Gaussian 09 GINC-KIMIK2102 CBGUSER 000158280 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 228.1586999999999 0 1 AuxInfo=1/0/N:12,13,10,6,16,17,14,5,11,8,7,18,15,4,9,3,2,1/E:(1,2)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3/rA:32OOOCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s4;s1s7;s7;s9;s8;s8;s10;s2s11s14;s12;s13;s3s16s17;s4;s5;s5;s6;s6;s10;s11;s12;s13;s14;s16;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18153.inp" -scrdir="/scratch/" chk=000158280.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000158280 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 16 16 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 16 16 17 17 4 9 15 31 18 32 5 8 19 6 20 21 7 22 23 9 10 12 13 11 14 24 15 25 16 26 17 27 15 28 18 29 18 30 1.4374 1.3714 1.361 0.9726 1.361 0.9727 1.5309 1.5142 1.0992 1.5235 1.0979 1.0963 1.5017 1.0967 1.0961 1.4011 1.4012 1.3943 1.3944 1.3971 1.3952 1.0872 1.3941 1.0875 1.3948 1.0867 1.3949 1.0864 1.3932 1.0866 1.395 1.0867 1.3948 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 15 18 1 1 1 5 5 8 4 4 4 6 6 20 5 5 5 7 7 22 6 6 9 4 4 12 1 1 7 7 7 14 9 9 15 8 8 16 8 8 17 10 10 15 2 2 11 12 12 18 13 13 18 3 3 16 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 31 32 5 8 19 8 19 19 6 20 21 20 21 21 7 22 23 22 23 23 9 10 10 12 13 13 7 11 11 14 24 24 15 25 25 16 26 26 17 27 27 15 28 28 11 14 14 18 29 29 18 30 30 16 17 17 115.1769 108.9401 108.9068 111.584 108.2412 107.3787 111.1594 109.4508 108.9163 109.0525 110.6785 111.5113 108.2031 109.9346 107.3971 110.4464 109.8581 109.3277 108.6391 110.5449 107.9836 120.9908 119.8706 119.1253 119.9485 119.9894 120.0621 123.5685 116.1103 120.301 120.4591 120.2812 119.2588 120.0691 119.7097 120.2201 119.975 120.8988 119.1263 119.9675 121.165 118.8637 120.0285 119.6223 120.3491 119.9854 120.021 119.9934 119.9927 119.2923 120.715 120.0008 119.6636 120.3355 119.9771 120.0209 120.002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 4 4 31 31 32 32 1 1 1 8 8 8 19 19 19 1 1 5 5 19 19 4 4 4 20 20 20 21 21 21 5 5 22 22 23 23 6 6 10 10 6 6 9 9 4 4 13 13 4 4 12 12 1 1 7 7 7 7 24 24 9 9 25 25 8 8 26 26 8 8 27 27 10 10 28 28 12 12 29 29 13 13 30 30 1 1 1 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 4 4 4 9 9 15 15 18 18 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18 5 8 19 7 11 11 14 16 17 6 20 21 6 20 21 6 20 21 12 13 12 13 12 13 7 22 23 7 22 23 7 22 23 9 10 9 10 9 10 1 11 1 11 14 24 14 24 16 26 16 26 17 27 17 27 15 25 15 25 15 28 15 28 2 14 2 14 18 29 18 29 18 30 18 30 2 11 2 11 3 17 3 17 3 16 3 16 46.3827 169.0057 -73.5545 -15.7675 165.8649 0.125 179.9509 0.0203 179.9861 -62.5084 56.4122 175.9022 176.5555 -64.5239 54.9661 56.2006 175.1212 -65.3889 116.3711 -63.6743 -120.7477 59.2069 -0.0772 179.8774 45.9891 -73.8331 167.8371 -74.4642 165.7135 47.3838 168.5308 48.7086 -69.6212 -17.7273 163.6101 102.8266 -75.8359 -138.8545 42.4829 1.131 179.4332 179.8034 -1.8944 -179.9906 -0.3398 1.3218 -179.0273 179.9578 -0.0391 0.0033 -179.9936 -179.9614 0.7472 -0.0069 -179.2983 179.7613 -0.6163 1.3366 -179.041 -0.1858 179.6768 -179.8402 0.0224 179.6453 -0.1806 0.0249 -179.8011 0.0039 179.9931 -179.9992 -0.0099 0.0033 -179.8318 179.311 -0.5241 179.7811 -0.393 -0.0805 179.7454 179.9584 -0.0074 -0.0307 -179.9965 -179.9619 0.0038 -0.128 179.8378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8179 LenP2D= 27048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.26D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00642 0.00916 0.01490 0.01510 0.01759 0.02089 0.02114 0.02128 0.02136 0.02146 0.02157 0.02157 0.02158 0.02160 0.02164 0.02164 0.02169 0.02175 0.02180 0.02198 0.02207 0.02298 0.03609 0.03753 0.04270 0.04969 0.05375 0.05989 0.07907 0.08250 0.08868 0.09160 0.11339 0.15254 0.15568 0.15774 0.15982 0.15999 0.16000 0.16001 0.16004 0.16020 0.16973 0.18745 0.19748 0.21522 0.22121 0.22352 0.22525 0.23205 0.24040 0.24427 0.24989 0.24997 0.25101 0.26512 0.28852 0.29440 0.31502 0.32224 0.33857 0.33981 0.34081 0.34107 0.34118 0.35081 0.35142 0.35179 0.35213 0.35217 0.35257 0.35461 0.40443 0.41922 0.42243 0.42577 0.44258 0.45795 0.46161 0.46192 0.46366 0.46545 0.46840 0.47554 0.49228 0.51820 0.52740 0.52838 0.52913 RFO step: Lambda=-3.00046524D-08. 1 2 3 0.00164552 0.00000136 0.00000000 0.00000081 0.00000012 0.00000012 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 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 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 2.82241 2.66343 2.66052 1.86932 2.65797 1.86954 2.92142 2.86316 2.09904 2.91783 2.09132 2.08859 2.87758 2.09743 2.09013 2.68440 2.67642 2.67160 2.68194 2.67283 2.66030 2.07343 2.66546 2.07195 2.66942 2.07300 2.65904 2.06896 2.67465 2.06563 2.67411 2.07462 2.67373 2.06732 2.03607 1.93258 1.93535 1.91756 1.86526 1.87389 1.98237 1.90132 1.92031 1.92327 1.89421 1.90000 1.93364 1.93650 1.87490 1.93352 1.90775 1.92215 1.92365 1.91944 1.85581 2.10172 2.13165 2.04962 2.10313 2.10756 2.07174 2.15329 2.00917 2.12064 2.13539 2.07074 2.07703 2.08154 2.07103 2.13061 2.11231 2.09117 2.07970 2.11160 2.08012 2.09106 2.07221 2.12815 2.08280 2.13772 2.03852 2.10694 2.08372 2.09669 2.10272 2.08673 2.12214 2.07431 2.14543 2.03757 2.10017 0.73795 2.89602 -1.32733 -0.20327 2.95162 0.01080 -3.13368 -0.00473 3.12967 -1.07345 1.04673 3.08233 3.12174 -1.04126 0.99433 0.97480 3.09498 -1.15261 2.40122 -0.78249 -1.76445 1.33502 0.37203 -2.81169 0.85414 -1.26889 2.98152 -1.24240 2.91775 0.88497 2.95979 0.83675 -1.19602 -0.32839 2.79161 1.78528 -1.37790 -2.45735 0.66265 -0.01243 3.11504 -3.13343 -0.00595 -3.12032 0.01325 0.00030 3.13387 3.08654 -0.05897 -0.01378 3.12389 -3.09444 0.07786 0.00577 -3.10511 3.13370 -0.01240 0.00513 -3.14096 0.00602 3.14007 -3.12752 0.00652 3.14005 0.00145 0.00312 -3.13548 0.01018 3.14029 -3.12751 0.00259 0.00570 -3.13133 3.11639 -0.02064 3.13755 -0.00688 0.00330 -3.14112 3.13573 0.00158 0.00567 -3.12848 3.13917 -0.00941 -0.00686 3.12774 -0.00003 0.00006 0.00004 0.00000 0.00003 -0.00001 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -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 0.00000 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 -0.00004 0.00009 0.00006 0.00002 0.00005 0.00002 0.00003 -0.00008 0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00003 -0.00003 0.00004 0.00000 -0.00004 0.00000 0.00002 -0.00002 -0.00001 -0.00003 0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 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0.00001 0.00003 0.00001 0.00005 0.00003 -0.00002 0.00003 -0.00001 0.00004 -0.00005 -0.00001 0.00001 0.00005 -0.00001 0.00003 -0.00003 0.00001 -0.00001 -0.00005 0.00002 -0.00003 0.00005 -0.00001 0.00000 -0.00005 -0.00001 0.00004 -0.00005 0.00000 -0.00013 0.00008 0.00005 -0.00002 0.00005 -0.00002 0.00009 0.00010 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00007 0.00005 -0.00006 0.00005 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00004 0.00000 -0.00010 -0.00003 -0.00005 -0.00003 0.00012 -0.00008 -0.00009 0.00000 0.00008 -0.00001 -0.00006 0.00010 -0.00002 0.00000 0.00000 0.00005 -0.00001 0.00000 -0.00003 0.00001 -0.00003 0.00007 -0.00007 0.00000 0.00001 -0.00005 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00003 0.00001 -0.00004 -0.00001 0.00005 -0.00004 -0.00001 0.00005 -0.00001 0.00000 0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00003 -0.00003 0.00004 -0.00001 -0.00005 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0.00016 -0.00004 -0.00003 -0.00005 0.00004 0.00002 0.00001 0.00003 0.00001 0.00003 0.00000 0.00003 0.00003 0.00006 -0.00008 0.00003 -0.00003 0.00008 -0.00019 -0.00014 0.00001 0.00006 -0.00003 -0.00006 -0.00004 -0.00007 0.00011 0.00005 0.00000 -0.00005 0.00003 0.00008 -0.00002 0.00003 2.82224 2.66360 2.66064 1.86932 2.65806 1.86954 2.92154 2.86318 2.09907 2.91778 2.09131 2.08858 2.87755 2.09743 2.09015 2.68436 2.67644 2.67158 2.68198 2.67282 2.66029 2.07343 2.66544 2.07193 2.66941 2.07300 2.65904 2.06895 2.67463 2.06563 2.67409 2.07461 2.67371 2.06732 2.03592 1.93248 1.93526 1.91750 1.86535 1.87389 1.98243 1.90120 1.92034 1.92322 1.89418 1.90006 1.93365 1.93647 1.87493 1.93365 1.90775 1.92213 1.92364 1.91940 1.85573 2.10180 2.13162 2.04957 2.10317 2.10755 2.07172 2.15321 2.00915 2.12075 2.13537 2.07076 2.07702 2.08145 2.07103 2.13070 2.11234 2.09108 2.07976 2.11161 2.08019 2.09099 2.07222 2.12819 2.08276 2.13773 2.03847 2.10698 2.08368 2.09672 2.10273 2.08668 2.12222 2.07427 2.14541 2.03752 2.10024 0.73880 2.89698 -1.32629 -0.20402 2.95094 0.01063 -3.13388 -0.00475 3.12971 -1.07368 1.04646 3.08212 3.12139 -1.04165 0.99400 0.97446 3.09460 -1.15292 2.39920 -0.78417 -1.76644 1.33337 0.36994 -2.81343 0.85363 -1.26948 2.98103 -1.24285 2.91722 0.88455 2.95930 0.83619 -1.19648 -0.32778 2.79220 1.78597 -1.37723 -2.45678 0.66320 -0.01247 3.11493 -3.13344 -0.00604 -3.12024 0.01333 0.00036 3.13393 3.08685 -0.05871 -0.01381 3.12382 -3.09462 0.07749 0.00593 -3.10515 3.13368 -0.01245 0.00518 -3.14094 0.00603 3.14009 -3.12751 0.00655 3.14005 0.00148 0.00315 -3.13542 0.01010 3.14031 -3.12754 0.00267 0.00550 -3.13147 3.11640 -0.02058 3.13752 -0.00694 0.00326 -3.14119 3.13584 0.00163 0.00567 -3.12854 3.13920 -0.00933 -0.00688 3.12777 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000009 0.006329 0.001645 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.472936e-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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 16 16 17 17 4 9 15 31 18 32 5 8 19 6 20 21 7 22 23 9 10 12 13 11 14 24 15 25 16 26 17 27 15 28 18 29 18 30 1.4936 1.4094 1.4079 0.9892 1.4065 0.9893 1.5459 1.5151 1.1108 1.544 1.1067 1.1052 1.5227 1.1099 1.106 1.4205 1.4163 1.4138 1.4192 1.4144 1.4078 1.0972 1.4105 1.0964 1.4126 1.097 1.4071 1.0948 1.4154 1.0931 1.4151 1.0978 1.4149 1.094 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 15 18 1 1 1 5 5 8 4 4 4 6 6 20 5 5 5 7 7 22 6 6 9 4 4 12 1 1 7 7 7 14 9 9 15 8 8 16 8 8 17 10 10 15 2 2 11 12 12 18 13 13 18 3 3 16 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 31 32 5 8 19 8 19 19 6 20 21 20 21 21 7 22 23 22 23 23 9 10 10 12 13 13 7 11 11 14 24 24 15 25 25 16 26 26 17 27 27 15 28 28 11 14 14 18 29 29 18 30 30 16 17 17 116.6583 110.7286 110.8876 109.8683 106.8714 107.3662 113.5813 108.9377 110.0257 110.1952 108.5305 108.8619 110.7896 110.9531 107.4238 110.7826 109.306 110.1308 110.2168 109.9756 106.33 120.4196 122.1348 117.4346 120.5007 120.7544 118.702 123.3746 115.1169 121.504 122.3487 118.6445 119.0053 119.2633 118.6614 122.0748 121.0267 119.8151 119.1578 120.9855 119.1823 119.8089 118.729 121.934 119.3357 122.4825 116.7986 120.7187 119.3884 120.1316 120.4767 119.561 121.5895 118.8489 122.9239 116.7439 120.331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 4 4 31 31 32 32 1 1 1 8 8 8 19 19 19 1 1 5 5 19 19 4 4 4 20 20 20 21 21 21 5 5 22 22 23 23 6 6 10 10 6 6 9 9 4 4 13 13 4 4 12 12 1 1 7 7 7 7 24 24 9 9 25 25 8 8 26 26 8 8 27 27 10 10 28 28 12 12 29 29 13 13 30 1 1 1 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 4 4 4 9 9 15 15 18 18 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 5 8 19 7 11 11 14 16 17 6 20 21 6 20 21 6 20 21 12 13 12 13 12 13 7 22 23 7 22 23 7 22 23 9 10 9 10 9 10 1 11 1 11 14 24 14 24 16 26 16 26 17 27 17 27 15 25 15 25 15 28 15 28 2 14 2 14 18 29 18 29 18 30 18 30 2 11 2 11 3 17 3 17 3 16 3 42.2812 165.9296 -76.0505 -11.6465 169.1154 0.619 -179.5464 -0.2711 179.3169 -61.504 59.9733 176.6043 178.8627 -59.66 56.971 55.8522 177.3295 -66.0395 137.58 -44.8336 -101.0955 76.4909 21.3158 -161.0979 48.9389 -72.7022 170.8286 -71.1844 167.1745 50.7053 169.5834 47.9423 -68.5269 -18.8154 159.9477 102.289 -78.9479 -140.7959 37.9671 -0.7122 178.4787 -179.532 -0.3411 -178.7812 0.7592 0.017 179.5574 176.8458 -3.3788 -0.7894 178.986 -177.2985 4.4611 0.3305 -177.9099 179.5479 -0.7102 0.2941 -179.964 0.3449 179.9126 -179.1939 0.3738 179.9115 0.0832 0.1787 -179.6495 0.5835 179.9253 -179.1934 0.1485 0.3264 -179.412 178.5559 -1.1825 179.7684 -0.3939 0.1892 -179.9731 179.6642 0.0906 0.3247 -179.249 179.8613 -0.5394 -0.3931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1586999999999 AuxInfo=1/0/N:12,13,10,6,16,17,14,5,11,8,7,18,15,4,9,3,2,1/E:(1,2)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3/rA:32OOOCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s4;s1s7;s7;s9;s8;s8;s10;s2s11s14;s12;s13;s3s16s17;s4;s5;s5;s6;s6;s10;s11;s12;s13;s14;s16;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.734869 0.000000 6.265070 10.728823 0.000000 1.437373 5.986421 5.664072 0.000000 2.455370 6.369367 6.378422 1.530946 0.000000 2.936275 5.665371 7.857963 2.487521 1.523541 0.000000 2.443069 4.163716 8.334281 2.781413 2.484919 1.501718 0.000000 2.391984 7.123223 4.149823 1.514249 2.512040 3.841599 4.237070 0.000000 1.371376 3.660503 7.614892 2.371466 2.793948 2.526852 1.401096 3.651944 0.000000 3.697876 3.657973 9.723182 4.173626 3.782169 2.512826 1.401154 5.634848 2.416055 0.000000 2.349287 2.385882 8.450970 3.630345 4.177503 3.808946 2.427013 4.739398 1.397141 2.788332 0.000000 3.444623 8.056653 3.658315 2.518973 3.591062 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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 1.13226 0.85936 0.94132 0.90404 1.00453 1.15527 1.30396 0.17463 0.32429 0.44538 1.13223 0.85950 0.94681 0.88093 1.18106 0.98962 1.31583 0.39470 0.18950 0.52359 1.13223 0.85949 0.94716 0.88113 1.03355 1.29893 1.15329 0.25190 0.50838 0.34299 1.17435 0.81393 0.74080 0.61367 0.85148 0.79132 0.94429 0.04718 0.03816 0.19228 1.17422 0.81419 0.72287 0.61992 0.89107 0.89443 0.90715 0.11346 0.18277 0.16940 1.17419 0.81415 0.72203 0.63681 0.87813 0.89754 0.93058 0.11016 0.15201 0.24188 1.17423 0.81403 0.74609 0.33844 0.92334 0.89402 0.82659 -0.17143 -0.15465 0.23606 1.17429 0.81391 0.75238 0.37922 0.89792 0.81058 0.91910 -0.14957 0.16935 -0.34129 1.17434 0.81383 0.77146 0.29847 0.78650 0.96769 0.82533 -0.01570 0.00424 0.17243 1.17436 0.81403 0.75086 0.55447 0.92527 0.93977 0.76516 0.04281 0.17472 0.24726 1.17420 0.81407 0.73707 0.55833 0.91073 0.92729 0.84834 0.09540 0.25403 0.29374 1.17436 0.81400 0.75281 0.54326 0.91810 0.77835 0.93632 0.12010 0.24193 0.19970 1.17434 0.81397 0.75348 0.53173 0.92492 0.77300 0.93596 0.11663 0.20631 0.12819 1.17427 0.81412 0.74472 0.52717 0.94592 0.90229 0.81279 0.17795 0.04533 0.25610 1.17438 0.81401 0.77829 0.25960 0.89612 0.85718 0.81480 -0.03507 -0.08845 0.18560 1.17427 0.81409 0.74367 0.52667 0.92811 0.82604 0.90742 0.17639 0.25966 0.07314 1.17429 0.81409 0.74757 0.53439 0.91525 0.80765 0.92930 0.05752 0.24022 0.15852 1.17439 0.81401 0.77926 0.26848 0.78819 0.81176 0.96580 -0.01315 0.17023 -0.07205 0.52304 0.25061 0.51591 0.24916 0.51566 0.24363 0.51721 0.25936 0.51709 0.24854 0.52043 0.23892 0.51470 0.24225 0.52058 0.23917 0.51924 0.23190 0.51573 0.23411 0.51915 0.25973 0.51539 0.23228 0.49379 0.15194 0.49362 0.15174 -2.2777 1.3274 1.7455 3.1618 -108.4324 -96.2546 -100.8722 0.8826 -11.1349 -0.9568 -6.5794 5.5985 0.9809 0.8826 -11.1349 -0.9568 -130.1284 -30.5186 0.0526 41.5073 17.1190 72.3618 -26.8739 -1.8930 1.6153 1.1671 -6739.9711 -831.5544 -363.6813 219.9688 -471.7464 -114.5622 -14.1146 10.9936 13.0973 -1273.5211 -1185.3885 -233.2498 -66.2064 2.8451 5.3647 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 0 228.1586999999999 AuxInfo=1/0/N:12,13,10,6,16,17,14,5,11,8,7,18,15,4,9,3,2,1/E:(1,2)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3/rA:32OOOCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s4;s1s7;s7;s9;s8;s8;s10;s2s11s14;s12;s13;s3s16s17;s4;s5;s5;s6;s6;s10;s11;s12;s13;s14;s16;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.853859 0.000000 6.367664 10.891849 0.000000 1.493555 6.175987 5.754927 0.000000 2.487990 6.483258 6.486836 1.545947 0.000000 2.970038 5.775503 7.992218 2.534191 1.544047 0.000000 2.491414 4.253008 8.475115 2.876191 2.524156 1.522750 0.000000 2.416566 7.262837 4.240983 1.515118 2.561171 3.906615 4.317144 0.000000 1.409425 3.745921 7.740180 2.471058 2.831984 2.554827 1.420524 3.716768 0.000000 3.746697 3.693399 9.860869 4.287153 3.840544 2.572740 1.416299 5.725934 2.424394 0.000000 2.383141 2.470750 8.546953 3.736436 4.227500 3.864349 2.473513 4.794483 1.414403 2.812644 0.000000 3.633924 8.446025 3.750709 2.543347 3.504918 4.804855 5.408803 1.413751 4.906644 6.816770 5.988050 0.000000 2.865293 7.388123 3.697181 2.551258 3.295945 4.682120 4.906900 1.419222 4.145828 6.246405 5.011632 2.437226 0.000000 4.231460 2.404623 10.528766 5.136969 4.968278 3.875710 2.474146 6.496114 2.824945 1.407772 2.456082 7.649282 6.873604 0.000000 3.685753 1.407889 9.921489 4.901434 5.109461 4.368734 2.846268 6.090969 2.437307 2.429101 1.410500 7.279052 6.330419 1.415361 0.000000 4.787073 9.572445 2.478789 3.846858 4.709750 6.110864 6.716401 2.460254 6.132410 8.130712 7.126056 1.412599 2.823704 8.923154 8.467335 0.000000 4.222193 8.638459 2.402355 3.847776 4.553886 6.011669 6.311653 2.459740 5.531642 7.650530 6.313982 2.822799 1.407105 8.256930 7.653846 2.454890 0.000000 5.017062 9.652920 1.406536 4.350029 5.133799 6.618930 7.094513 2.835824 6.387614 8.488775 7.260138 2.441257 2.438490 9.185091 8.625946 1.415076 1.414879 0.000000 2.110652 6.390007 6.244772 1.110767 2.176774 2.728656 3.112148 2.163794 2.847062 4.432581 4.049814 2.651858 3.443224 5.298158 5.128726 4.056962 4.612247 4.852318 0.000000 2.717399 6.502990 6.337288 2.168444 1.106679 2.195867 2.878099 2.797526 3.054755 4.085417 4.314853 3.933362 3.029287 5.107355 5.186507 4.937185 4.246538 5.059053 3.083280 0.000000 3.436885 7.555743 6.315030 2.171693 1.105232 2.196849 3.482953 2.781338 3.895850 4.724950 5.302527 3.328690 3.640303 5.944339 6.170972 4.448644 4.688680 5.019809 2.535697 1.782914 0.000000 3.517027 6.260335 8.349055 2.876644 2.179257 1.109911 2.172277 4.255994 3.165758 3.019602 4.426029 4.883379 5.275452 4.318499 4.878825 6.246674 6.557267 6.967592 2.628088 3.096553 2.456172 0.000000 3.911304 6.228865 8.623451 3.493170 2.186994 1.106047 2.166297 4.731368 3.379085 2.756205 4.571002 5.631299 5.359881 4.125684 4.856923 6.863139 6.639452 7.295274 3.781274 2.481702 2.596376 1.773577 0.000000 4.647944 4.566697 10.534876 4.941882 4.223183 2.771587 2.167868 6.397394 3.418757 1.097212 3.909819 7.412798 6.980873 2.164172 3.421693 8.742323 8.372703 9.160916 5.025515 4.496591 4.937487 3.059642 2.588733 0.000000 2.557933 2.760965 8.208078 4.033501 4.808279 4.720171 3.452424 4.808814 2.165715 3.908684 1.096431 5.966106 4.864898 3.461179 2.198670 6.972037 6.040781 6.998838 4.376829 4.838673 5.859693 5.268312 5.494657 5.005849 0.000000 3.967438 8.625859 4.642430 2.751786 3.659674 4.735913 5.435043 2.178130 5.088854 6.797052 6.215946 1.096983 3.434879 7.691438 7.427810 2.169973 3.919694 3.431830 2.414510 4.345286 3.353393 4.562248 5.599560 7.315152 6.289217 0.000000 2.593912 6.657019 4.571094 2.751075 3.290292 4.503689 4.494163 2.174429 3.672944 5.725453 4.396038 3.427538 1.094846 6.237070 5.653996 3.918280 2.170319 3.431319 3.783894 2.767606 3.886835 5.274387 5.098778 6.504123 4.256150 4.337842 0.000000 5.323691 2.603430 11.612546 6.209923 5.958452 4.763426 3.469912 7.582678 3.917899 2.191925 3.438865 8.727533 7.947445 1.093083 2.171178 10.010234 9.326954 10.272176 6.335074 6.076781 6.895092 5.137182 4.857888 2.518186 4.358518 8.739817 7.280227 0.000000 5.736378 10.500532 2.746409 4.723141 5.557788 6.901748 7.587131 3.452371 7.057737 8.995066 8.062766 2.181209 3.921522 9.821568 9.393226 1.097843 3.451671 2.187136 4.745924 5.882426 5.162418 6.903646 7.652228 9.564213 7.908751 2.498187 5.016024 10.902025 0.000000 4.904091 8.972122 2.592849 4.737725 5.337582 6.763018 6.963695 3.459008 6.134256 8.235797 6.777608 3.916529 2.188480 8.749919 8.082973 3.436834 1.093980 2.166185 5.584346 4.849695 5.537757 7.412426 7.312057 8.979965 6.427375 5.013320 2.524561 9.791689 4.343200 0.000000 4.812712 0.989202 10.556178 6.231881 6.733332 6.224234 4.722606 7.162834 3.932064 4.411672 2.529418 8.328670 7.190339 3.245147 1.986588 9.368453 8.356534 9.375825 6.476520 6.721429 7.817212 6.730194 6.777101 5.369673 2.398875 8.573555 6.463619 3.574830 10.296129 8.635544 0.000000 6.946817 11.562531 0.989318 6.211766 6.967929 8.455786 9.021010 4.715724 8.331567 10.426439 9.184999 3.942233 4.420888 11.142096 10.565771 2.542089 3.244543 1.987294 6.557874 6.939407 6.685356 8.700023 9.110300 11.069685 8.863896 4.662281 5.377992 12.232054 2.387286 3.565217 11.237433 0.000000 1.1370015 0.1774867 0.1612317 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= 201 201 201 201 201 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8138 LenP2D= 26814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.89D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 200 200 201 201 201 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -804.310984905302 -804.414802090551 -0.103817185249 -804.595898881478 -0.181096790926 -804.604815408286 -0.008916526808 -804.612304544240 -0.007489135954 -804.612953878951 -0.000649334712 -804.612964707637 -0.000010828686 -804.612972460429 -0.000007752792 -804.612898947539 0.000073512890 -804.612899192929 -0.000000245391 -804.612899286620 -0.000000093691 -804.612899427841 -0.000000141221 -804.612899437749 -0.000000009908 -804.612899438250 -0.000000000500 -804.612899438360 -0.000000000110 -804.612899438377 -0.000000000017 -804.612899438 16 8.018891836879e+02 -4.331292515591e+03 1.497942117250e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953594. IVT= 151318 IEndB= 151318 NGot= 2818572288 MDV= 2582183255 LenX= 2582183255 LenY= 2582139550 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.96125070e-01 5.22225961e-01 6.86747145e-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 8 8 8 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 -0.008644444 -0.020502046 -0.004953538 0.029962612 -0.012828453 -0.000708778 -0.023433028 -0.009902847 -0.019927717 -0.028866398 0.015777130 0.000333192 0.006120503 0.004977284 -0.001112782 -0.001227325 0.002764907 -0.000436557 0.001470365 0.015465656 0.000775874 0.023840007 0.003905227 0.008521687 0.016453429 -0.004721944 -0.004049213 0.000475556 -0.007167021 -0.000214671 -0.005204593 -0.006034110 0.000990029 -0.002746078 0.000577954 0.005495524 -0.004637997 -0.003042283 -0.007646670 0.019589703 0.010732090 -0.001364446 -0.016260778 0.011696405 -0.000364814 0.002221066 0.003901408 0.011763630 0.000363537 -0.003234051 -0.016338296 0.012959104 0.004354944 0.005228388 0.001241568 0.004275384 0.007277995 -0.004105358 -0.004106391 -0.004486046 -0.006208350 0.000891247 0.002263635 -0.000499357 0.006846619 0.005577281 0.003865236 0.005223550 -0.002108717 0.000976032 0.005805747 -0.000868285 -0.005260788 -0.005296897 0.000828407 0.003714999 0.001326790 0.005169932 0.004682116 -0.000245144 -0.003213152 0.005675441 -0.002303721 -0.000069189 -0.006295885 -0.000471192 0.005743061 -0.004570197 -0.002013284 -0.003767581 -0.003389948 -0.015575085 0.001185772 -0.012260749 -0.001077875 0.010476046 0.029962612 0.009079469 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -804.628692763378 -804.628753866095 -0.000061102717 -804.628753347861 0.000000518234 -804.628724928863 0.000028418997 -804.628725056305 -0.000000127441 -804.628725264047 -0.000000207742 -804.628725437821 -0.000000173774 -804.628725442720 -0.000000004899 -804.628725443056 -0.000000000336 -804.628725443137 -0.000000000081 -804.628725443103 0.000000000034 -804.628725443 11 8.006814451698e+02 -4.292090601641e+03 1.479169173777e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953594. IVT= 151318 IEndB= 151318 NGot= 2818572288 MDV= 2582183255 LenX= 2582183255 LenY= 2582139550 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= 21736 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 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 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57.397253 57.397665 57.383070 57.384188 105.845683 105.845889 105.840679 8.006814451698D+02 PT1976S Sat Sep 2 03:52:31 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 O O O 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 -0.245041 -0.413756 -0.409064 -0.207450 -0.489493 -0.557487 0.373293 0.574098 0.201418 -0.388692 -0.613195 -0.478923 -0.358527 -0.400657 0.343553 -0.429456 -0.378805 0.313087 0.226344 0.234935 0.240708 0.223432 0.234367 0.240652 0.243046 0.240249 0.248861 0.250160 0.221112 0.252332 0.354269 0.354633 0.00000 -9.96377 -9.95950 -9.91535 -9.91473 -9.91375 -9.90879 -9.90701 -9.90668 -9.90599 -9.90594 -9.90348 -9.89995 -9.89413 -0.97366 -0.96449 -0.96102 -0.78520 -0.77216 -0.73780 -0.70192 -0.68422 -0.67018 -0.66101 -0.60815 -0.57476 -0.56891 -0.55794 -0.54153 -0.50797 -0.49798 -0.49130 -0.45513 -0.44455 -0.43431 -0.41744 -0.40986 -0.39742 -0.39167 -0.38440 -0.37835 -0.37428 -0.36399 -0.35898 -0.35271 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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 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 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 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 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 1.13236 0.85930 0.94370 0.92776 0.98779 1.14067 1.29288 0.20425 0.34849 0.45341 1.13231 0.85944 0.94859 0.89947 1.15886 0.97722 1.31714 0.40842 0.20247 0.53424 1.13231 0.85944 0.94885 0.89903 0.98788 1.28050 1.18497 0.23302 0.50254 0.40356 1.17445 0.81392 0.74112 0.63716 0.83093 0.78218 0.93368 0.04343 0.04039 0.18735 1.17428 0.81421 0.72387 0.62886 0.87991 0.88158 0.90654 0.11133 0.15997 0.18076 1.17424 0.81418 0.72077 0.65849 0.86518 0.89044 0.92463 0.11313 0.15910 0.22058 1.17429 0.81407 0.74537 0.36997 0.91185 0.88232 0.82249 -0.17394 -0.17211 0.23772 1.17434 0.81395 0.75156 0.41052 0.89275 0.82538 0.88647 -0.16120 0.09962 -0.20412 1.17443 0.81385 0.76930 0.36232 0.76781 0.95574 0.81401 -0.01482 -0.02284 0.18256 1.17439 0.81405 0.75018 0.56773 0.91479 0.93517 0.76257 0.04275 0.17752 0.24862 1.17424 0.81412 0.73675 0.56313 0.89870 0.92295 0.84174 0.09259 0.23603 0.28861 1.17439 0.81404 0.75095 0.55894 0.91063 0.80241 0.89834 0.09125 0.24493 0.19780 1.17439 0.81400 0.75276 0.55364 0.92973 0.79359 0.88647 0.11382 0.18522 0.15334 1.17431 0.81416 0.74571 0.54081 0.93929 0.89169 0.80724 0.16596 0.05003 0.25784 1.17448 0.81404 0.77582 0.31736 0.87802 0.83857 0.80668 -0.04237 -0.07702 0.19580 1.17432 0.81415 0.74328 0.53380 0.92251 0.83036 0.88220 0.15844 0.21927 0.10500 1.17434 0.81411 0.74907 0.54469 0.90716 0.82415 0.89768 0.03355 0.23442 0.16983 1.17448 0.81405 0.77649 0.32336 0.77642 0.82597 0.91913 -0.02353 0.14169 -0.00868 0.51643 0.26009 0.51107 0.25205 0.51217 0.26128 0.51117 0.27285 0.51221 0.25504 0.51618 0.25178 0.50915 0.24473 0.51596 0.25196 0.51330 0.23064 0.51152 0.23867 0.51343 0.26728 0.51118 0.23841 0.48526 0.16120 0.48502 0.16144 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 O O O 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 -0.290604 -0.438151 -0.432099 -0.184598 -0.461307 -0.540746 0.387973 0.510723 0.197637 -0.387769 -0.568853 -0.443683 -0.356941 -0.387025 0.318620 -0.383331 -0.348986 0.280621 0.223479 0.236875 0.226557 0.215980 0.232750 0.232032 0.246125 0.232082 0.256053 0.249809 0.219292 0.250411 0.353537 0.353539 0.00000 -9.57132175e-01 6.99318165e-01 6.43850797e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4328 1.7775 1.6365 3.4287 -104.8338 -95.0649 -103.9453 -2.7649 -10.1727 2.4864 -3.5525 6.2164 -2.6640 -2.7649 -10.1727 2.4864 -171.1679 -30.1964 5.2433 46.7202 33.7547 69.8418 -18.9802 0.1296 -1.2770 -4.4709 -6609.1942 -890.6081 -351.8562 90.0837 -370.0857 -136.4957 -66.7523 59.8716 -50.5253 -1319.9664 -1275.4310 -232.8857 -57.9422 12.6048 -3.4919 0 -804.6287254 5.412E-9 2.102E-5 -2.6411764,4.6217613,-1.9805849,-2.0556137,-7.5631841,1.8485992 C01 [X(C15H14O3)] -0.9571322 0.6993182 0.6438508 @ -0.000074803 0.000011270 -0.000005002 0.000030694 -0.000037794 -0.000005960 -0.000039223 -0.000001035 -0.000011150 0.000026662 -0.000059058 0.000009271 0.000009469 0.000033027 -0.000009643 -0.000005389 -0.000023855 -0.000005733 -0.000046337 -0.000023689 0.000000435 -0.000035473 0.000032484 0.000022777 0.000089342 0.000040855 0.000011407 0.000025780 0.000000365 0.000000253 -0.000000430 -0.000031130 0.000000947 0.000009437 0.000006103 -0.000010160 0.000001301 -0.000018291 -0.000011131 -0.000009318 -0.000008004 0.000002670 -0.000040254 0.000037759 0.000001476 -0.000016867 -0.000005924 -0.000002779 -0.000009446 0.000008285 -0.000006577 0.000053424 0.000016252 0.000016337 0.000016416 0.000003969 -0.000001552 0.000002875 -0.000002315 0.000002719 0.000008551 0.000001463 -0.000004075 0.000007514 0.000004088 -0.000004435 0.000004994 -0.000001747 -0.000004464 0.000002289 -0.000010814 -0.000000753 -0.000005804 0.000005306 0.000003316 0.000006686 0.000004280 -0.000001175 -0.000008991 0.000005258 0.000004823 0.000001016 -0.000012890 0.000000863 0.000005684 0.000009685 -0.000002333 -0.000008844 0.000005191 0.000002782 -0.000008993 -0.000000280 0.000006108 0.000008037 0.000011183 0.000000737 228.1586999999999 AuxInfo=1/0/N:12,13,10,6,16,17,14,5,11,8,7,18,15,4,9,3,2,1/E:(1,2)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3/rA:32OOOCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s4;s1s7;s7;s9;s8;s8;s10;s2s11s14;s12;s13;s3s16s17;s4;s5;s5;s6;s6;s10;s11;s12;s13;s14;s16;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000158280 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:12,13,10,6,16,17,14,5,11,8,7,18,15,4,9,3,2,1/E:(1,2)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3/rA:32OOOCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s4;s1s7;s7;s9;s8;s8;s10;s2s11s14;s12;s13;s3s16s17;s4;s5;s5;s6;s6;s10;s11;s12;s13;s14;s16;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16132.inp" -scrdir="/scratch/" chk=000158280-Freq.chk nprocshared=8 mem=21GB #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 000158280 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 16 16 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000195 0.000053 0.075193 0.026084 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.942156e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1207.6112784331 208 488 208 64 64 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 32 32 32 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 0 228.1586999999999 AuxInfo=1/0/N:12,13,10,6,16,17,14,5,11,8,7,18,15,4,9,3,2,1/E:(1,2)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3/rA:32OOOCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s4;s1s7;s7;s9;s8;s8;s10;s2s11s14;s12;s13;s3s16s17;s4;s5;s5;s6;s6;s10;s11;s12;s13;s14;s16;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.853859 0.000000 6.367664 10.891849 0.000000 1.493554 6.175987 5.754927 0.000000 2.487990 6.483258 6.486836 1.545947 0.000000 2.970037 5.775502 7.992217 2.534190 1.544047 0.000000 2.491414 4.253008 8.475115 2.876191 2.524157 1.522750 0.000000 2.416565 7.262837 4.240984 1.515118 2.561171 3.906614 4.317144 0.000000 1.409425 3.745921 7.740180 2.471058 2.831984 2.554826 1.420524 3.716767 0.000000 3.746697 3.693399 9.860869 4.287153 3.840544 2.572740 1.416299 5.725933 2.424394 0.000000 2.383141 2.470750 8.546953 3.736436 4.227500 3.864349 2.473513 4.794483 1.414404 2.812645 0.000000 3.633924 8.446025 3.750709 2.543348 3.504918 4.804855 5.408803 1.413752 4.906644 6.816770 5.988050 0.000000 2.865292 7.388123 3.697181 2.551258 3.295945 4.682120 4.906900 1.419222 4.145827 6.246405 5.011632 2.437226 0.000000 4.231460 2.404624 10.528765 5.136969 4.968278 3.875710 2.474145 6.496113 2.824945 1.407772 2.456082 7.649282 6.873604 0.000000 3.685753 1.407889 9.921489 4.901433 5.109461 4.368734 2.846268 6.090968 2.437307 2.429101 1.410500 7.279052 6.330419 1.415361 0.000000 4.787073 9.572444 2.478789 3.846858 4.709750 6.110864 6.716401 2.460255 6.132410 8.130711 7.126056 1.412599 2.823703 8.923153 8.467334 0.000000 4.222193 8.638459 2.402355 3.847777 4.553886 6.011669 6.311653 2.459741 5.531641 7.650530 6.313982 2.822799 1.407105 8.256930 7.653846 2.454890 0.000000 5.017061 9.652919 1.406536 4.350029 5.133799 6.618929 7.094513 2.835824 6.387613 8.488775 7.260137 2.441257 2.438489 9.185091 8.625945 1.415076 1.414879 0.000000 2.110651 6.390007 6.244772 1.110766 2.176774 2.728656 3.112148 2.163793 2.847063 4.432581 4.049814 2.651858 3.443224 5.298158 5.128726 4.056961 4.612247 4.852317 0.000000 2.717398 6.502990 6.337288 2.168444 1.106679 2.195866 2.878099 2.797525 3.054755 4.085416 4.314853 3.933362 3.029287 5.107355 5.186506 4.937184 4.246538 5.059053 3.083279 0.000000 3.436884 7.555742 6.315031 2.171693 1.105232 2.196848 3.482953 2.781338 3.895849 4.724949 5.302527 3.328690 3.640302 5.944339 6.170971 4.448644 4.688680 5.019808 2.535696 1.782914 0.000000 3.517027 6.260335 8.349055 2.876644 2.179257 1.109911 2.172277 4.255993 3.165758 3.019602 4.426029 4.883379 5.275452 4.318499 4.878824 6.246674 6.557268 6.967592 2.628089 3.096553 2.456172 0.000000 3.911303 6.228865 8.623451 3.493169 2.186994 1.106047 2.166298 4.731367 3.379085 2.756205 4.571003 5.631298 5.359881 4.125684 4.856923 6.863138 6.639452 7.295273 3.781274 2.481702 2.596376 1.773577 0.000000 4.647944 4.566697 10.534875 4.941882 4.223183 2.771587 2.167867 6.397393 3.418756 1.097211 3.909819 7.412798 6.980873 2.164172 3.421693 8.742322 8.372703 9.160915 5.025515 4.496591 4.937487 3.059641 2.588733 0.000000 2.557934 2.760964 8.208078 4.033501 4.808279 4.720171 3.452424 4.808814 2.165716 3.908684 1.096431 5.966106 4.864898 3.461179 2.198670 6.972037 6.040781 6.998838 4.376830 4.838673 5.859693 5.268312 5.494657 5.005848 0.000000 3.967438 8.625860 4.642430 2.751787 3.659675 4.735914 5.435044 2.178131 5.088854 6.797052 6.215947 1.096983 3.434879 7.691438 7.427811 2.169973 3.919694 3.431830 2.414510 4.345286 3.353393 4.562249 5.599560 7.315152 6.289217 0.000000 2.593912 6.657019 4.571093 2.751076 3.290292 4.503688 4.494164 2.174429 3.672944 5.725453 4.396039 3.427538 1.094846 6.237070 5.653996 3.918279 2.170319 3.431319 3.783894 2.767606 3.886835 5.274388 5.098778 6.504123 4.256150 4.337842 0.000000 5.323691 2.603430 11.612546 6.209922 5.958452 4.763426 3.469912 7.582677 3.917899 2.191925 3.438865 8.727533 7.947445 1.093083 2.171177 10.010233 9.326954 10.272175 6.335074 6.076781 6.895091 5.137181 4.857888 2.518186 4.358518 8.739817 7.280226 0.000000 5.736377 10.500532 2.746409 4.723142 5.557788 6.901748 7.587131 3.452371 7.057737 8.995066 8.062766 2.181209 3.921522 9.821568 9.393226 1.097844 3.451671 2.187136 4.745924 5.882426 5.162418 6.903646 7.652228 9.564213 7.908752 2.498186 5.016024 10.902025 0.000000 4.904091 8.972121 2.592850 4.737725 5.337582 6.763017 6.963695 3.459008 6.134255 8.235796 6.777608 3.916529 2.188480 8.749918 8.082972 3.436833 1.093979 2.166185 5.584345 4.849695 5.537757 7.412426 7.312056 8.979964 6.427374 5.013320 2.524561 9.791688 4.343200 0.000000 4.812713 0.989201 10.556178 6.231881 6.733333 6.224234 4.722606 7.162834 3.932064 4.411672 2.529418 8.328671 7.190340 3.245147 1.986588 9.368453 8.356535 9.375825 6.476521 6.721430 7.817212 6.730194 6.777102 5.369672 2.398875 8.573556 6.463619 3.574830 10.296130 8.635544 0.000000 6.946817 11.562531 0.989318 6.211767 6.967929 8.455786 9.021010 4.715724 8.331567 10.426439 9.184999 3.942233 4.420888 11.142096 10.565771 2.542089 3.244543 1.987295 6.557874 6.939407 6.685356 8.700023 9.110300 11.069684 8.863896 4.662281 5.377992 12.232053 2.387287 3.565217 11.237433 0.000000 C15H14O3 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 0 228.1586999999999 AuxInfo=1/0/N:12,13,10,6,16,17,14,5,11,8,7,18,15,4,9,3,2,1/E:(1,2)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3/rA:32OOOCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s4;s1s7;s7;s9;s8;s8;s10;s2s11s14;s12;s13;s3s16s17;s4;s5;s5;s6;s6;s10;s11;s12;s13;s14;s16;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1370013 0.1774868 0.1612317 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= 9316 NPrTT= 48006 LenC2= 8138 LenP2D= 26814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.89D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 200 200 200 200 200 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -804.349193776832 -804.437079310481 -0.087885533648 -804.608486284845 -0.171406974364 -804.619053170438 -0.010566885593 -804.627716324776 -0.008663154339 -804.628597089949 -0.000880765172 -804.628617469755 -0.000020379806 -804.628627365176 -0.000009895421 -804.628735306236 -0.000107941059 -804.628735285524 0.000000020712 -804.628735538694 -0.000000253170 -804.628735600720 -0.000000062027 -804.628735610598 -0.000000009878 -804.628735610974 -0.000000000376 -804.628735611007 -0.000000000034 -804.628735611057 -0.000000000049 -804.628735611 16 8.006814775254e+02 -4.292090846975e+03 1.479169355406e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953938. IVT= 151662 IEndB= 151662 NGot= 2818572288 MDV= 2582182911 LenX= 2582182911 LenY= 2582139206 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 2818571756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811824. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.31D-15 1.01D-09 XBig12= 4.60D+02 9.90D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.31D-15 1.01D-09 XBig12= 1.27D+02 1.86D+00. 96 vectors produced by pass 2 Test12= 9.31D-15 1.01D-09 XBig12= 5.18D-01 7.06D-02. 96 vectors produced by pass 3 Test12= 9.31D-15 1.01D-09 XBig12= 3.27D-04 1.15D-03. 70 vectors produced by pass 4 Test12= 9.31D-15 1.01D-09 XBig12= 4.41D-08 1.56D-05. 9 vectors produced by pass 5 Test12= 9.31D-15 1.01D-09 XBig12= 4.47D-12 1.99D-07. 3 vectors produced by pass 6 Test12= 9.31D-15 1.01D-09 XBig12= 1.61D-15 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 466 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.487 -0.549 156.092 -8.449 9.161 106.265 428.302 4.000 307.575 -20.354 32.266 198.023 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1545.400S Sat Sep 2 03:56:03 2017 -18.79634 -18.78726 -18.78432 -9.97239 -9.96480 -9.96377 -9.95950 -9.91535 -9.91472 -9.91375 -9.90878 -9.90701 -9.90667 -9.90599 -9.90595 -9.90348 -9.89995 -9.89413 -0.97366 -0.96449 -0.96102 -0.78519 -0.77216 -0.73780 -0.70192 -0.68422 -0.67018 -0.66101 -0.60815 -0.57475 -0.56891 -0.55794 -0.54153 -0.50797 -0.49798 -0.49130 -0.45513 -0.44455 -0.43431 -0.41743 -0.40985 -0.39742 -0.39167 -0.38440 -0.37835 -0.37428 -0.36399 -0.35898 -0.35271 -0.33905 -0.33004 -0.32774 -0.32283 -0.30975 -0.30248 -0.29746 -0.29280 -0.28649 -0.26770 -0.25558 -0.23229 -0.20206 -0.19778 -0.18070 -0.04378 -0.03427 -0.03108 -0.01471 0.02861 0.03676 0.05826 0.07960 0.08773 0.09674 0.10164 0.10390 0.11352 0.11391 0.13701 0.14186 0.14649 0.15010 0.15422 0.16011 0.16576 0.17685 0.18057 0.18658 0.19098 0.19536 0.20281 0.21451 0.22079 0.23534 0.24401 0.24978 0.25979 0.27389 0.28165 0.28949 0.29687 0.30187 0.30491 0.31381 0.31772 0.33250 0.33691 0.34314 0.34466 0.35359 0.35682 0.36603 0.37151 0.37530 0.37661 0.38215 0.39060 0.39301 0.40428 0.40776 0.40981 0.41730 0.42075 0.42805 0.43056 0.43210 0.43874 0.45142 0.46398 0.48064 0.48787 0.50424 0.50678 0.51430 0.52334 0.53438 0.57174 0.58095 0.60358 0.61515 0.62156 0.62971 0.64639 0.65300 0.67533 0.69069 0.69968 0.70400 0.70928 0.72628 0.73844 0.74272 0.75677 0.78079 0.84387 0.86546 0.87333 0.87877 0.89604 0.90916 0.93446 0.95089 0.95301 0.95616 0.97061 0.98163 0.98861 1.02854 1.03560 1.04121 1.05063 1.07366 1.08054 1.10516 1.14324 1.15384 1.17139 1.18616 1.19831 1.22048 1.24162 1.30935 1.35494 1.37281 1.42059 1.45985 1.49027 1.71233 1.71708 1.84203 22.27458 22.33937 22.50529 22.52804 22.56701 22.57538 22.59060 22.61927 22.65546 22.66349 22.69139 22.70204 22.71016 22.77605 22.78975 41.51460 41.51996 41.59043 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 O O O 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 -0.290599 -0.438154 -0.432125 -0.184582 -0.461317 -0.540633 0.387772 0.510606 0.197692 -0.387740 -0.568746 -0.443661 -0.356870 -0.387046 0.318674 -0.383408 -0.348993 0.280692 0.223473 0.236870 0.226573 0.215953 0.232720 0.232028 0.246079 0.232086 0.256043 0.249803 0.219311 0.250425 0.353539 0.353536 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O C C C C C C C C C C C C C C C -0.290599 -0.084615 -0.078589 0.038891 0.002125 -0.091960 0.387772 0.510606 0.197692 -0.155713 -0.322667 -0.211575 -0.100827 -0.137243 0.318674 -0.164097 -0.098568 0.280692 0.00000 -9.69692889e-01 8.03866068e-01 4.82824926e-01 2.54487051e+02 -5.49186762e-01 1.56092027e+02 -8.44874709e+00 9.16143989e+00 1.06265171e+02 -3.8430 0.0002 0.0004 0.0006 3.0777 7.4474 23.8236 40.2947 53.4563 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.6000 40.1554 53.4548 112.4182 134.8765 176.5074 216.3514 226.6886 250.9885 283.6171 322.2450 350.0685 354.8759 376.8208 391.6720 408.7553 418.4039 439.2903 446.7649 486.2656 515.3533 549.1310 557.9033 609.0267 622.1540 635.1052 696.2915 718.7884 725.3470 738.0459 779.3897 803.0702 803.7144 824.6518 837.0098 840.4256 856.7204 905.1844 925.1010 940.0664 942.8891 967.0171 988.1709 1004.5610 1039.6666 1066.7475 1099.1274 1103.5799 1128.0586 1142.9992 1157.3102 1171.2386 1178.1528 1193.5802 1203.1273 1219.6481 1248.8087 1256.6798 1284.5963 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