0.85937 0.94400 0.90032 1.01855 1.12562 1.28848 0.19784 0.33892 0.46440 1.17441 0.81398 0.72758 0.51035 0.84879 0.86135 0.85181 0.02857 -0.00872 -0.00405 1.17469 0.81363 0.79082 0.44001 0.91670 0.68092 0.83418 0.06045 0.17345 0.06231 1.17424 0.81424 0.72219 0.72418 0.92042 0.92905 0.86022 0.20463 0.24479 0.15262 1.17427 0.81426 0.72488 0.70595 0.87615 0.88474 0.93730 0.18984 0.16942 0.23525 1.17427 0.81425 0.72509 0.71577 0.91210 0.86813 0.92000 0.22518 0.15631 0.21346 1.17430 0.81386 0.74782 0.46831 0.90069 0.90215 0.81895 -0.09668 -0.15205 0.17266 1.17442 0.81370 0.76401 0.40587 0.90055 0.81066 0.81879 0.05851 0.08321 0.19356 1.17429 0.81381 0.74589 0.45864 0.89955 0.90583 0.82046 -0.14352 -0.18441 0.16880 1.17431 0.81376 0.75081 0.48726 0.90039 0.90743 0.81156 -0.11286 -0.10170 0.17418 1.17440 0.81395 0.75252 0.56770 0.93037 0.90763 0.76773 0.07070 0.15443 0.21645 1.17432 0.81400 0.74709 0.56420 0.92655 0.91530 0.78843 0.11607 0.16491 0.22596 1.17444 0.81379 0.77253 0.34492 0.91159 0.80499 0.81466 -0.07247 0.05219 0.18585 1.17431 0.81408 0.74298 0.54537 0.91871 0.89794 0.81521 0.14384 0.13417 0.23315 1.17429 0.81412 0.74402 0.54377 0.93525 0.89039 0.81851 0.15637 0.06626 0.25749 1.17440 0.81409 0.75220 0.54371 0.92026 0.90652 0.77916 0.03045 0.12002 0.22671 1.17435 0.81431 0.74879 0.68771 0.68937 0.97834 0.96679 0.05661 0.22747 0.18869 0.51069 0.27629 0.51077 0.28179 0.51089 0.22862 0.51111 0.27919 0.50823 0.24118 0.51111 0.28234 0.51023 0.25844 0.51028 0.28032 0.50917 0.23591 0.51268 0.22252 0.51220 0.21293 0.51854 0.29092 0.51522 0.24071 0.51609 0.25677 0.48153 0.15755 0.51130 0.26484 0.51124 0.26408 0.51263 0.23932 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 O 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 -0.205466 -0.439531 -0.269812 0.195947 0.052832 -0.746584 -0.712060 -0.724556 0.250000 -0.023262 0.340654 0.194859 -0.355894 -0.436831 0.197508 -0.419760 -0.400459 -0.267528 -0.532426 0.213021 0.207446 0.260488 0.209703 0.250592 0.206543 0.231334 0.209398 0.254915 0.264805 0.274866 0.190545 0.244072 0.227143 0.360919 0.223865 0.224676 0.248042 0.00000 2.01586762e+00 -7.36996667e-01 -1.10814217e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1238 -1.8733 -2.8166 6.1397 -92.6988 -103.2306 -120.7692 5.6531 5.0778 0.9252 12.8674 2.3356 -15.2030 5.6531 5.0778 0.9252 202.3484 -80.3865 53.5048 36.3008 -0.5257 -15.5229 25.1941 -29.6906 11.3635 14.3218 -5734.3178 -1143.4987 -605.2415 147.2577 60.4839 -81.9292 -103.7880 53.8049 -168.7658 -1248.5436 -1236.8359 -306.2881 -54.7280 2.7508 -15.3528 0 -845.0676899 4.009E-9 8.323E-6 9.5665966,1.736449,-11.3030456,4.2029443,3.7752487,0.687885 C01 [X(C16H18O3)] 2.0158676 -0.7369967 -1.1081422 @ -0.000008009 -0.000002243 0.000007261 0.000016945 0.000014116 0.000008763 -0.000002832 -0.000011079 0.000002066 -0.000018021 -0.000036878 0.000001046 0.000022536 0.000012712 0.000004385 0.000001080 0.000009739 0.000006145 -0.000004737 0.000004142 -0.000001133 0.000015282 0.000024040 -0.000019482 -0.000008172 -0.000005966 0.000000016 -0.000012671 -0.000024367 -0.000013657 0.000002701 0.000023148 0.000002889 -0.000010069 -0.000014308 0.000001322 0.000005066 0.000003605 0.000003267 0.000001109 0.000004292 -0.000001413 0.000006397 0.000009496 -0.000003930 0.000009520 -0.000009430 -0.000004410 0.000000640 0.000006966 0.000000034 -0.000010098 -0.000004301 -0.000004934 0.000001301 0.000012691 -0.000000068 -0.000001796 0.000000854 0.000002062 -0.000000850 -0.000002667 -0.000001614 -0.000001751 -0.000000058 -0.000003036 -0.000000901 0.000000828 0.000008934 0.000000661 -0.000000407 0.000002776 0.000001002 -0.000001459 0.000002316 -0.000001221 -0.000008199 0.000003220 -0.000003780 -0.000003686 0.000003582 -0.000000824 -0.000004680 0.000001788 -0.000001451 -0.000003052 0.000002867 -0.000000559 -0.000001256 0.000003327 -0.000003245 0.000002979 -0.000003911 -0.000000916 -0.000001296 -0.000002297 0.000003107 0.000003868 -0.000004586 -0.000001804 -0.000003153 -0.000003332 0.000000666 0.000002459 0.000000721 0.000001057 0.000001628 -0.000001062 0.000004638 0.000000925 0.000000075 240.16939999999988 AuxInfo=1/0/N:6,7,8,19,18,16,17,14,13,12,11,9,15,10,5,4,2,1,3/E:(1,2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:37O1OOCC3CCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s4;s5;s2s9;s10;s11;s9;s12s13;s3s12;s11;s15;s16s17;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s13;s14;s16;s17;s18;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000185209 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.16939999999988 0 1 AuxInfo=1/0/N:6,7,8,19,18,16,17,14,13,12,11,9,15,10,5,4,2,1,3/E:(1,2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:37O1OOCC3CCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s4;s5;s2s9;s10;s11;s9;s12s13;s3s12;s11;s15;s16s17;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s13;s14;s16;s17;s18;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27732.inp" -scrdir="/scratch/" chk=000185209-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 000185209 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 16 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 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000043 0.086265 0.028134 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.505672e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1401.3525996787 226 528 226 69 69 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 37 37 37 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 0 240.16939999999988 AuxInfo=1/0/N:6,7,8,19,18,16,17,14,13,12,11,9,15,10,5,4,2,1,3/E:(1,2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:37O1OOCC3CCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s4;s5;s2s9;s10;s11;s9;s12s13;s3s12;s11;s15;s16s17;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s13;s14;s16;s17;s18;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.991111 0.000000 6.953220 6.145917 0.000000 2.441120 3.217397 7.670560 0.000000 1.266845 2.955039 6.517656 1.555635 0.000000 3.736257 3.134479 7.431326 1.548724 2.595251 0.000000 2.794015 4.767129 8.620753 1.557368 2.505971 2.529730 0.000000 3.133930 3.223900 8.618787 1.560626 2.516820 2.556310 2.532599 0.000000 2.377633 2.408770 5.073437 2.701774 1.514891 3.031070 3.831718 3.613378 0.000000 3.577227 1.407530 4.869690 3.379260 2.603164 3.315613 4.780759 3.919387 1.404856 0.000000 4.778068 2.472872 3.718750 4.766027 3.920234 4.491302 6.110249 5.349349 2.490546 1.444324 0.000000 5.018541 3.771441 2.392251 5.454065 4.378111 5.255961 6.582410 6.285863 2.869184 2.477906 1.444064 0.000000 2.864070 3.713743 4.169528 3.815075 2.498814 4.103823 4.589460 4.910820 1.436204 2.435775 2.843780 2.443644 0.000000 4.211157 4.242014 2.777781 5.050788 3.806883 5.084153 5.915975 6.086847 2.474298 2.836514 2.486410 1.429863 1.391799 0.000000 6.428332 4.953263 1.399378 6.871427 5.822169 6.558788 7.998530 7.677154 4.313097 3.792892 2.481901 1.444176 3.774451 2.510261 0.000000 6.046626 2.925589 4.234454 5.762479 5.127869 5.306621 7.206752 6.112703 3.811347 2.525115 1.436496 2.486900 4.279940 3.793331 2.837725 0.000000 7.387616 5.176830 2.476028 7.570329 6.666391 7.122218 8.836045 8.200680 5.163864 4.302678 2.858817 2.478613 4.922247 3.790253 1.401170 2.457841 0.000000 7.210350 4.319136 3.756658 7.075570 6.359104 6.562379 8.472191 7.497296 4.946869 3.791274 2.456486 2.850475 5.111979 4.280270 2.442526 1.394995 1.426851 0.000000 8.408646 7.402059 1.465081 9.100954 7.972358 8.787302 10.068090 10.021789 6.513345 6.200197 4.932946 3.742240 5.634019 4.242226 2.452509 5.138188 2.874552 4.300767 0.000000 3.915722 3.682489 6.899572 2.206937 2.832280 1.105901 2.823364 3.528685 2.996736 3.454188 4.420984 4.922101 3.728088 4.618979 6.168914 5.350248 6.847472 6.477055 8.239347 0.000000 4.562247 3.980308 8.463142 2.176720 3.533902 1.106199 2.703617 2.825402 4.128850 4.358067 5.506899 6.315917 5.184428 6.166247 7.580356 6.197621 8.077496 7.446965 9.792896 1.786257 0.000000 4.173325 2.327416 7.065173 2.209820 2.930048 1.101346 3.506002 2.779466 2.952699 2.747107 3.829070 4.813090 4.160451 4.939746 6.041663 4.430133 6.423416 5.710820 8.363868 1.794175 1.785493 0.000000 3.084185 5.218773 8.274233 2.212978 2.812306 2.758952 1.106077 3.511534 3.893399 4.968282 6.158464 6.424129 4.351797 5.623143 7.789959 7.336651 8.723875 8.509239 9.702333 2.599281 3.000115 3.809432 0.000000 2.470112 5.233416 8.973461 2.203469 2.692551 3.498204 1.102261 2.798111 4.163146 5.221940 6.572454 6.979144 4.821870 6.205773 8.412896 7.726345 9.310718 8.992531 10.436719 3.815807 3.741497 4.371781 1.788075 0.000000 3.837992 5.313299 9.542982 2.189089 3.473601 2.783797 1.105559 2.738265 4.750677 5.533925 6.875338 7.460182 5.603204 6.891168 8.859599 7.855915 9.613270 9.149777 10.974054 3.214682 2.496503 3.765978 1.791212 1.798415 0.000000 2.889036 3.896125 9.031297 2.203043 2.737940 3.517220 2.753037 1.104627 4.008119 4.483537 5.914053 6.752737 5.183882 6.426633 8.161986 6.752188 8.758462 8.120048 10.452396 4.378847 3.811491 3.814852 3.791694 2.562322 3.050822 0.000000 4.108022 3.976394 9.513928 2.189952 3.483149 2.773788 2.768693 1.106330 4.563828 4.792414 6.186203 7.175777 5.853974 7.017563 8.543471 6.841501 9.004213 8.227960 10.902343 3.810230 2.589941 3.065866 3.773698 3.163137 2.511537 1.794479 0.000000 3.549678 2.412500 8.240383 2.210098 2.786422 2.828449 3.506051 1.102243 3.476223 3.395838 4.755970 5.858651 4.882069 5.894313 7.182398 5.336306 7.554985 6.730024 9.590640 3.827613 3.234339 2.603947 4.380534 3.805017 3.765290 1.796700 1.794813 0.000000 2.584324 4.570612 4.825571 3.943621 2.624095 4.449040 4.352300 5.137921 2.168142 3.411952 3.937480 3.442433 1.094337 2.165100 4.670969 5.373834 5.904637 6.184370 6.261409 4.006089 5.456600 4.749440 3.982472 4.432958 5.422905 5.262977 6.060388 5.320597 0.000000 4.892223 5.333623 2.413150 5.940193 4.666785 5.995643 6.637231 7.051633 3.467392 3.928549 3.469424 2.178458 2.168224 1.092122 2.730206 4.662601 4.125808 4.908519 3.791898 5.417660 7.053701 5.937314 6.219995 6.870142 7.640838 7.332772 7.982066 6.927037 2.514307 0.000000 6.299650 2.638888 5.331162 5.707535 5.307917 5.197305 7.222947 5.821125 4.198665 2.800805 2.217799 3.493449 4.956203 4.697878 3.933943 1.097555 3.436866 2.142726 6.202883 5.433072 5.969115 4.197896 7.484049 7.774048 7.753032 6.516245 6.444239 4.933112 6.031043 5.640318 0.000000 8.435647 6.241699 2.766294 8.654529 7.743218 8.169869 9.903512 9.290587 6.235519 5.395838 3.951823 3.476778 5.904587 4.686143 2.179434 3.436416 1.093293 2.180662 2.566448 7.856870 9.105849 7.464532 9.756110 10.381095 10.680656 9.847754 10.085073 8.631277 6.840023 4.842352 4.317198 0.000000 8.168328 4.977117 4.647217 7.891758 7.281533 7.304883 9.333522 8.190778 5.923678 4.681667 3.449955 3.945440 6.182784 5.375257 3.427305 2.160519 2.179035 1.095092 4.944913 7.286186 8.111882 6.372716 9.420082 9.882177 9.945403 8.845616 8.853941 7.346903 7.262052 5.985242 2.457294 2.491176 0.000000 4.903114 0.988880 6.210663 4.176051 3.921621 3.972882 5.731736 4.024032 3.236690 1.989633 2.520286 3.942422 4.409860 4.694774 4.911160 2.461366 4.869476 3.813692 7.345413 4.507315 4.731395 3.033224 6.192929 6.196323 6.224661 4.675219 4.688191 3.076792 5.350027 5.768373 1.894952 5.878240 4.310386 0.000000 8.955702 7.616527 2.131416 9.379633 8.388490 8.885687 10.373265 10.321112 6.908700 6.483597 5.162894 4.115196 6.135413 4.769069 2.775282 5.184272 2.860962 4.220927 1.107134 8.302796 9.830642 8.413416 9.982917 10.844314 11.212721 10.852061 11.130229 9.868493 6.822496 4.426234 6.192747 2.359851 4.728028 7.507259 0.000000 8.776869 7.589337 2.131477 9.554686 8.377008 9.317779 10.607991 10.340587 6.909043 6.476494 5.160282 4.112960 6.129030 4.762007 2.775631 5.189914 2.865416 4.229447 1.107061 8.875217 10.343883 8.816699 10.335602 10.924719 11.525206 10.724880 11.254024 9.823511 6.807070 4.413402 6.211393 2.367023 4.745150 7.424951 1.810646 0.000000 8.757549 8.191435 2.048024 9.615263 8.433346 9.365668 10.455889 10.623218 7.040235 6.915610 5.751599 4.439389 5.990683 4.628507 3.326425 6.117174 3.945275 5.365742 1.099517 8.742113 10.375527 9.047249 10.007709 10.776052 11.396260 11.001927 11.521171 10.277005 6.452047 3.938930 7.199282 3.660489 6.040830 8.222560 1.805491 1.805373 0.000000 C16H18O3 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 0 240.16939999999988 AuxInfo=1/0/N:6,7,8,19,18,16,17,14,13,12,11,9,15,10,5,4,2,1,3/E:(1,2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:37O1OOCC3CCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s4;s5;s2s9;s10;s11;s9;s12s13;s3s12;s11;s15;s16s17;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s13;s14;s16;s17;s18;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8711210 0.1997913 0.1743880 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= 11325 NPrTT= 57744 LenC2= 9999 LenP2D= 32317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.81D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 219 219 220 220 220 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -844.697812692855 -844.818435515751 -0.120622822896 -844.882557217606 -0.064121701856 -843.013109967963 1.869447249644 -844.863026116326 -1.849916148363 -845.037483320266 -0.174457203940 -845.063028520873 -0.025545200607 -845.067032378716 -0.004003857843 -845.067563275730 -0.000530897014 -845.067650952204 -0.000087676474 -845.067655109990 -0.000004157786 -845.067740952209 -0.000085842219 -845.067741106010 -0.000000153801 -845.067741260473 -0.000000154463 -845.067741417442 -0.000000156969 -845.067741460339 -0.000000042898 -845.067741461574 -0.000000001234 -845.067741461633 -0.000000000059 -845.067741461694 -0.000000000061 -845.067741461678 0.000000000016 -845.067741462 20 8.408637687030e+02 -4.772689206763e+03 1.685405096919e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 939524096 MDV= 610349431 LenX= 610349431 LenY= 610297914 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= 25651 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859088. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.08D-14 1.00D-09 XBig12= 6.18D+02 1.57D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.08D-14 1.00D-09 XBig12= 1.75D+02 2.29D+00. 111 vectors produced by pass 2 Test12= 1.08D-14 1.00D-09 XBig12= 8.98D-01 8.17D-02. 111 vectors produced by pass 3 Test12= 1.08D-14 1.00D-09 XBig12= 3.79D-04 1.86D-03. 69 vectors produced by pass 4 Test12= 1.08D-14 1.00D-09 XBig12= 5.42D-08 2.39D-05. 7 vectors produced by pass 5 Test12= 1.08D-14 1.00D-09 XBig12= 6.57D-12 3.15D-07. 2 vectors produced by pass 6 Test12= 1.08D-14 1.00D-09 XBig12= 2.57D-15 3.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 522 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.896 11.741 194.682 9.256 0.569 106.761 487.334 38.474 448.035 34.415 10.343 176.832 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2915.200S 2017-10-10T23:59:02.000+02:00 -18.80607 -18.80522 -18.74573 -9.98094 -9.98024 -9.97777 -9.96161 -9.93257 -9.92750 -9.92184 -9.91953 -9.91866 -9.91689 -9.91247 -9.90965 -9.90256 -9.87217 -9.87137 -9.87082 -0.98449 -0.98269 -0.94137 -0.80286 -0.75844 -0.72834 -0.71227 -0.69191 -0.66925 -0.64464 -0.60636 -0.60375 -0.59115 -0.58147 -0.54510 -0.53914 -0.51080 -0.48377 -0.47814 -0.45385 -0.44063 -0.42853 -0.42461 -0.41528 -0.40493 -0.39067 -0.38597 -0.38058 -0.37390 -0.37137 -0.35963 -0.35642 -0.34744 -0.33978 -0.33693 -0.32352 -0.32291 -0.31255 -0.30949 -0.30364 -0.30005 -0.28946 -0.28763 -0.28621 -0.27517 -0.26986 -0.23313 -0.22179 -0.19047 -0.18563 -0.08476 -0.06284 -0.03638 -0.00302 0.01879 0.03220 0.04682 0.08113 0.09016 0.10089 0.10930 0.12009 0.12411 0.12858 0.13130 0.13825 0.14392 0.14689 0.15281 0.15886 0.16496 0.16886 0.17457 0.17815 0.17982 0.18438 0.19039 0.19351 0.20603 0.21430 0.21593 0.21948 0.22079 0.22880 0.23845 0.24844 0.25270 0.25996 0.26086 0.26956 0.27948 0.28423 0.28999 0.29282 0.30021 0.30226 0.30925 0.31445 0.32035 0.32644 0.33326 0.34240 0.34842 0.35225 0.36081 0.36699 0.37159 0.37998 0.38750 0.39203 0.39438 0.39823 0.40442 0.40853 0.41587 0.41912 0.42802 0.43484 0.43974 0.44856 0.46086 0.47524 0.49313 0.50055 0.51611 0.52321 0.53872 0.54482 0.56143 0.56243 0.57187 0.58759 0.59715 0.61120 0.62894 0.63399 0.65050 0.66323 0.70103 0.72334 0.74410 0.76033 0.76934 0.78634 0.79365 0.80283 0.81356 0.85127 0.85791 0.87872 0.88452 0.91490 0.92453 0.95877 0.96241 0.96931 0.97429 0.98755 0.98901 1.01955 1.03562 1.04181 1.04339 1.06326 1.06807 1.09043 1.10175 1.10369 1.11737 1.14505 1.16131 1.17584 1.17835 1.18291 1.21398 1.22031 1.23680 1.26294 1.28035 1.30320 1.31140 1.33198 1.35458 1.43107 1.46258 1.73165 1.75861 1.78867 22.27516 22.48066 22.50247 22.53569 22.56704 22.58011 22.59611 22.61677 22.65136 22.65816 22.68629 22.69072 22.70243 22.74630 22.76470 22.79758 41.52436 41.54953 41.56946 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 O 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 -0.205475 -0.439495 -0.269776 0.195795 0.052943 -0.746501 -0.712211 -0.724437 0.249954 -0.023398 0.340620 0.194788 -0.355871 -0.436711 0.197425 -0.419672 -0.400355 -0.267592 -0.532447 0.213005 0.207437 0.260506 0.209734 0.250612 0.206579 0.231315 0.209379 0.254919 0.264826 0.274832 0.190492 0.244080 0.227173 0.360923 0.223866 0.224693 0.248044 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O C C C C C C C C C C C C C C C C -0.205475 -0.078572 -0.269776 0.195795 0.052943 -0.065552 -0.045286 -0.028824 0.249954 -0.023398 0.340620 0.194788 -0.091045 -0.161879 0.197425 -0.229180 -0.156275 -0.040419 0.164157 0.00000 1.98365949e+00 1.18289018e+00 7.07738805e-01 2.82896446e+02 1.17408853e+01 1.94682435e+02 9.25615193e+00 5.68834879e-01 1.06760607e+02 -9.5901 0.0005 0.0007 0.0010 3.5694 6.5213 29.3223 53.3066 61.5062 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.9057 53.2961 61.5004 83.2497 114.0183 129.3721 163.2817 176.0458 185.7254 199.1445 229.0380 237.7048 240.5249 249.3638 260.0816 267.5759 291.6134 303.1583 334.0852 347.3578 353.6891 371.5212 377.4457 449.1459 478.1289 496.8923 512.4243 539.2894 556.5560 568.5882 593.9603 623.8501 662.8824 688.3040 723.2600 757.1808 790.3915 805.0018 812.6924 846.0594 853.2518 863.2689 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