Gaussian 09 GINC-KIMIK2025 CBGUSER 000290076 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 276.15689999999984 0 1 AuxInfo=1/0/N:19,18,21,20,13,15,9,10,12,7,8,14,11,17,16,6,5,2,1,4,3/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:39OOOOO1O1C3C3C3C3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s7;s1s10;s8;s7;s2s11;s13s14;s3s5s8;s4s6s12;s1;s2;s3;s4;s9;s10;s12;s12;s13;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25370.inp" -scrdir="/scratch/" chk=000290076.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 000290076 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 16 16 16 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 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 10 10 11 12 12 12 13 13 14 15 18 18 18 19 19 19 20 20 20 21 21 21 11 18 14 19 16 20 17 21 16 17 9 10 13 9 12 16 22 11 23 14 17 24 25 15 26 15 27 28 29 30 31 32 33 34 35 36 37 38 39 1.3886 1.4549 1.3878 1.4556 1.3785 1.454 1.3789 1.4526 1.2104 1.207 1.4724 1.402 1.4052 1.3444 1.4961 1.4903 1.1026 1.3984 1.0981 1.4139 1.5075 1.1164 1.1199 1.3953 1.0897 1.4008 1.0898 1.0954 1.0932 1.0957 1.0962 1.0934 1.095 1.0948 1.095 1.0946 1.0944 1.0949 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 14 16 17 9 9 10 9 9 12 7 7 8 7 7 11 1 1 10 8 8 8 17 17 24 7 7 15 2 2 11 13 13 14 3 3 5 4 4 6 1 1 1 28 28 29 2 2 2 31 31 32 3 3 3 34 34 35 4 4 4 37 37 38 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 18 19 20 21 10 13 13 12 16 16 8 22 22 11 23 23 10 14 14 17 24 25 24 25 25 15 26 26 11 15 15 14 27 27 5 8 8 6 12 12 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 113.9438 114.1166 116.2375 116.8016 120.3791 119.1628 120.4487 124.7666 117.7806 117.4504 125.2251 114.4854 120.2883 119.2979 121.1118 119.5889 116.8219 122.7715 120.2492 111.7582 110.8987 110.6363 108.477 109.6885 105.1524 120.3269 120.0276 119.645 123.2185 116.5596 120.0648 119.5983 121.2189 119.1822 121.4078 110.6345 127.9524 121.8575 107.8003 130.311 102.094 109.1095 110.8381 111.2341 111.7425 111.4341 110.8997 109.0033 102.1563 111.2574 111.7566 111.3989 109.3878 102.3948 109.742 112.0692 110.7091 112.2031 108.7948 110.2584 102.6932 110.712 111.9543 112.1094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 11 11 11 19 19 14 14 14 20 20 16 16 16 21 21 17 17 17 10 10 13 13 9 9 13 13 9 9 10 10 12 12 16 16 9 9 9 16 16 16 9 9 12 12 7 7 23 23 1 1 10 10 8 8 24 24 25 25 7 7 26 26 2 2 11 11 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 11 11 18 18 18 14 14 19 19 19 16 16 20 20 20 17 17 21 21 21 9 9 9 9 10 10 10 10 13 13 13 13 9 9 9 9 12 12 12 12 12 12 16 16 16 16 11 11 11 11 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 15 15 10 14 28 29 30 11 15 31 32 33 5 8 34 35 36 6 12 37 38 39 8 22 8 22 11 23 11 23 15 26 15 26 7 22 7 22 17 24 25 17 24 25 3 5 3 5 1 14 1 14 2 15 2 15 4 6 4 6 4 6 14 27 14 27 13 27 13 27 118.5353 -66.0198 173.4522 -68.7573 54.3141 -63.6266 120.9355 53.4292 -69.3887 172.6466 -1.4565 179.3179 -62.9591 178.018 58.6813 1.5519 179.7142 71.9453 -49.6446 -169.2732 -65.2937 115.0862 115.8183 -63.8018 -178.1892 1.3862 0.6843 -179.7402 178.0874 -1.6394 -0.7998 179.4735 -0.343 179.2567 -179.7712 -0.1715 92.7324 -28.4434 -144.7247 -87.8377 150.9865 34.7053 178.3592 -0.8026 -1.1115 179.7267 175.8753 0.3089 -3.7067 -179.2732 8.2236 -176.4918 -176.4826 -1.1979 150.6713 -31.3756 -86.7592 91.1939 27.5886 -154.4584 -0.0929 -179.8099 179.6349 -0.0821 176.673 -3.6042 1.0826 -179.1946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 234 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11276 LenP2D= 35493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.68D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00439 0.00702 0.00888 0.00915 0.00920 0.00976 0.00982 0.01474 0.01763 0.01860 0.01903 0.01972 0.01979 0.02040 0.02057 0.02080 0.02106 0.02113 0.02136 0.02178 0.02407 0.03728 0.03987 0.04404 0.05096 0.06104 0.06308 0.09934 0.10054 0.10089 0.10160 0.10183 0.10602 0.10622 0.10635 0.10696 0.13805 0.15274 0.15812 0.15967 0.15994 0.15996 0.16000 0.16000 0.16001 0.16004 0.16017 0.16029 0.16084 0.16110 0.16227 0.16242 0.16991 0.22073 0.22591 0.22968 0.23332 0.23511 0.23781 0.24450 0.24659 0.24978 0.24990 0.25008 0.25135 0.25223 0.25411 0.25864 0.27563 0.31312 0.31454 0.31711 0.32169 0.32396 0.33091 0.33375 0.33430 0.34008 0.34153 0.34181 0.34213 0.34248 0.34259 0.34261 0.34279 0.34293 0.34315 0.34404 0.34432 0.34644 0.34840 0.34948 0.37633 0.37803 0.38629 0.39303 0.40802 0.42372 0.43495 0.45165 0.45520 0.45887 0.47240 0.47714 0.48698 0.49245 0.50635 0.58257 0.83787 0.99730 RFO step: Lambda=-1.46297457D-08. 1 2 0.00061346 0.00000016 0.00000011 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 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 2.67607 2.80014 2.66455 2.80547 2.65417 2.79602 2.63553 2.80474 2.37695 2.36651 2.77753 2.69255 2.69635 2.59713 2.86868 2.82035 2.08001 2.66041 2.06762 2.69659 2.88477 2.09140 2.08084 2.65748 2.07115 2.67081 2.06820 2.07962 2.09110 2.08871 2.08663 2.09011 2.07931 2.08449 2.07697 2.08478 2.08395 2.08446 2.07647 1.99499 2.01243 2.01310 2.01488 2.15704 2.06186 2.06397 2.19948 2.02307 2.05929 2.26317 2.01567 2.00406 2.10878 2.11268 2.05931 2.06093 2.12278 2.09826 1.99075 1.91000 1.92606 1.87117 1.87925 1.88296 2.11216 2.08204 2.08899 2.14061 2.06104 2.08120 2.10120 2.12036 2.06136 2.13103 1.93909 2.21301 2.14567 1.92998 2.20683 1.83952 1.92136 1.93916 1.91799 1.92946 1.91523 1.93934 1.91482 1.83720 1.91711 1.93474 1.91929 1.92417 1.82921 1.92537 1.94168 1.90189 1.94098 1.92059 1.92615 1.82843 1.90415 1.94120 1.94257 2.03855 -1.15596 3.10943 -1.10631 1.01899 -1.06639 2.10268 0.97463 -1.14873 3.07010 -0.01023 3.12144 -1.03825 -3.12926 1.06312 0.00793 3.11148 1.07453 -1.02784 -3.12049 -0.56254 2.60667 2.60675 -0.50723 -3.13819 -0.07274 -0.02432 3.04113 3.12860 -0.01384 0.01320 -3.12924 -0.10234 3.01179 3.09640 -0.07266 1.77629 -0.31945 -2.38892 -1.42352 2.76393 0.69446 -3.10357 0.02752 0.09036 -3.06174 3.12821 0.03876 0.06048 -3.02896 0.04052 -3.12885 3.12808 -0.04130 2.47663 -0.70465 -1.68916 1.41274 0.33293 -2.84836 -0.01665 -3.13304 3.12579 0.00940 -3.13783 -0.02060 0.03028 -3.13568 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00006 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 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0.00003 -0.00003 -0.00001 0.00007 0.00010 2.67606 2.80014 2.66455 2.80548 2.65418 2.79600 2.63551 2.80472 2.37695 2.36658 2.77753 2.69255 2.69633 2.59714 2.86868 2.82031 2.08001 2.66039 2.06763 2.69661 2.88474 2.09141 2.08085 2.65749 2.07115 2.67078 2.06820 2.07962 2.09109 2.08871 2.08661 2.09011 2.07931 2.08449 2.07696 2.08478 2.08395 2.08446 2.07647 1.99496 2.01244 2.01312 2.01490 2.15703 2.06185 2.06399 2.19950 2.02308 2.05926 2.26319 2.01566 2.00404 2.10877 2.11267 2.05933 2.06099 2.12272 2.09826 1.99075 1.90999 1.92604 1.87117 1.87922 1.88301 2.11216 2.08204 2.08899 2.14059 2.06107 2.08121 2.10119 2.12033 2.06139 2.13101 1.93909 2.21303 2.14565 1.93001 2.20681 1.83955 1.92134 1.93916 1.91797 1.92943 1.91526 1.93934 1.91481 1.83720 1.91711 1.93476 1.91928 1.92417 1.82920 1.92537 1.94168 1.90189 1.94098 1.92059 1.92614 1.82843 1.90413 1.94122 1.94258 2.03842 -1.15606 3.10914 -1.10662 1.01872 -1.06672 2.10245 0.97501 -1.14835 3.07049 -0.01027 3.12150 -1.03829 -3.12931 1.06308 0.00802 3.11154 1.07416 -1.02820 -3.12084 -0.56275 2.60658 2.60644 -0.50743 -3.13827 -0.07288 -0.02430 3.04109 3.12874 -0.01385 0.01324 -3.12935 -0.10237 3.01164 3.09644 -0.07274 1.77654 -0.31919 -2.38872 -1.42333 2.76412 0.69459 -3.10358 0.02762 0.09041 -3.06158 3.12820 0.03872 0.06054 -3.02894 0.04058 -3.12890 3.12818 -0.04130 2.47606 -0.70524 -1.68973 1.41214 0.33241 -2.84890 -0.01674 -3.13316 3.12585 0.00943 -3.13786 -0.02060 0.03035 -3.13558 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000007 0.003720 0.000613 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.317518e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 10 10 11 12 12 12 13 13 14 15 18 18 18 19 19 19 20 20 20 21 21 21 11 18 14 19 16 20 17 21 16 17 9 10 13 9 12 16 22 11 23 14 17 24 25 15 26 15 27 28 29 30 31 32 33 34 35 36 37 38 39 1.4161 1.4818 1.41 1.4846 1.4045 1.4796 1.3947 1.4842 1.2578 1.2523 1.4698 1.4248 1.4268 1.3743 1.518 1.4925 1.1007 1.4078 1.0941 1.427 1.5266 1.1067 1.1011 1.4063 1.096 1.4133 1.0944 1.1005 1.1066 1.1053 1.1042 1.106 1.1003 1.1031 1.0991 1.1032 1.1028 1.103 1.0988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 14 16 17 9 9 10 9 9 12 7 7 8 7 7 11 1 1 10 8 8 8 17 17 24 7 7 15 2 2 11 13 13 14 3 3 5 4 4 6 1 1 1 28 28 29 2 2 2 31 31 32 3 3 3 34 34 35 4 4 4 37 37 38 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 18 19 20 21 10 13 13 12 16 16 8 22 22 11 23 23 10 14 14 17 24 25 24 25 25 15 26 26 11 15 15 14 27 27 5 8 8 6 12 12 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 114.3043 115.304 115.3421 115.444 123.589 118.1356 118.257 126.021 115.9133 117.9886 129.6698 115.4894 114.8241 120.8242 121.0479 117.9895 118.0825 121.6263 120.2214 114.0615 109.4348 110.3552 107.2101 107.6731 107.8854 121.0179 119.2918 119.6903 122.6482 118.0892 119.2442 120.3898 121.4877 118.1073 122.0993 111.1016 126.7963 122.9379 110.5797 126.442 105.3969 110.0858 111.1058 109.8928 110.55 109.7345 111.116 109.7111 105.2639 109.842 110.8527 109.9671 110.2468 104.8057 110.3155 111.2498 108.9703 111.2098 110.0415 110.36 104.7614 109.1 111.2225 111.3011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 11 11 11 19 19 14 14 14 20 20 16 16 16 21 21 17 17 17 10 10 13 13 9 9 13 13 9 9 10 10 12 12 16 16 9 9 9 16 16 16 9 9 12 12 7 7 23 23 1 1 10 10 8 8 24 24 25 25 7 7 26 26 2 2 11 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 11 11 18 18 18 14 14 19 19 19 16 16 20 20 20 17 17 21 21 21 9 9 9 9 10 10 10 10 13 13 13 13 9 9 9 9 12 12 12 12 12 12 16 16 16 16 11 11 11 11 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 15 10 14 28 29 30 11 15 31 32 33 5 8 34 35 36 6 12 37 38 39 8 22 8 22 11 23 11 23 15 26 15 26 7 22 7 22 17 24 25 17 24 25 3 5 3 5 1 14 1 14 2 15 2 15 4 6 4 6 4 6 14 27 14 27 13 27 13 116.8005 -66.2317 178.157 -63.3871 58.3837 -61.0996 120.4747 55.8422 -65.8172 175.9038 -0.586 178.8451 -59.4872 -179.2933 60.9125 0.4545 178.2747 61.5663 -58.891 -178.7907 -32.2309 149.3512 149.3559 -29.062 -179.805 -4.1676 -1.3936 174.2438 179.2556 -0.7929 0.7563 -179.2922 -5.8639 172.5626 177.4105 -4.163 101.7738 -18.3029 -136.8752 -81.5615 158.3618 39.7895 -177.8217 1.5765 5.1772 -175.4247 179.233 2.221 3.4654 -173.5466 2.3218 -179.27 179.2256 -2.3662 141.9005 -40.3737 -96.7818 80.944 19.0753 -163.1989 -0.954 -179.5101 179.0947 0.5385 -179.7844 -1.1802 1.7348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.15689999999984 AuxInfo=1/0/N:19,18,21,20,13,15,9,10,12,7,8,14,11,17,16,6,5,2,1,4,3/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:39OOOOO1O1C3C3C3C3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s7;s1s10;s8;s7;s2s11;s13s14;s3s5s8;s4s6s12;s1;s2;s3;s4;s9;s10;s12;s12;s13;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.930634 0.000000 7.584894 8.839725 0.000000 5.823216 7.627698 3.721535 0.000000 7.509528 8.519865 2.259322 5.389486 0.000000 4.403885 6.614981 3.928553 2.261659 4.670881 0.000000 3.660946 4.181901 4.861528 4.948253 4.342328 3.733676 0.000000 5.484734 6.540399 2.359954 3.606077 2.430031 2.945547 2.501785 0.000000 4.866292 5.653545 3.594552 4.625368 2.871009 3.486586 1.472440 1.344369 0.000000 2.374073 3.727430 5.454310 4.648554 5.206400 3.153974 1.401950 3.209596 2.494282 0.000000 1.388635 2.464790 6.785647 5.558894 6.565059 4.223671 2.416546 4.534300 3.769814 1.398395 0.000000 5.273631 6.467794 2.666182 2.333430 3.709468 2.466474 3.046908 1.496098 2.517831 3.345933 4.489073 0.000000 4.184488 3.656058 5.811605 6.045704 5.160928 5.078077 1.405200 3.533514 2.481764 2.436542 2.798414 4.036796 0.000000 2.460290 1.387819 7.504659 6.571100 7.135287 5.459337 2.796726 5.182636 4.268575 2.438599 1.413917 5.224574 2.416583 0.000000 3.725643 2.372069 7.078620 6.775730 6.530924 5.808634 2.429309 4.773741 3.767304 2.820257 2.438408 5.030682 1.395318 1.400785 0.000000 6.857886 7.970200 1.378520 4.229363 1.210423 3.760473 3.833988 1.490326 2.428180 4.587404 5.951094 2.552460 4.767810 6.597218 6.094039 0.000000 4.936925 6.759906 3.257900 1.378927 4.430229 1.206970 3.719403 2.486546 3.359803 3.453585 4.536236 1.507490 4.933094 5.588274 5.748658 3.329827 0.000000 1.454919 3.089065 8.263388 5.953891 8.502177 5.003218 4.628681 6.284717 5.853707 3.423952 2.384320 5.753905 5.010486 3.070590 4.376810 7.710961 5.361794 0.000000 3.055509 1.455568 9.747463 8.509750 9.261385 7.218423 5.011257 7.424465 6.445888 4.371237 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2.134233 4.805539 6.831626 5.247009 4.248955 3.773706 2.319081 0.000000 6.056879 7.709131 2.440984 2.396624 3.951132 3.305135 4.122772 2.163288 3.364035 4.262087 5.478449 1.101135 5.305926 6.423128 6.330232 2.734841 2.136231 6.539651 8.573770 3.808782 3.873591 4.169022 3.818503 1.784899 0.000000 5.333652 4.589191 6.107287 7.263295 4.750875 6.077368 2.183429 3.967598 2.677929 3.441667 3.918297 4.955366 1.096005 3.436803 2.169260 4.803373 6.023602 6.124278 5.601377 7.177881 8.442029 2.465133 4.362169 4.637976 5.633554 0.000000 4.634561 2.607867 8.253064 8.580736 7.163367 7.272394 3.465562 5.919687 4.670851 3.920670 3.432552 6.504917 2.187058 2.157033 1.094445 7.042220 7.372483 5.143268 3.708880 9.466902 9.618668 4.783800 5.011092 5.841481 7.283885 2.520876 0.000000 2.067032 3.938273 9.072798 6.854728 9.483357 6.029049 5.625350 7.136690 6.810119 4.311439 3.329134 6.434884 6.069248 4.067655 5.421926 8.599993 6.275863 1.100488 3.928015 10.535485 7.164370 7.749466 4.310594 5.535392 7.200077 7.150579 6.137089 0.000000 2.132214 3.799854 7.873842 5.909585 8.337691 5.421263 4.587953 5.938004 5.691010 3.447828 2.742322 5.169271 5.066813 3.522011 4.625276 7.415779 5.344401 1.106561 4.419266 9.353056 6.544876 6.676174 3.560130 4.146655 5.816070 6.084250 5.409919 1.806727 0.000000 2.144024 2.460020 9.098117 7.482868 9.168055 6.597310 4.993068 6.931394 6.347773 3.967971 2.719960 6.478123 5.039434 2.850540 4.137257 8.420000 6.721868 1.105296 2.939354 10.566301 8.096723 7.173617 4.413699 5.476039 7.238283 6.056167 4.666470 1.812926 1.808903 0.000000 2.363708 2.145781 9.534353 8.288174 9.188867 6.699029 5.061179 7.288191 6.443025 4.110096 2.823347 7.233655 4.985858 2.717898 3.991595 8.663854 7.255658 2.893023 1.104195 10.914327 8.723983 7.045825 4.589422 6.479353 8.218840 5.975448 4.428612 3.146655 3.930098 2.658572 0.000000 3.723052 2.129545 9.900559 9.272894 9.123181 7.510059 5.127366 7.580475 6.488175 4.626626 3.513807 7.870985 4.636734 2.770332 3.522137 8.835048 8.085025 4.410606 1.106040 11.193488 9.838361 6.827035 5.346359 7.202578 8.876756 5.416657 3.604489 4.874384 5.317866 3.976371 1.808770 0.000000 3.880280 2.067564 10.875003 9.836946 10.339042 8.351328 6.104909 8.537674 7.556000 5.412150 4.056190 8.570845 5.631561 3.331805 4.344833 9.909173 8.799889 3.937266 1.100324 12.251637 10.384508 8.043956 6.092141 7.734371 9.499087 6.475084 4.344041 4.247438 4.899086 3.195711 1.815196 1.806987 0.000000 9.257400 10.691574 2.129682 5.190327 2.693971 5.191559 6.468165 4.093231 5.050836 7.092719 8.498610 4.724615 7.482761 9.287486 8.825743 2.722533 4.851031 10.228322 11.307906 1.103065 5.895871 4.926807 6.655857 5.800185 4.560410 7.348295 9.653850 10.851192 9.798440 10.916079 11.001985 11.196289 12.377936 0.000000 9.503092 11.145448 2.056280 4.531943 3.787433 5.347145 7.013689 4.444819 5.677415 7.478822 8.865043 4.541970 8.120181 9.760730 9.413924 3.318896 4.662256 10.266618 11.859655 1.099083 5.270623 5.820821 6.944137 5.602383 3.998666 8.083145 10.292385 10.847194 9.671173 11.011999 11.493495 11.910823 12.887983 1.817564 0.000000 9.568318 10.757666 2.130659 5.531585 2.706863 5.957001 6.524189 4.113032 5.089769 7.310979 8.693292 4.698121 7.389693 9.355601 8.760653 2.734045 5.291282 10.364750 11.583197 1.103217 6.537872 4.949140 7.029019 5.668350 4.231728 7.125756 9.511395 11.091596 9.802141 10.963018 11.381832 11.551344 12.607505 1.795837 1.817256 0.000000 7.013830 9.601038 4.483093 2.130921 6.259286 2.731424 6.616727 4.999094 6.050948 6.085487 7.126281 4.143735 8.043503 8.470694 8.858687 5.218709 2.734039 7.728215 9.860682 5.238387 1.102781 6.801175 5.042878 4.796619 4.303716 8.626200 9.944188 7.843788 7.313434 8.756669 9.099751 10.100572 10.807894 5.366909 4.929977 6.276395 0.000000 5.851295 8.621799 5.436643 2.135128 7.084564 2.693917 6.316790 5.268899 6.135474 5.462269 6.239744 4.118974 7.703145 7.648388 8.275721 5.940086 2.719669 6.356213 8.840758 6.488586 1.103050 7.068676 4.393661 4.358797 4.423114 8.459899 9.367152 6.335544 5.930520 7.431380 8.004564 9.237298 9.695028 6.748393 6.274561 7.431786 1.796918 0.000000 7.353927 9.987766 5.153670 2.059454 7.210074 3.793793 7.275264 5.686622 6.819993 6.658434 7.580539 4.460027 8.669013 8.933852 9.399936 6.038114 3.313054 7.736068 10.374761 5.961053 1.098821 7.690972 5.656791 4.902836 4.315085 9.291507 10.477988 7.799380 7.126424 8.773361 9.607575 10.786880 11.233641 6.377344 5.465327 6.877769 1.816816 1.817891 0.000000 0.4915937 0.1566844 0.1241096 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= 239 239 239 239 239 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11150 LenP2D= 34857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.92D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 239 239 239 239 239 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1032.02293343510 -1031.96116567129 0.061767763807 -1032.25090365304 -0.289737981750 -1032.24440226982 0.006501383221 -1032.36524118527 -0.120838915451 -1032.39002189517 -0.024780709895 -1032.39062403568 -0.000602140514 -1032.39085191673 -0.000227881047 -1032.39087311196 -0.000021195234 -1032.39092520439 -0.000052092431 -1032.39092417828 0.000001026111 -1032.39092574652 -0.000001568242 -1032.39092575068 -0.000000004161 -1032.39092579093 -0.000000040249 -1032.39092579531 -0.000000004379 -1032.39092579552 -0.000000000206 -1032.39092579554 -0.000000000026 -1032.39092579557 -0.000000000022 -1032.39092580 18 1.028850950214e+03 -5.796233400185e+03 2.044836165614e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.13793543e-01 -1.01004415e+00 7.04801064e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 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 1 1 1 1 -0.003222187 -0.000029272 -0.009807950 -0.004052261 -0.004200637 0.008423000 -0.002521967 -0.017919862 0.009290540 0.006972116 0.000432348 0.017128831 0.013555650 0.059694993 -0.034942069 -0.025256182 0.003889530 -0.063506655 0.010220827 0.000668666 -0.000540427 0.015524136 -0.000635394 0.001242557 -0.012579311 0.016790302 -0.006515802 0.001482506 -0.004117948 -0.003672024 0.005296924 0.007185130 -0.003950468 -0.000507381 0.004205780 0.019883763 0.000917712 0.009375185 0.002445354 0.005572528 0.001805506 0.007591842 0.000798996 0.002124508 0.003249335 -0.021705592 -0.040114368 0.024231477 0.023207995 -0.003988168 0.056398472 -0.005729827 -0.005316136 -0.008691529 -0.009222425 -0.004378551 0.004613780 0.002798598 -0.005159454 0.002976762 0.000974363 -0.005459824 0.003597816 0.006141473 -0.001606211 0.002588617 -0.002386310 0.002229934 0.001085859 0.001619735 -0.000163837 -0.006618171 -0.008091411 -0.001325671 -0.010388219 0.002555628 0.003044205 0.001072449 -0.002818597 0.000489203 0.001737237 -0.003874211 -0.007908099 0.003908149 0.003642660 -0.006136674 0.005632542 -0.003855018 -0.001184989 0.005386797 -0.001037085 -0.001779696 -0.005547842 -0.002816561 0.006418388 -0.005480569 -0.007598329 0.000395179 -0.005963254 0.004340338 0.001561103 -0.004720240 0.007089232 0.000234951 -0.000610171 0.004482096 0.004691041 0.000384790 0.002631101 -0.003666427 -0.005673411 -0.003457558 -0.003526706 -0.003914906 0.000907600 -0.006618030 -0.002326263 0.063506655 0.013062621 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1032.41333090102 -1032.41336335095 -0.000032449934 -1032.41356067781 -0.000197326856 -1032.41356003817 0.000000639636 -1032.41356106386 -0.000001025687 -1032.41356112107 -0.000000057204 -1032.41356117540 -0.000000054331 -1032.41356117676 -0.000000001366 -1032.41356117697 -0.000000000202 -1032.41356117701 -0.000000000047 -1032.41356117702 -0.000000000005 -1032.41356118 11 1.027615508881e+03 -5.725397984115e+03 2.010207482556e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809468 -18.804290 -18.788886 -18.785069 -18.761744 -18.752086 -10.030887 -10.022411 -9.969458 -9.966509 -9.951002 -9.947827 -9.944993 -9.944504 -9.930910 -9.926643 -9.922088 -9.920000 -9.915237 -9.914372 -9.911519 -1.009957 -1.001714 -0.969993 -0.949502 -0.931626 -0.922879 -0.789362 -0.754346 -0.705210 -0.690057 -0.680006 -0.657308 -0.640595 -0.633341 -0.618366 -0.573329 -0.556748 -0.525808 -0.514077 -0.489275 -0.468986 -0.461223 -0.452335 -0.447271 -0.435189 -0.432278 -0.417804 -0.415722 -0.415241 -0.407058 -0.404298 -0.398529 -0.394028 -0.385703 -0.382895 -0.380493 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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 O O O 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 H H H H -0.302463 -0.295539 -0.285800 -0.260894 -0.256660 -0.238754 0.458732 0.289053 -0.392673 -0.507874 0.199450 -0.643376 -0.403555 0.190939 -0.351572 0.139092 0.269708 -0.530394 -0.530801 -0.503095 -0.507109 0.262181 0.307247 0.263903 0.275694 0.243463 0.253198 0.232855 0.222112 0.250925 0.259704 0.226594 0.231004 0.243261 0.231279 0.240983 0.244493 0.241244 0.233444 0.00000 -3.37088308e-01 -1.09933114e+00 5.25891731e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8568 -2.7942 1.3367 3.2138 -96.9731 -112.9523 -127.3090 -7.9563 2.8855 0.2751 15.4383 -0.5408 -14.8975 -7.9563 2.8855 0.2751 42.0694 -55.0915 -1.9567 -11.8904 -47.7648 -36.9443 7.0895 4.6279 -4.5648 28.9431 -6519.2463 -2212.1644 -421.0620 331.4661 242.3315 80.2923 -49.9795 77.2919 -170.8835 -1681.4449 -1366.9999 -489.6711 -60.4238 -34.0721 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AuxInfo=1/0/N:19,18,21,20,13,15,9,10,12,7,8,14,11,17,16,6,5,2,1,4,3/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:39OOOOO1O1C3C3C3C3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s7;s1s10;s8;s7;s2s11;s13s14;s3s5s8;s4s6s12;s1;s2;s3;s4;s9;s10;s12;s12;s13;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000290076 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H18O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.15689999999984 0 1 AuxInfo=1/0/N:19,18,21,20,13,15,9,10,12,7,8,14,11,17,16,6,5,2,1,4,3/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:39OOOOO1O1C3C3C3C3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s7;s1s10;s8;s7;s2s11;s13s14;s3s5s8;s4s6s12;s1;s2;s3;s4;s9;s10;s12;s12;s13;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11607.inp" -scrdir="/scratch/" chk=000290076-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 000290076 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 16 16 16 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 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 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 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| 0.000165 0.000036 0.139730 0.027572 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.390847e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1655.1614233650 246 576 246 78 78 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.15689999999984 AuxInfo=1/0/N:19,18,21,20,13,15,9,10,12,7,8,14,11,17,16,6,5,2,1,4,3/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:39OOOOO1O1C3C3C3C3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s7;s1s10;s8;s7;s2s11;s13s14;s3s5s8;s4s6s12;s1;s2;s3;s4;s9;s10;s12;s12;s13;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.930687 0.000000 7.606486 9.107481 0.000000 6.016013 8.382457 3.555009 0.000000 7.694096 8.548040 2.330747 5.419441 0.000000 4.707215 7.042552 3.865430 2.326509 4.823673 0.000000 3.739090 4.265890 4.958597 5.308421 4.312887 4.001552 0.000000 5.492116 6.736791 2.389457 3.663550 2.461387 3.026053 2.574521 0.000000 4.972554 5.733265 3.638096 4.796737 2.855825 3.677677 1.469805 1.374344 0.000000 2.421643 3.763773 5.477492 4.865054 5.310017 3.444688 1.424838 3.199119 2.551016 0.000000 1.416115 2.489042 6.869959 5.944091 6.651715 4.565342 2.463300 4.582492 3.831318 1.407830 0.000000 5.121107 6.832538 2.713344 2.402540 3.775525 2.483903 3.209061 1.518040 2.578199 3.245593 4.519317 0.000000 4.237713 3.716632 6.079812 6.691688 5.053020 5.415999 1.426849 3.756720 2.484779 2.447661 2.822292 4.505501 0.000000 2.482120 1.410018 7.716640 7.213412 7.147677 5.849102 2.856594 5.338797 4.324939 2.457765 1.426974 5.523005 2.446638 0.000000 3.758740 2.421213 7.360792 7.516981 6.447068 6.190151 2.466068 4.989681 3.787894 2.826556 2.450365 5.499082 1.406280 1.413329 0.000000 6.938341 8.112385 1.404527 4.194147 1.257827 3.821582 3.860916 1.492463 2.430848 4.629336 6.019249 2.580384 4.863345 6.703719 6.201527 0.000000 5.088385 7.303975 3.164905 1.394663 4.526945 1.252304 4.025293 2.554305 3.536316 3.641419 4.834478 1.526553 5.437922 6.067391 6.302413 3.348301 0.000000 1.481771 3.139318 8.413326 6.534697 8.683603 5.681377 4.699264 6.360037 5.941114 3.479692 2.434816 5.764528 5.057741 3.110291 4.412046 7.845798 5.833181 0.000000 3.074490 1.484589 9.848777 8.919338 9.292679 7.345465 5.098106 7.518932 6.530584 4.404685 3.099522 7.610736 4.711506 2.445729 3.521032 8.871017 7.826420 3.477409 0.000000 9.044006 10.484333 1.479587 4.702831 2.719846 5.100712 6.267500 3.752500 4.862881 6.882608 8.284751 4.189289 7.294131 9.081880 8.630378 2.437383 4.504938 9.885831 11.209973 0.000000 6.520876 9.150691 4.644826 1.484204 6.504571 2.728625 6.385241 4.908203 5.960248 5.749167 6.705993 3.777178 7.797946 8.068994 8.531073 5.351654 2.434458 7.059473 9.486989 5.583608 0.000000 5.836730 6.241789 3.896039 5.691472 2.408599 4.522075 2.182722 2.090583 1.100693 3.447824 4.612018 3.519428 2.688870 4.868714 4.073879 2.513665 4.451353 6.858131 7.019616 4.871513 6.829515 0.000000 2.604245 4.633789 5.042729 3.956124 5.256086 2.434617 2.198953 3.026391 2.818024 1.094138 2.150566 2.758099 3.450077 3.433468 3.917710 4.415691 2.748871 3.678091 5.092869 6.459316 4.714923 3.807602 0.000000 4.323794 5.974833 3.774873 2.940041 4.571483 2.923398 2.833656 2.155760 2.717054 2.646742 3.742336 1.106723 4.038826 4.733670 4.834837 3.474784 2.134233 4.805539 6.831626 5.247009 4.248954 3.773706 2.319081 0.000000 6.056879 7.709131 2.440984 2.396624 3.951132 3.305134 4.122772 2.163288 3.364035 4.262086 5.478449 1.101134 5.305926 6.423128 6.330232 2.734842 2.136231 6.539651 8.573770 3.808782 3.873589 4.169022 3.818502 1.784899 0.000000 5.333652 4.589191 6.107287 7.263295 4.750875 6.077368 2.183429 3.967599 2.677929 3.441667 3.918296 4.955366 1.096005 3.436802 2.169259 4.803374 6.023602 6.124278 5.601377 7.177881 8.442029 2.465133 4.362169 4.637976 5.633554 0.000000 4.634561 2.607867 8.253064 8.580736 7.163368 7.272395 3.465562 5.919687 4.670851 3.920671 3.432552 6.504917 2.187059 2.157033 1.094446 7.042221 7.372484 5.143268 3.708880 9.466903 9.618669 4.783801 5.011093 5.841482 7.283885 2.520876 0.000000 2.067033 3.938272 9.072798 6.854728 9.483357 6.029049 5.625351 7.136690 6.810119 4.311439 3.329134 6.434885 6.069248 4.067655 5.421926 8.599994 6.275864 1.100488 3.928014 10.535485 7.164371 7.749467 4.310594 5.535392 7.200077 7.150579 6.137089 0.000000 2.132214 3.799854 7.873842 5.909584 8.337691 5.421262 4.587953 5.938004 5.691009 3.447828 2.742322 5.169271 5.066813 3.522011 4.625276 7.415779 5.344400 1.106561 4.419266 9.353055 6.544876 6.676174 3.560130 4.146655 5.816070 6.084250 5.409919 1.806727 0.000000 2.144023 2.460019 9.098117 7.482867 9.168055 6.597309 4.993067 6.931393 6.347772 3.967970 2.719959 6.478123 5.039434 2.850540 4.137257 8.420000 6.721868 1.105296 2.939354 10.566300 8.096722 7.173617 4.413698 5.476039 7.238282 6.056166 4.666470 1.812926 1.808903 0.000000 2.363707 2.145781 9.534353 8.288174 9.188867 6.699028 5.061179 7.288191 6.443024 4.110096 2.823347 7.233655 4.985858 2.717898 3.991595 8.663854 7.255658 2.893023 1.104194 10.914327 8.723984 7.045826 4.589422 6.479353 8.218840 5.975447 4.428612 3.146655 3.930098 2.658572 0.000000 3.723051 2.129544 9.900560 9.272894 9.123181 7.510059 5.127366 7.580475 6.488175 4.626626 3.513807 7.870986 4.636735 2.770332 3.522137 8.835049 8.085026 4.410606 1.106040 11.193489 9.838362 6.827035 5.346359 7.202579 8.876756 5.416656 3.604489 4.874383 5.317866 3.976371 1.808770 0.000000 3.880280 2.067563 10.875003 9.836946 10.339042 8.351328 6.104909 8.537674 7.555999 5.412151 4.056190 8.570846 5.631562 3.331805 4.344833 9.909174 8.799889 3.937267 1.100324 12.251637 10.384508 8.043957 6.092142 7.734372 9.499087 6.475083 4.344041 4.247438 4.899086 3.195711 1.815196 1.806986 0.000000 9.257401 10.691575 2.129683 5.190327 2.693972 5.191560 6.468166 4.093231 5.050837 7.092719 8.498610 4.724615 7.482761 9.287486 8.825743 2.722533 4.851032 10.228322 11.307907 1.103066 5.895871 4.926807 6.655858 5.800186 4.560411 7.348296 9.653851 10.851193 9.798440 10.916079 11.001985 11.196290 12.377936 0.000000 9.503092 11.145448 2.056279 4.531942 3.787434 5.347145 7.013689 4.444819 5.677415 7.478821 8.865043 4.541969 8.120181 9.760730 9.413924 3.318895 4.662256 10.266618 11.859655 1.099083 5.270622 5.820821 6.944137 5.602383 3.998666 8.083146 10.292386 10.847194 9.671173 11.011998 11.493495 11.910823 12.887983 1.817565 0.000000 9.568318 10.757666 2.130658 5.531585 2.706863 5.957002 6.524189 4.113032 5.089769 7.310978 8.693292 4.698120 7.389692 9.355600 8.760652 2.734045 5.291282 10.364749 11.583197 1.103217 6.537871 4.949140 7.029019 5.668349 4.231728 7.125756 9.511395 11.091596 9.802140 10.963017 11.381831 11.551344 12.607505 1.795837 1.817256 0.000000 7.013830 9.601038 4.483093 2.130921 6.259287 2.731424 6.616727 4.999094 6.050949 6.085487 7.126282 4.143735 8.043503 8.470694 8.858687 5.218708 2.734039 7.728215 9.860681 5.238386 1.102781 6.801176 5.042878 4.796619 4.303716 8.626200 9.944188 7.843788 7.313434 8.756669 9.099751 10.100572 10.807894 5.366910 4.929977 6.276395 0.000000 5.851295 8.621799 5.436643 2.135128 7.084564 2.693916 6.316790 5.268899 6.135474 5.462269 6.239744 4.118974 7.703145 7.648388 8.275720 5.940086 2.719669 6.356213 8.840758 6.488586 1.103050 7.068677 4.393661 4.358796 4.423114 8.459899 9.367153 6.335545 5.930520 7.431379 8.004564 9.237298 9.695028 6.748393 6.274560 7.431786 1.796918 0.000000 7.353928 9.987766 5.153671 2.059454 7.210074 3.793793 7.275264 5.686622 6.819994 6.658434 7.580539 4.460027 8.669013 8.933853 9.399935 6.038114 3.313054 7.736068 10.374761 5.961053 1.098821 7.690973 5.656791 4.902835 4.315084 9.291507 10.477988 7.799380 7.126424 8.773361 9.607575 10.786881 11.233641 6.377344 5.465327 6.877769 1.816817 1.817891 0.000000 C15H18O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.15689999999984 AuxInfo=1/0/N:19,18,21,20,13,15,9,10,12,7,8,14,11,17,16,6,5,2,1,4,3/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:39OOOOO1O1C3C3C3C3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s7;s1s10;s8;s7;s2s11;s13s14;s3s5s8;s4s6s12;s1;s2;s3;s4;s9;s10;s12;s12;s13;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4915937 0.1566844 0.1241096 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= 13203 NPrTT= 67656 LenC2= 11150 LenP2D= 34857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.92D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 238 238 238 238 239 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1032.04968180872 -1031.88989621460 0.159785594126 -1032.24190370453 -0.352007489935 -1032.28285594189 -0.040952237357 -1032.40575198871 -0.122896046817 -1032.41259953249 -0.006847543785 -1032.41316290587 -0.000563373377 -1032.41342623171 -0.000263325839 -1032.41345073716 -0.000024505457 -1032.41345550433 -0.000004767168 -1032.41349563927 -0.000040134935 -1032.41349579289 -0.000000153623 -1032.41349586535 -0.000000072460 -1032.41349596464 -0.000000099287 -1032.41349597456 -0.000000009924 -1032.41349597502 -0.000000000465 -1032.41349597516 -0.000000000132 -1032.41349597515 0.000000000006 -1032.41349597515 0.000000000000 -1032.41349598 19 1.027615846787e+03 -5.725398574238e+03 2.010207808110e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255795. IVT= 203536 IEndB= 203536 NGot= 939524096 MDV= 477802790 LenX= 477802790 LenY= 477741833 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= 30381 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469063850. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 8.22D+02 2.37D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 2.22D+02 3.10D+00. 117 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 7.60D-01 5.51D-02. 117 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 3.70D-04 1.15D-03. 82 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 3.95D-08 1.49D-05. 8 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 3.01D-12 1.81D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 1.07D-15 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 561 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.538 -1.621 193.980 -4.243 -2.351 111.429 544.221 5.961 356.501 -12.383 -7.078 203.830 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3279.100S 2018-04-12T19:00:10.000+02:00 -18.80946 -18.80428 -18.78888 -18.78507 -18.76173 -18.75208 -10.03088 -10.02240 -9.96945 -9.96650 -9.95100 -9.94783 -9.94500 -9.94450 -9.93091 -9.92664 -9.92209 -9.92000 -9.91523 -9.91437 -9.91151 -1.00995 -1.00171 -0.96999 -0.94950 -0.93162 -0.92287 -0.78936 -0.75435 -0.70521 -0.69006 -0.68001 -0.65730 -0.64059 -0.63334 -0.61837 -0.57333 -0.55675 -0.52581 -0.51408 -0.48927 -0.46898 -0.46122 -0.45233 -0.44727 -0.43519 -0.43228 -0.41780 -0.41572 -0.41524 -0.40706 -0.40430 -0.39853 -0.39403 -0.38570 -0.38289 -0.38049 -0.37378 -0.36979 -0.35209 -0.35097 -0.34321 -0.33407 -0.32625 -0.32021 -0.30648 -0.30399 -0.30075 -0.29849 -0.26739 -0.25899 -0.25349 -0.24506 -0.23216 -0.22849 -0.22410 -0.21410 -0.19977 -0.09465 -0.04707 -0.04311 -0.02782 0.02072 0.03453 0.03921 0.05077 0.05149 0.08214 0.09193 0.09328 0.10184 0.10714 0.11956 0.12693 0.12982 0.13727 0.14788 0.15164 0.15393 0.15731 0.15874 0.16440 0.16769 0.17335 0.17352 0.17537 0.17579 0.18566 0.18784 0.18977 0.20047 0.20576 0.21116 0.22187 0.22398 0.22809 0.23314 0.23616 0.24695 0.25228 0.25490 0.26170 0.26615 0.27327 0.27594 0.28499 0.29131 0.29220 0.30041 0.30806 0.30955 0.31213 0.32485 0.33635 0.34677 0.34836 0.35881 0.36592 0.36835 0.37840 0.38408 0.39545 0.40008 0.40587 0.41805 0.41966 0.42573 0.43418 0.44500 0.46009 0.47324 0.47589 0.48684 0.49674 0.50519 0.51306 0.52181 0.53162 0.54606 0.56541 0.57418 0.58337 0.59744 0.60845 0.62035 0.64418 0.66560 0.68073 0.69642 0.72850 0.73769 0.74212 0.75790 0.77038 0.78353 0.79218 0.81512 0.81816 0.82092 0.83368 0.83707 0.84501 0.85404 0.86458 0.87020 0.88298 0.91039 0.91729 0.92733 0.94648 0.96916 0.97250 0.98654 0.99015 1.01195 1.01937 1.03582 1.04382 1.05370 1.06724 1.07874 1.08551 1.09151 1.11265 1.12135 1.12274 1.13051 1.14336 1.15418 1.17268 1.17867 1.18945 1.19607 1.21101 1.22459 1.36832 1.38940 1.46761 1.47959 1.65263 1.65984 1.72003 1.74057 1.75220 1.77066 22.27644 22.42111 22.45154 22.50066 22.50728 22.51031 22.53027 22.53459 22.56863 22.60865 22.64177 22.65532 22.70982 22.75709 22.78969 41.49565 41.51634 41.54421 41.54822 41.56000 41.57360 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O 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 H H H H -0.302494 -0.295551 -0.285845 -0.260925 -0.256687 -0.238820 0.458657 0.289072 -0.392624 -0.508046 0.199638 -0.643485 -0.403457 0.190877 -0.351503 0.139217 0.269856 -0.530425 -0.530814 -0.503106 -0.507164 0.262219 0.307268 0.263912 0.275705 0.243412 0.253188 0.232868 0.222117 0.250929 0.259706 0.226596 0.231001 0.243255 0.231282 0.240971 0.244507 0.241241 0.233454 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 20 21 O O O O O O C C C C C C C C C C C C C C C -0.302494 -0.295551 -0.285845 -0.260925 -0.256687 -0.238820 0.458657 0.289072 -0.130405 -0.200778 0.199638 -0.103869 -0.160045 0.190877 -0.098316 0.139217 0.269856 0.175490 0.186488 0.212402 0.212038 0.00000 -2.21519669e-01 1.05042333e+00 -6.68518222e-01 3.16538433e+02 -1.62081162e+00 1.93980136e+02 -4.24259715e+00 -2.35124755e+00 1.11429105e+02 -7.9339 -0.0007 -0.0003 0.0004 2.5596 7.0907 18.4450 24.2275 36.5710 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3590 24.1130 36.5378 43.5340 49.5058 66.5343 86.8472 96.6896 99.1365 103.8190 114.9144 138.8197 148.7994 153.7139 160.0982 169.4076 189.2373 195.0916 229.7581 245.0403 253.3387 295.0443 312.2473 335.0435 348.1025 391.4559 393.0289 421.5480 461.1923 491.6825 528.2861 529.2286 557.4111 585.9614 627.1294 673.1163 681.5764 706.4642 727.2369 746.3514 757.0248 802.3008 837.7120 848.3692 887.8479 921.4951 929.7443 938.6974 946.5907 954.2009 964.1208 982.5957 990.3997 1066.9797 1096.4668 1112.6123 1113.5725 1114.9769 1116.0693 1131.2222 1145.3566 1147.5694 1148.4568 1154.6244 1159.9908 1180.2208 1208.6603 1235.5825 1256.5471 1289.6396 1317.8746 1353.1853 1382.5970 1404.2698 1420.5578 1422.6114 1424.7547 1441.2276 1445.8838 1451.3461 1451.9932 1457.8631 1459.8304 1463.6730 1464.2043 1477.3592 1484.4769 1489.5320 1554.4676 1598.0931 1608.8249 1639.4292 1645.7108 2971.0764 2976.9465 3002.4891 3004.8455 3005.9555 3066.1880 3075.0027 3092.4924 3094.5428 3103.3142 3107.1793 3121.9744 3125.8907 3135.6238 3146.4671 3150.4578 3163.1123 3167.0182 5.3387 4.5579 4.6064 5.5098 4.1291 4.8282 3.9642 1.6788 1.0908 1.9104 2.8237 3.6580 2.5292 2.5119 1.5497 1.2359 3.0064 4.0358 4.8298 6.1842 4.8202 4.2655 4.3407 4.4803 4.6221 3.0113 5.2205 5.2961 4.4992 3.4982 6.1884 6.5276 3.6881 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