Gaussian 09 GINC-KIMIK2101 CBGUSER 000145988 EM64L-G09RevD.01 21-Jul-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 284.1788999999998 0 1 AuxInfo=1/0/N:22,19,15,20,17,13,14,7,12,11,18,16,9,10,6,8,21,2,4,5,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.1,20.1/rA:36OO1OOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s6;s8;s1s9;s7;s9;s10;s11;s11;s3s12;s13s16;s14;s15;s18s19;s4s5s18;s3;s6;s7;s7;s12;s13;s14;s15;s17;s19;s20;s22;s22;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9436.inp" -scrdir="/scratch/" chk=000145988.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 000145988 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 4 4 5 6 6 6 7 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 22 22 22 6 10 8 16 22 21 36 21 7 8 23 11 24 25 9 10 12 13 14 15 16 26 17 27 18 28 19 29 17 30 20 21 20 31 32 33 34 35 1.45 1.3706 1.2152 1.3624 1.4262 1.3627 0.981 1.2285 1.5156 1.5094 1.0967 1.5082 1.0979 1.0984 1.4376 1.3797 1.3796 1.3811 1.3866 1.3865 1.3956 1.0823 1.3991 1.0845 1.3949 1.087 1.3949 1.0863 1.4074 1.0874 1.3949 1.4544 1.3947 1.0862 1.0863 1.095 1.0954 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 16 21 1 1 1 7 7 8 6 6 6 11 11 24 2 2 6 8 8 10 1 1 9 7 7 14 9 9 16 10 10 17 11 11 18 11 11 19 3 3 12 13 13 16 14 14 20 15 15 20 18 18 19 4 4 5 3 3 3 33 33 34 1 3 4 6 6 6 6 6 6 7 7 7 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 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 10 22 36 7 8 23 8 23 23 11 24 25 24 25 25 6 9 9 10 12 12 9 13 13 14 15 15 16 26 26 17 27 27 18 28 28 19 29 29 12 17 17 16 30 30 20 21 21 20 31 31 19 32 32 5 18 18 33 34 35 34 35 35 106.292 117.0284 111.8091 109.4762 105.6521 107.9493 111.9637 113.0682 108.3928 112.028 110.6398 110.7282 108.4911 109.1666 105.5551 127.8126 125.1928 106.9945 105.7843 131.0368 123.1778 115.1853 124.3378 120.4749 119.4177 119.378 121.2042 116.9203 118.2754 124.8043 117.9747 121.3953 120.6299 119.3884 120.107 120.5046 119.4013 121.1612 119.4374 119.7509 119.6097 120.6393 120.8128 119.3493 119.8378 120.0037 120.0195 119.9768 119.9982 119.96 120.0418 120.0043 122.5242 117.4715 121.6809 111.9541 126.365 107.1891 111.5599 111.5722 106.9652 106.9649 112.2364 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 10 10 10 6 6 22 22 16 16 16 36 36 1 1 1 8 8 8 23 23 23 1 1 7 7 23 23 6 6 24 24 25 25 2 2 6 6 8 8 12 12 8 8 10 10 1 1 9 9 7 7 15 15 7 7 14 14 9 9 26 26 10 10 27 27 11 11 28 28 11 11 29 29 3 3 12 12 14 14 21 21 14 14 20 20 15 15 31 31 1 1 1 1 1 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 6 6 6 10 10 16 16 22 22 22 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 7 8 23 9 13 12 17 33 34 35 5 18 11 24 25 11 24 25 11 24 25 2 9 2 9 2 9 14 15 14 15 14 15 10 12 10 12 1 13 1 13 16 26 16 26 17 27 17 27 18 28 18 28 19 29 19 29 3 17 3 17 16 30 16 30 20 21 20 21 20 31 20 31 13 30 13 30 19 32 19 32 4 5 4 5 18 32 18 32 -123.6608 -2.9247 112.8738 2.0295 -178.4701 -0.1141 179.9949 -179.9225 63.2929 -63.1316 -0.007 -179.9945 -79.7774 159.0245 42.3492 163.4026 42.2045 -74.4707 40.6137 -80.5843 162.7404 -176.9756 2.901 -57.8748 122.0018 67.5291 -112.5943 90.0061 -89.9434 -147.5648 32.4858 -33.0079 147.0426 178.1411 -1.48 -1.7396 178.6393 -0.1424 -179.6638 179.5162 -0.0052 179.6803 -0.2948 0.1159 -179.8592 -179.5929 0.371 -0.1175 179.8465 -179.9572 -0.0055 -0.0087 179.943 179.9647 0.1129 0.0162 -179.8357 -179.9925 -0.1026 -0.0192 179.8706 0.128 -179.9786 -179.8363 0.0571 -0.0002 179.9753 -179.9518 0.0237 -0.0148 -179.9558 179.8396 -0.1014 179.8729 -0.02 -0.0172 -179.9101 0.0014 179.9822 -179.9741 0.0067 -179.9874 0.0259 -0.0119 -179.9986 0.0062 -179.9755 179.9471 -0.0346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 216 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 10538 LenP2D= 33697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.00D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00427 0.00643 0.01345 0.01368 0.01612 0.01729 0.01921 0.02037 0.02043 0.02085 0.02116 0.02151 0.02157 0.02159 0.02171 0.02183 0.02190 0.02204 0.02219 0.02223 0.02225 0.02244 0.02248 0.02300 0.03022 0.04130 0.04813 0.05298 0.05614 0.05714 0.08219 0.09272 0.10078 0.10702 0.12903 0.14688 0.15857 0.15993 0.16000 0.16000 0.16000 0.16003 0.16006 0.16032 0.16119 0.16184 0.16424 0.20905 0.21621 0.21938 0.22115 0.22491 0.23596 0.23621 0.23809 0.24666 0.24923 0.25005 0.25013 0.25139 0.25377 0.25860 0.29996 0.30321 0.31698 0.33469 0.33801 0.33893 0.33934 0.34067 0.34202 0.34235 0.34505 0.35125 0.35173 0.35249 0.35257 0.35284 0.35486 0.36309 0.38267 0.39449 0.40810 0.41789 0.42544 0.43070 0.43704 0.44944 0.46364 0.46545 0.46784 0.47514 0.47944 0.48143 0.49388 0.50242 0.51411 0.52053 0.56899 0.91590 0.95938 RFO step: Lambda=-7.61543166D-08. 1 2 0.00123900 0.00000085 0.00000026 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.84131 2.65224 2.38593 2.65011 2.76909 2.65772 1.87952 2.37174 2.91529 2.93748 2.08918 2.87524 2.09132 2.09052 2.77594 2.67397 2.67669 2.66602 2.67340 2.68219 2.66594 2.06625 2.65615 2.06537 2.67786 2.06908 2.67296 2.07308 2.70474 2.06822 2.68202 2.81106 2.66292 2.06956 2.06603 2.07768 2.09284 2.09277 1.86050 2.04312 1.89352 1.92933 1.84580 1.85617 1.96676 1.93552 1.92508 1.98795 1.85110 1.88154 1.92845 1.93634 1.87298 2.16841 2.26808 1.84660 1.88286 2.28257 2.11770 1.98883 2.17117 2.12318 2.11202 2.10177 2.06938 2.04953 2.08507 2.14859 2.04383 2.11754 2.12181 2.10472 2.10530 2.07312 2.11209 2.08259 2.08850 2.18180 1.99483 2.10655 2.12557 2.10562 2.05200 2.10057 2.05936 2.12325 2.09758 2.09191 2.09369 2.08203 2.08485 2.11630 2.11668 1.96548 2.20102 1.83631 1.94098 1.94073 1.91609 1.91609 1.91239 -2.14959 -0.01582 2.03121 0.00776 -3.13753 0.00059 -3.14147 3.14117 1.06768 -1.06867 -0.00024 -3.14058 -1.25350 2.90495 0.90322 2.96851 0.84377 -1.15796 0.80079 -1.32394 2.95751 -3.10962 0.01826 -0.99999 2.12788 1.17346 -1.98185 1.26490 -1.87033 -2.93693 0.21101 -0.86180 2.28614 3.11280 -0.01740 -0.01400 3.13898 0.00432 -3.13369 3.13581 -0.00220 3.13163 -0.01004 0.00273 -3.13894 -3.13720 0.00255 0.00043 3.14018 -3.13276 -0.00185 0.00259 3.13350 3.13173 -0.01260 -0.00367 3.13519 3.13948 -0.00162 -0.00202 3.14006 0.00068 3.14158 -3.13907 0.00183 0.00017 -3.13815 -3.13094 0.01393 0.00196 3.13960 -3.13689 0.00075 -3.14122 0.00105 -0.00007 -3.14099 -0.00192 -3.14062 3.13627 -0.00242 -3.13103 0.01189 0.01389 -3.12638 0.00086 3.13951 -3.13677 0.00187 0.00005 -0.00003 -0.00001 0.00001 0.00006 0.00006 0.00000 -0.00006 -0.00008 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00002 0.00002 0.00001 -0.00003 0.00000 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00005 0.00001 -0.00001 -0.00001 0.00000 0.00004 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -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 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0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00005 -0.00008 -0.00013 0.00005 0.00008 -0.00008 -0.00012 -0.00008 0.00003 0.00001 0.00023 -0.00170 -0.00109 -0.00181 0.00078 0.00066 0.00047 0.00030 -0.00038 -0.00031 -0.00047 0.00006 0.00000 -0.00005 -0.00012 0.00002 -0.00033 -0.00041 -0.00026 -0.00010 -0.00017 -0.00003 0.00084 0.00103 0.00116 0.00135 0.00130 0.00149 0.00024 0.00011 0.00041 0.00028 0.00007 -0.00006 -0.00040 -0.00037 -0.00060 -0.00057 -0.00010 0.00001 -0.00012 -0.00001 -0.00003 -0.00007 0.00000 -0.00004 0.00012 0.00011 0.00000 -0.00001 -0.00019 -0.00018 -0.00006 -0.00005 0.00023 0.00024 0.00010 0.00012 -0.00017 0.00001 -0.00012 0.00006 0.00002 0.00002 0.00003 0.00003 -0.00002 -0.00004 -0.00002 -0.00005 -0.00007 -0.00001 -0.00008 -0.00002 0.00013 0.00013 -0.00003 -0.00003 0.00005 0.00013 0.00008 0.00016 0.00002 -0.00004 0.00000 -0.00007 -0.00001 -0.00009 -0.00007 -0.00016 2.84146 2.65221 2.38593 2.65021 2.76931 2.65788 1.87952 2.37167 2.91489 2.93745 2.08926 2.87524 2.09135 2.09053 2.77578 2.67391 2.67676 2.66604 2.67331 2.68220 2.66582 2.06625 2.65610 2.06537 2.67789 2.06907 2.67292 2.07308 2.70479 2.06820 2.68199 2.81099 2.66295 2.06956 2.06602 2.07769 2.09278 2.09271 1.86045 2.04293 1.89355 1.92938 1.84574 1.85604 1.96727 1.93565 1.92453 1.98812 1.85118 1.88163 1.92838 1.93624 1.87278 2.16839 2.26804 1.84666 1.88287 2.28262 2.11764 1.98886 2.17108 2.12324 2.11209 2.10167 2.06941 2.04952 2.08498 2.14869 2.04383 2.11741 2.12194 2.10474 2.10525 2.07315 2.11206 2.08261 2.08851 2.18177 1.99478 2.10663 2.12550 2.10573 2.05196 2.10052 2.05940 2.12326 2.09757 2.09193 2.09368 2.08206 2.08490 2.11622 2.11656 1.96553 2.20110 1.83623 1.94086 1.94064 1.91612 1.91610 1.91262 -2.15128 -0.01691 2.02941 0.00853 -3.13687 0.00105 -3.14117 3.14078 1.06737 -1.06913 -0.00018 -3.14058 -1.25354 2.90483 0.90324 2.96817 0.84336 -1.15823 0.80070 -1.32412 2.95748 -3.10877 0.01929 -0.99883 2.12923 1.17476 -1.98037 1.26515 -1.87022 -2.93652 0.21130 -0.86174 2.28608 3.11240 -0.01777 -0.01460 3.13841 0.00422 -3.13368 3.13569 -0.00221 3.13161 -0.01012 0.00274 -3.13899 -3.13708 0.00267 0.00043 3.14017 -3.13295 -0.00203 0.00253 3.13345 3.13195 -0.01236 -0.00356 3.13531 3.13932 -0.00161 -0.00214 3.14012 0.00070 -3.14158 -3.13904 0.00186 0.00015 -3.13819 -3.13096 0.01388 0.00189 3.13959 -3.13697 0.00073 -3.14109 0.00118 -0.00009 -3.14101 -0.00187 -3.14048 3.13635 -0.00226 -3.13100 0.01184 0.01388 -3.12646 0.00086 3.13941 -3.13684 0.00172 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000015 0.004803 0.001239 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.104610e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 4 4 5 6 6 6 7 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 22 22 22 6 10 8 16 22 21 36 21 7 8 23 11 24 25 9 10 12 13 14 15 16 26 17 27 18 28 19 29 17 30 20 21 20 31 32 33 34 35 1.5036 1.4035 1.2626 1.4024 1.4653 1.4064 0.9946 1.2551 1.5427 1.5544 1.1055 1.5215 1.1067 1.1063 1.469 1.415 1.4164 1.4108 1.4147 1.4194 1.4108 1.0934 1.4056 1.0929 1.4171 1.0949 1.4145 1.097 1.4313 1.0945 1.4193 1.4876 1.4092 1.0952 1.0933 1.0995 1.1075 1.1074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 16 21 1 1 1 7 7 8 6 6 6 11 11 24 2 2 6 8 8 10 1 1 9 7 7 14 9 9 16 10 10 17 11 11 18 11 11 19 3 3 12 13 13 16 14 14 20 15 15 20 18 18 19 4 4 5 3 3 3 33 33 34 1 3 4 6 6 6 6 6 6 7 7 7 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 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 10 22 36 7 8 23 8 23 23 11 24 25 24 25 25 6 9 9 10 12 12 9 13 13 14 15 15 16 26 26 17 27 27 18 28 28 19 29 29 12 17 17 16 30 30 20 21 21 20 31 31 19 32 32 5 18 18 33 34 35 34 35 35 106.5989 117.0624 108.4908 110.5425 105.7568 106.3509 112.6869 110.8969 110.299 113.9011 106.0603 107.8041 110.4919 110.9439 107.3137 124.2408 129.9513 105.8023 107.8799 130.7814 121.3355 113.9513 124.3988 121.6495 121.0098 120.4226 118.5667 117.4293 119.4656 123.105 117.1027 121.3263 121.5709 120.5914 120.6246 118.7812 121.0138 119.3236 119.6624 125.008 114.2955 120.6965 121.7863 120.6429 117.5709 120.3539 117.9926 121.6532 120.1824 119.8577 119.9595 119.2915 119.4534 121.255 121.277 112.6139 126.109 105.2128 111.2098 111.1954 109.7839 109.7839 109.5717 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 10 10 10 6 6 22 22 16 16 16 36 36 1 1 1 8 8 8 23 23 23 1 1 7 7 23 23 6 6 24 24 25 25 2 2 6 6 8 8 12 12 8 8 10 10 1 1 9 9 7 7 15 15 7 7 14 14 9 9 26 26 10 10 27 27 11 11 28 28 11 11 29 29 3 3 12 12 14 14 21 21 14 14 20 20 15 15 31 1 1 1 1 1 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 6 6 6 10 10 16 16 22 22 22 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 7 8 23 9 13 12 17 33 34 35 5 18 11 24 25 11 24 25 11 24 25 2 9 2 9 2 9 14 15 14 15 14 15 10 12 10 12 1 13 1 13 16 26 16 26 17 27 17 27 18 28 18 28 19 29 19 29 3 17 3 17 16 30 16 30 20 21 20 21 20 31 20 31 13 30 13 30 19 32 19 32 4 5 4 5 18 32 18 -123.1623 -0.9065 116.3799 0.4444 -179.7671 0.0335 -179.9928 179.9757 61.1738 -61.2301 -0.0138 -179.9421 -71.8201 166.4414 51.7506 170.0828 48.3444 -66.3464 45.882 -75.8565 169.4528 -178.1679 1.046 -57.2953 121.9187 67.2342 -113.5519 72.4737 -107.1623 -168.2738 12.0902 -49.3777 130.9863 178.3502 -0.9972 -0.8022 179.8505 0.2475 -179.5474 179.6689 -0.126 179.4293 -0.5755 0.1565 -179.8483 -179.7483 0.1463 0.0246 179.9192 -179.4941 -0.106 0.1485 179.5366 179.4347 -0.7221 -0.2101 179.6332 179.8792 -0.0929 -0.1158 179.9121 0.039 -180.0007 -179.8553 0.1049 0.0097 -179.8026 -179.3896 0.7982 0.1123 179.8858 -179.7303 0.0432 -179.9786 0.0599 -0.0038 -179.9652 -0.11 -179.9441 179.6953 -0.1388 -179.3947 0.6812 0.7956 -179.1285 0.0495 179.8805 -179.7238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.1788999999998 AuxInfo=1/0/N:22,19,15,20,17,13,14,7,12,11,18,16,9,10,6,8,21,2,4,5,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.1,20.1/rA:36OO1OOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s6;s8;s1s9;s7;s9;s10;s11;s11;s3s12;s13s16;s14;s15;s18s19;s4s5s18;s3;s6;s7;s7;s12;s13;s14;s15;s17;s19;s20;s22;s22;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.542223 0.000000 5.495373 5.385611 0.000000 6.550275 9.037312 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8.832361 3.654445 3.835569 2.719513 6.940381 4.269466 0.000000 4.852867 4.722415 9.726423 6.108531 6.198937 3.727339 2.750185 4.720550 6.001556 5.997369 2.177878 7.307243 7.292562 3.430525 1.097027 8.392322 8.376577 3.911716 2.177162 3.438246 5.398597 10.107536 3.525816 2.385019 3.611943 7.568004 7.577082 4.347705 0.000000 4.650850 6.336698 2.533639 10.060858 7.952894 5.734532 6.764900 5.332935 3.887682 3.408957 7.680840 3.439721 2.177522 7.467300 9.006625 2.167136 1.094453 8.622341 9.986777 9.822942 8.735643 3.996463 6.345000 7.471149 6.387965 4.362954 2.535640 6.567826 9.388390 0.000000 6.368640 7.110761 11.740189 4.829673 5.848101 5.637976 4.729630 6.916947 8.040297 7.707361 3.454584 9.424341 8.829512 3.919929 2.177733 10.356010 10.083881 3.436012 1.095167 2.174046 4.708036 12.290068 5.270186 4.732571 5.467690 9.827910 8.840808 5.014594 2.502603 11.001411 0.000000 6.398223 8.313047 11.973875 2.406601 4.009909 6.249967 5.468880 7.752419 8.528716 7.790350 3.947408 9.935902 8.600444 3.445934 3.446292 10.578607 9.973971 2.176137 2.186255 1.093297 2.755467 12.786814 5.999213 5.945216 5.960557 10.573469 8.301694 4.335152 4.351294 10.722181 2.523362 0.000000 7.466422 6.762599 2.049765 13.708620 11.767723 7.766512 8.764680 6.514066 5.359623 6.092864 10.126230 3.955154 5.734174 10.464817 11.238364 3.325064 4.429940 11.819151 12.509059 12.781507 12.329912 1.099459 8.367573 8.952831 8.422715 3.710815 6.615973 9.796656 11.202036 4.458612 13.373067 13.814777 0.000000 6.455879 5.321582 2.132596 12.689195 10.838846 6.540328 7.360307 5.197724 4.223913 5.177585 8.796204 2.864759 5.155931 9.263684 9.861864 2.766297 4.093474 10.660649 11.184086 11.552445 11.299970 1.107482 7.244686 7.444280 6.972383 2.404102 6.155615 8.675983 9.759586 4.495500 12.019037 12.616081 1.805436 0.000000 6.457110 5.334898 2.132388 12.856098 11.097943 6.539115 7.651080 5.200743 4.223121 5.177378 9.020294 2.864926 5.155990 9.505690 10.015500 2.766461 4.093546 10.853587 11.302205 11.690091 11.509604 1.107445 7.002347 7.747104 7.501467 2.405407 6.156336 8.972998 9.893990 4.495800 12.099356 12.730934 1.805405 1.809601 0.000000 6.936583 9.911345 12.067058 0.994601 2.376973 7.498011 6.997180 9.002834 9.269218 8.131375 5.697335 10.551569 8.413030 4.441090 5.982458 10.767107 9.783543 3.259994 5.173721 3.765242 1.963281 13.169369 7.470543 7.850838 7.120941 11.424976 7.730841 4.586848 7.062487 10.232791 5.820929 3.370289 14.068824 13.127536 13.306426 0.000000 0.6264301 0.1171768 0.1000764 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= 234 234 234 236 236 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 10484 LenP2D= 33392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.91D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 234 234 234 234 234 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1030.65539971974 -1030.62985015624 0.025549563499 -1030.87652576065 -0.246675604411 -1030.88211698840 -0.005591227749 -1031.00754811843 -0.125431130029 -1031.01202725659 -0.004479138154 -1031.01300685936 -0.000979602777 -1031.01316196424 -0.000155104882 -1031.01318721381 -0.000025249562 -1031.01318974835 -0.000002534546 -1031.01324541308 -0.000055664727 -1031.01324556171 -0.000000148627 -1031.01324565645 -0.000000094745 -1031.01324579792 -0.000000141468 -1031.01324581007 -0.000000012151 -1031.01324581088 -0.000000000810 -1031.01324581096 -0.000000000081 -1031.01324581095 0.000000000010 -1031.01324581 18 1.027972568664e+03 -5.718226152410e+03 2.004811160936e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604732. IVT= 206606 IEndB= 206606 NGot= 2818572288 MDV= 2341686557 LenX= 2341686557 LenY= 2341624612 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.06260435e-01 3.25541556e-01 -2.66468413e-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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019163169 -0.016860061 -0.008424616 0.005749357 0.075530971 0.014321408 0.021004415 -0.029597030 -0.002116132 -0.028733124 0.009005333 -0.012127493 0.019990651 -0.035187776 0.016081826 -0.008176098 0.013580677 0.002920131 -0.013726134 0.005484541 0.008337135 0.007870104 -0.031203798 -0.006307942 -0.009874696 0.002862692 -0.001471756 0.005315890 -0.021071470 -0.002222732 0.025469008 -0.000600997 0.011882931 0.001441947 0.006556888 0.001281196 0.003932771 -0.021394941 -0.002762611 0.001173557 -0.009866728 0.003404111 -0.007626377 0.013132500 -0.007126054 -0.003853213 0.016070165 0.002227717 -0.001205478 -0.011277004 -0.001732430 -0.003248070 0.000403796 -0.001847175 -0.004735439 0.007832745 -0.004383533 -0.013145981 0.014250739 -0.008282143 0.000032356 0.009673105 -0.002406267 0.019484533 0.004809131 0.003273780 -0.006105304 0.002367431 -0.003900909 0.005726750 0.006324174 -0.002480379 0.006078380 -0.004508529 0.000600071 0.004192700 0.004409077 0.001237957 -0.003252682 -0.005226479 -0.001175988 0.000914317 -0.005273698 0.001325701 0.004684820 0.005569377 0.000827937 0.004399947 -0.002944216 0.000073019 -0.003765201 0.004500072 -0.002195094 -0.003842356 -0.006731229 0.000604779 0.003596284 -0.005140170 -0.000330900 -0.004658896 0.006629388 0.004457194 -0.003653712 0.007876236 -0.003324203 -0.002291854 -0.009984913 0.001761464 0.075530971 0.012598902 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1031.04129796728 -1031.04177938670 -0.000481419421 -1031.04177707087 0.000002315835 -1031.04178114357 -0.000004072703 -1031.04189192385 -0.000110780283 -1031.04189013276 0.000001791089 -1031.04189251126 -0.000002378492 -1031.04189247570 0.000000035558 -1031.04189255593 -0.000000080232 -1031.04189255792 -0.000000001990 -1031.04189255824 -0.000000000320 -1031.04189255831 -0.000000000071 -1031.04189255829 0.000000000019 -1031.04189256 13 1.026189558530e+03 -5.660332922227e+03 1.977028187338e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604732. IVT= 206606 IEndB= 206606 NGot= 2818572288 MDV= 2341686557 LenX= 2341686557 LenY= 2341624612 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= 30876 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 V V -18.812489 -18.810423 -18.803759 -18.764949 -18.763147 -10.038104 -9.996851 -9.981449 -9.980732 -9.977835 -9.958904 -9.932823 -9.931390 -9.930327 -9.929600 -9.928772 -9.928543 -9.922878 -9.922510 -9.920591 -9.919913 -9.916971 -1.015187 -0.996548 -0.980053 -0.953578 -0.934111 -0.799340 -0.795618 -0.743036 -0.721697 -0.704880 -0.696821 -0.681603 -0.652137 -0.624235 -0.607431 -0.576676 -0.551533 -0.544604 -0.534841 -0.527577 -0.482732 -0.474657 -0.472676 -0.453171 -0.444448 -0.429793 -0.423637 -0.421400 -0.414958 -0.406856 -0.406426 -0.398612 -0.397137 -0.393186 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0.591925 0.601444 0.609811 0.613888 0.630939 0.634421 0.642720 0.652548 0.657093 0.680170 0.690332 0.704629 0.732564 0.743039 0.762151 0.765264 0.774996 0.784479 0.800974 0.818816 0.825856 0.835142 0.839464 0.855838 0.859595 0.885053 0.887325 0.903821 0.917719 0.933685 0.949601 0.969128 0.976108 0.986511 1.009299 1.013849 1.035044 1.042527 1.051194 1.062296 1.082078 1.094321 1.105366 1.125859 1.132146 1.151395 1.162579 1.188608 1.194342 1.225879 1.279618 1.301190 1.315576 1.332790 1.394078 1.437930 1.474405 1.579110 1.695047 1.719695 1.749443 1.830715 22.251904 22.321494 22.474617 22.492675 22.503565 22.522348 22.542694 22.567213 22.582861 22.596535 22.647526 22.657919 22.676041 22.694789 22.706336 22.770603 22.776179 41.459648 41.530495 41.543151 41.552514 41.569658 29.116140 29.116238 29.116437 29.117174 29.117174 15.956678 15.954486 15.953636 15.956959 15.957127 15.958263 15.953758 15.954994 15.955186 15.951251 15.954644 15.953906 15.955645 15.954805 15.954432 15.955604 15.953123 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195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13241 0.85924 0.95102 0.92517 1.06639 1.03949 1.29955 0.27942 0.25034 0.45608 1.13255 0.85913 0.97828 0.85966 1.31098 1.06495 0.98742 0.43123 0.22250 0.35625 1.13233 0.85936 0.94551 0.90251 0.98397 1.14043 1.30471 0.19085 0.33034 0.47209 1.13236 0.85938 0.95254 0.89308 1.07846 1.10709 1.25951 0.31837 0.33017 0.51020 1.13254 0.85916 0.97568 0.85929 1.20055 1.14351 1.02938 0.38728 0.28868 0.37375 1.17448 0.81385 0.74633 0.61500 0.92155 0.67295 0.94667 0.05720 0.02047 0.21162 1.17423 0.81413 0.72271 0.70108 0.86082 0.94489 0.88397 0.06872 0.25763 0.15459 1.17458 0.81374 0.78499 0.33778 0.90386 0.87791 0.70066 0.10488 0.07659 0.16700 1.17425 0.81386 0.74634 0.44608 0.91860 0.90025 0.82749 -0.06159 -0.16288 0.25391 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0.86017 0.81469 0.96072 0.16557 0.12342 0.18459 0.50876 0.20942 0.50721 0.24524 0.50824 0.24966 0.51042 0.20829 0.50977 0.22654 0.50815 0.20063 0.51542 0.24190 0.50999 0.22952 0.51522 0.25206 0.51150 0.21080 0.51263 0.23941 0.51141 0.26327 0.51141 0.26302 0.47254 0.14403 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 O O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.259107 -0.202956 -0.262101 -0.441173 -0.249812 -0.180120 -0.582774 0.058013 0.143689 0.203795 0.504551 -0.479267 -0.325165 -0.472711 -0.432555 0.315226 -0.306589 0.245530 -0.207352 -0.338552 0.101976 -0.536099 0.281823 0.247556 0.242107 0.281290 0.263686 0.291222 0.242688 0.260489 0.232719 0.277698 0.247962 0.225322 0.225564 0.383429 0.00000 3.27907604e-01 1.88501634e-01 -6.04160397e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8335 0.4791 -0.1536 0.9735 -95.5934 -129.8372 -128.5061 -2.7183 5.0958 1.4722 22.3855 -11.8583 -10.5272 -2.7183 5.0958 1.4722 64.7010 -47.7537 5.5610 -63.7916 5.8914 3.3963 -0.5518 -0.4659 -11.7442 0.4311 -8840.2318 -2038.3073 -232.1450 628.7392 148.8868 -57.1920 17.8689 -81.4421 -17.4779 -1926.5918 -1910.6498 -384.9276 17.1230 8.1014 47.1585 0 -1031.0418926 5.958E-9 3.375E-5 16.6430885,-8.8163368,-7.8267517,-2.0209635,3.788599,1.094532 C01 [X(C17H14O5)] 0.3279076 0.1885016 -0.060416 @ 0.000027713 -0.000067464 0.000017412 0.000004452 -0.000012268 0.000003218 -0.000008490 -0.000065641 -0.000019518 -0.000055548 -0.000026963 -0.000012945 -0.000043888 0.000037205 -0.000014573 -0.000047274 0.000100536 0.000120805 0.000057040 -0.000047110 -0.000105592 -0.000010396 -0.000033545 -0.000043018 -0.000039800 0.000025151 -0.000000982 -0.000020029 0.000045086 -0.000010435 -0.000030737 -0.000043456 -0.000000481 0.000064572 -0.000046495 -0.000000044 0.000033346 -0.000015136 0.000004841 0.000006298 0.000033429 0.000000749 0.000008978 0.000010993 -0.000001382 -0.000046849 0.000063980 0.000017399 -0.000015061 -0.000023027 -0.000000460 -0.000022182 -0.000026932 -0.000001004 -0.000001370 0.000010325 -0.000001704 0.000018051 -0.000034241 -0.000002504 0.000113721 -0.000006230 0.000031296 0.000015149 0.000116623 0.000017695 0.000022229 -0.000000428 -0.000022380 -0.000009509 0.000005183 0.000015553 -0.000006763 0.000011596 0.000008167 -0.000008605 0.000012321 -0.000001187 -0.000010074 0.000007427 0.000002715 0.000002836 0.000005366 0.000003022 -0.000003600 -0.000003489 -0.000009428 0.000005260 0.000007349 0.000006297 -0.000002611 -0.000006496 -0.000005112 -0.000000395 0.000009557 0.000001316 0.000004178 -0.000002281 0.000003606 -0.000002255 -0.000018604 -0.000003897 0.000002347 -0.000022244 0.000001223 -0.000000734 -0.000000074 0.000001330 284.1788999999998 AuxInfo=1/0/N:22,19,15,20,17,13,14,7,12,11,18,16,9,10,6,8,21,2,4,5,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.1,20.1/rA:36OO1OOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s6;s8;s1s9;s7;s9;s10;s11;s11;s3s12;s13s16;s14;s15;s18s19;s4s5s18;s3;s6;s7;s7;s12;s13;s14;s15;s17;s19;s20;s22;s22;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000145988 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H14O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.1788999999998 0 1 AuxInfo=1/0/N:22,19,15,20,17,13,14,7,12,11,18,16,9,10,6,8,21,2,4,5,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.1,20.1/rA:36OO1OOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s6;s8;s1s9;s7;s9;s10;s11;s11;s3s12;s13s16;s14;s15;s18s19;s4s5s18;s3;s6;s7;s7;s12;s13;s14;s15;s17;s19;s20;s22;s22;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20811.inp" -scrdir="/scratch/" chk=000145988-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 000145988 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000109 0.000034 0.036526 0.011122 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.616476e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1626.0732947188 248 584 248 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 36 36 36 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 0 284.1788999999998 AuxInfo=1/0/N:22,19,15,20,17,13,14,7,12,11,18,16,9,10,6,8,21,2,4,5,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.1,20.1/rA:36OO1OOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s6;s8;s1s9;s7;s9;s10;s11;s11;s3s12;s13s16;s14;s15;s18s19;s4s5s18;s3;s6;s7;s7;s12;s13;s14;s15;s17;s19;s20;s22;s22;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.653543 0.000000 5.599123 5.670264 0.000000 6.416764 9.181002 11.738973 0.000000 4.881583 8.083696 9.769908 2.320778 0.000000 1.503556 2.493800 6.124856 6.815759 5.667200 0.000000 2.503695 3.112694 7.175840 6.241164 5.290086 1.542707 0.000000 2.438512 1.262580 5.099009 8.341993 7.065818 1.554449 2.578003 0.000000 2.363156 2.476666 3.743297 8.737054 7.142689 2.412014 3.556824 1.468963 0.000000 1.403506 3.566879 4.198536 7.688520 5.952762 2.331561 3.464649 2.331614 1.415001 0.000000 3.148632 4.499256 8.428956 4.867884 4.316099 2.568456 1.521514 3.941151 4.834693 4.421130 0.000000 3.690312 3.206653 2.495373 10.066354 8.354852 3.812337 4.878735 2.623412 1.416443 2.468436 6.216952 0.000000 2.489466 4.868735 3.697385 8.126066 6.156163 3.701769 4.734772 3.680671 2.467297 1.410795 5.545035 2.891911 0.000000 3.188242 5.539919 8.622564 3.708734 2.902054 3.270675 2.556218 4.739062 5.291575 4.510653 1.414704 6.658159 5.349247 0.000000 4.400945 5.100531 9.623910 5.039396 5.122083 3.565928 2.552775 4.823079 5.930956 5.671816 1.419353 7.302691 6.861402 2.436451 0.000000 4.200018 4.582801 1.402379 10.400682 8.494509 4.752405 5.832188 3.840058 2.416101 2.802523 7.048394 1.410755 2.478637 7.242074 8.250816 0.000000 3.727387 5.249758 2.380535 9.516125 7.500578 4.699192 5.763725 4.238926 2.794029 2.402670 6.755821 2.469893 1.405575 6.674498 8.051729 1.431287 0.000000 4.446311 6.832201 9.939510 2.408252 2.447147 4.561679 3.859365 6.075602 6.647307 5.795471 2.459657 8.022673 6.527748 1.417063 2.814702 8.559410 7.896873 0.000000 5.384776 6.480069 10.820081 4.183771 4.885331 4.778835 3.858770 6.141324 7.167208 6.740256 2.466602 8.565271 7.816999 2.824802 1.414468 9.428874 9.092156 2.440695 0.000000 5.410843 7.240502 10.969380 2.774655 3.710820 5.192382 4.375679 6.681308 7.482468 6.800149 2.854241 8.889079 7.680077 2.460699 2.447573 9.572994 9.031372 1.419263 1.409154 0.000000 5.097557 7.970946 10.367515 1.406404 1.255072 5.580866 5.044271 7.075189 7.399908 6.339977 3.800793 8.709822 6.783570 2.489908 4.301618 9.032079 8.165728 1.487551 3.817645 2.538299 0.000000 6.466383 5.671555 1.465337 12.768039 10.890349 6.693318 7.694873 5.418183 4.295631 5.119364 9.067895 2.882260 4.920752 9.456140 10.157834 2.446166 3.724749 10.819879 11.438026 11.745267 11.392088 0.000000 2.102100 2.888080 6.756300 6.746453 5.873168 1.105547 2.195191 2.197936 3.116168 3.018583 2.742585 4.461145 4.314216 3.483597 3.414972 5.403033 5.334101 4.561602 4.510074 4.998014 5.637922 7.297688 0.000000 3.416449 2.723454 7.547105 7.033665 6.290430 2.132912 1.106678 2.674901 3.933059 4.194815 2.172250 5.138755 5.539399 3.458914 2.644983 6.267514 6.425018 4.626668 4.054727 4.869770 5.929444 7.867295 2.587064 0.000000 2.656447 3.455443 6.832293 6.450161 5.225895 2.155782 1.106255 2.847285 3.507059 3.367145 2.177641 4.702158 4.483210 2.811859 3.342295 5.537750 5.438172 4.173539 4.549881 4.889018 5.173005 7.390292 3.080913 1.782478 0.000000 4.536969 3.053815 2.822095 10.886216 9.266663 4.351201 5.322815 2.918210 2.173829 3.450377 6.750183 1.093413 3.984817 7.363970 7.714496 2.206983 3.479672 8.744517 9.041239 9.505980 9.542460 2.617897 4.942982 5.362601 5.188770 0.000000 2.781014 5.754546 4.566524 7.550190 5.492162 4.210085 5.120522 4.517383 3.460983 2.188196 5.663927 3.984853 1.092947 5.195732 7.002113 3.474964 2.186038 6.221491 7.796203 7.464748 6.249462 5.881752 4.739424 6.051721 4.864474 5.077696 0.000000 2.690557 5.556640 7.896178 4.048665 2.566297 3.227685 2.779976 4.588096 4.841234 3.878106 2.185942 6.133873 4.517598 1.094909 3.437920 6.544868 5.849245 2.168165 3.919430 3.443041 2.666054 8.832361 3.654445 3.835570 2.719513 6.940381 4.269465 0.000000 4.852868 4.722415 9.726423 6.108532 6.198937 3.727339 2.750185 4.720550 6.001557 5.997369 2.177879 7.307244 7.292562 3.430526 1.097027 8.392322 8.376577 3.911716 2.177162 3.438246 5.398597 10.107536 3.525816 2.385019 3.611943 7.568003 7.577082 4.347706 0.000000 4.650849 6.336697 2.533638 10.060858 7.952894 5.734532 6.764899 5.332935 3.887682 3.408957 7.680840 3.439720 2.177522 7.467300 9.006625 2.167135 1.094452 8.622342 9.986776 9.822942 8.735643 3.996463 6.344999 7.471149 6.387965 4.362954 2.535641 6.567826 9.388390 0.000000 6.368641 7.110761 11.740190 4.829673 5.848100 5.637977 4.729631 6.916948 8.040297 7.707361 3.454584 9.424341 8.829513 3.919929 2.177734 10.356010 10.083881 3.436011 1.095167 2.174045 4.708036 12.290068 5.270186 4.732572 5.467690 9.827910 8.840808 5.014594 2.502604 11.001411 0.000000 6.398224 8.313048 11.973876 2.406601 4.009909 6.249967 5.468881 7.752420 8.528716 7.790350 3.947409 9.935902 8.600445 3.445935 3.446293 10.578608 9.973972 2.176137 2.186256 1.093298 2.755467 12.786815 5.999214 5.945217 5.960557 10.573469 8.301694 4.335152 4.351295 10.722182 2.523362 0.000000 7.466421 6.762599 2.049764 13.708619 11.767723 7.766512 8.764680 6.514067 5.359622 6.092863 10.126231 3.955153 5.734173 10.464817 11.238363 3.325064 4.429940 11.819151 12.509059 12.781507 12.329912 1.099459 8.367572 8.952831 8.422716 3.710816 6.615972 9.796656 11.202036 4.458611 13.373067 13.814778 0.000000 6.455879 5.321582 2.132596 12.689196 10.838846 6.540329 7.360307 5.197724 4.223913 5.177585 8.796204 2.864759 5.155931 9.263685 9.861864 2.766298 4.093475 10.660649 11.184086 11.552445 11.299970 1.107483 7.244686 7.444280 6.972383 2.404103 6.155615 8.675984 9.759586 4.495500 12.019038 12.616081 1.805437 0.000000 6.457110 5.334898 2.132388 12.856098 11.097943 6.539116 7.651079 5.200743 4.223121 5.177378 9.020294 2.864926 5.155990 9.505690 10.015499 2.766461 4.093547 10.853588 11.302205 11.690090 11.509604 1.107445 7.002347 7.747104 7.501467 2.405407 6.156336 8.972998 9.893990 4.495800 12.099356 12.730935 1.805405 1.809601 0.000000 6.936584 9.911344 12.067059 0.994601 2.376973 7.498011 6.997180 9.002834 9.269218 8.131376 5.697335 10.551569 8.413030 4.441090 5.982458 10.767107 9.783542 3.259994 5.173721 3.765243 1.963282 13.169368 7.470543 7.850839 7.120940 11.424975 7.730841 4.586848 7.062488 10.232791 5.820929 3.370289 14.068823 13.127536 13.306426 0.000000 C17H14O5 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 0 284.1788999999998 AuxInfo=1/0/N:22,19,15,20,17,13,14,7,12,11,18,16,9,10,6,8,21,2,4,5,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.1,20.1/rA:36OO1OOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s1;s6;s2s6;s8;s1s9;s7;s9;s10;s11;s11;s3s12;s13s16;s14;s15;s18s19;s4s5s18;s3;s6;s7;s7;s12;s13;s14;s15;s17;s19;s20;s22;s22;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6264302 0.1171768 0.1000764 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= 12880 NPrTT= 66934 LenC2= 10484 LenP2D= 33392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.91D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 234 234 235 235 235 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1030.69620302901 -1030.79710655921 -0.100903530200 -1030.85582066257 -0.058714103366 -1030.39616187451 0.459658788068 -1031.00852352937 -0.612361654867 -1031.03998668100 -0.031463151623 -1031.04165476752 -0.001668086521 -1031.04176214560 -0.000107378084 -1031.04177654809 -0.000014402485 -1031.04178340488 -0.000006856792 -1031.04188464183 -0.000101236949 -1031.04188438218 0.000000259644 -1031.04188495022 -0.000000568036 -1031.04188507504 -0.000000124821 -1031.04188513223 -0.000000057194 -1031.04188513472 -0.000000002489 -1031.04188513494 -0.000000000214 -1031.04188513498 -0.000000000040 -1031.04188513499 -0.000000000009 -1031.04188513 19 1.026189614887e+03 -5.660333093461e+03 1.977028298720e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484605140. IVT= 207014 IEndB= 207014 NGot= 2818572288 MDV= 2341686149 LenX= 2341686149 LenY= 2341624204 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= 30876 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 2818571676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484408995. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 7.69D+02 1.76D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 3.01D+02 2.92D+00. 108 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 1.39D+00 1.15D-01. 108 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 8.24D-04 2.76D-03. 93 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 1.74D-07 4.50D-05. 16 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 1.22D-11 3.02D-07. 2 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 2.93D-15 6.72D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 543 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.212 -8.100 231.785 19.696 -1.438 94.625 481.284 -16.675 558.093 54.949 -4.262 154.040 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2277.900S 2017-07-21T08:46:46.000+02:00 -18.81249 -18.81042 -18.80376 -18.76495 -18.76315 -10.03810 -9.99685 -9.98145 -9.98073 -9.97784 -9.95890 -9.93282 -9.93139 -9.93033 -9.92960 -9.92877 -9.92854 -9.92288 -9.92251 -9.92059 -9.91991 -9.91697 -1.01519 -0.99655 -0.98005 -0.95358 -0.93411 -0.79934 -0.79562 -0.74304 -0.72170 -0.70488 -0.69682 -0.68160 -0.65214 -0.62423 -0.60743 -0.57668 -0.55153 -0.54460 -0.53484 -0.52758 -0.48273 -0.47466 -0.47268 -0.45317 -0.44445 -0.42979 -0.42364 -0.42140 -0.41496 -0.40686 -0.40642 -0.39861 -0.39714 -0.39319 -0.37875 -0.37743 -0.36883 -0.35997 -0.35414 -0.34504 -0.34163 -0.33847 -0.32999 -0.32178 -0.31768 -0.31603 -0.30809 -0.29686 -0.27616 -0.25931 -0.24988 -0.24169 -0.23564 -0.23423 -0.21168 -0.19532 -0.10479 -0.09197 -0.05100 -0.03740 -0.01170 -0.00220 0.03133 0.03838 0.04098 0.07917 0.08555 0.09016 0.09288 0.09952 0.10633 0.10960 0.12228 0.13123 0.13343 0.13887 0.14313 0.14778 0.15210 0.15778 0.16030 0.16313 0.17200 0.17689 0.17917 0.18839 0.19157 0.20759 0.21394 0.21941 0.22247 0.24244 0.25057 0.25528 0.25824 0.26111 0.26375 0.26792 0.27731 0.28210 0.28654 0.28713 0.29558 0.29836 0.30098 0.30799 0.32402 0.32746 0.33343 0.33732 0.34211 0.35274 0.35417 0.36656 0.36775 0.36798 0.38029 0.38201 0.38666 0.38894 0.39285 0.39728 0.40415 0.41189 0.41780 0.42051 0.42526 0.43460 0.44909 0.45431 0.45999 0.46554 0.47256 0.47373 0.49115 0.49318 0.50719 0.52090 0.53703 0.54300 0.56031 0.57852 0.59193 0.60144 0.60981 0.61389 0.63094 0.63442 0.64272 0.65255 0.65708 0.68016 0.69033 0.70463 0.73256 0.74304 0.76215 0.76526 0.77500 0.78448 0.80097 0.81882 0.82585 0.83514 0.83946 0.85584 0.85959 0.88506 0.88733 0.90383 0.91772 0.93369 0.94960 0.96913 0.97610 0.98652 1.00931 1.01386 1.03505 1.04253 1.05120 1.06230 1.08208 1.09432 1.10536 1.12585 1.13215 1.15140 1.16257 1.18861 1.19434 1.22588 1.27962 1.30120 1.31558 1.33279 1.39408 1.43793 1.47440 1.57911 1.69505 1.71969 1.74944 1.83072 22.25191 22.32150 22.47462 22.49268 22.50357 22.52235 22.54270 22.56721 22.58286 22.59654 22.64753 22.65792 22.67604 22.69479 22.70634 22.77060 22.77618 41.45965 41.53050 41.54315 41.55252 41.56966 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 O O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.259090 -0.202965 -0.262108 -0.441175 -0.249820 -0.180173 -0.582734 0.058034 0.143735 0.203747 0.504552 -0.479266 -0.325170 -0.472716 -0.432567 0.315235 -0.306591 0.245557 -0.207346 -0.338559 0.101983 -0.536088 0.281826 0.247556 0.242096 0.281286 0.263685 0.291220 0.242689 0.260487 0.232716 0.277695 0.247959 0.225316 0.225563 0.383431 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 22 O O O O O C C C C C C C C C C C C C C C C C -0.259090 -0.202965 -0.262108 -0.057744 -0.249820 0.101653 -0.093083 0.058034 0.143735 0.203747 0.504552 -0.197980 -0.061486 -0.181497 -0.189878 0.315235 -0.046104 0.245557 0.025370 -0.060864 0.101983 0.162750 0.00000 3.27411145e-01 1.86442818e-01 -6.87586023e-02 2.90212007e+02 -8.09970826e+00 2.31784783e+02 1.96963515e+01 -1.43753389e+00 9.46254467e+01 -4.4472 -0.0002 0.0001 0.0005 2.6633 5.6936 12.3295 21.7721 31.6123 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.2439 21.4579 31.5910 54.7177 82.2021 89.4076 121.3767 143.6408 155.6619 160.2736 174.7683 199.5789 229.8551 245.3912 283.5638 300.6570 356.4369 368.8117 385.7727 414.4749 417.7122 434.8028 477.6368 490.7057 505.4168 540.8733 546.8543 557.0258 588.1486 595.8276 613.6260 630.2238 675.5107 697.6666 707.1935 723.3225 734.3790 750.8790 781.5333 822.9799 829.8564 839.2499 868.7484 875.3160 900.1816 940.8565 958.0249 959.9303 967.8683 987.5676 990.7469 1000.9467 1010.7946 1039.2318 1071.9078 1095.9907 1103.7371 1115.3855 1135.3372 1145.5050 1164.7138 1172.7791 1182.7506 1191.1949 1218.9752 1222.5915 1235.9037 1271.5262 1291.9192 1306.4517 1321.2185 1334.1993 1390.4442 1398.2984 1433.0480 1438.9497 1447.2011 1457.7887 1467.1191 1471.9047 1473.0136 1476.2364 1590.8113 1594.7095 1615.6491 1620.8547 1628.1355 1644.5585 2961.7210 2997.1274 3034.5924 3049.7451 3059.8490 3124.2697 3130.4749 3150.8810 3159.4625 3160.8505 3168.2339 3180.8912 3182.5870 3531.5409 6.0486 6.5491 5.7892 8.5863 5.3683 4.1507 6.0523 4.7444 4.4088 4.5143 4.7541 5.8109 2.8529 1.4337 4.5893 4.1801 4.8416 7.1412 4.5768 3.8964 3.0771 3.2543 3.8704 4.9752 4.4859 6.7302 4.1668 3.3868 2.1747 4.1942 3.0486 3.3397 6.1243 2.7070 6.3181 2.8855 4.9777 5.6174 4.7022 1.6630 1.4907 3.8503 1.5824 4.9735 3.3418 1.6050 1.4922 1.3488 2.5938 5.3399 6.1627 1.3715 3.3702 2.9672 2.9924 1.7429 1.8038 1.2612 1.5729 1.6516 1.7448 1.4463 1.1549 1.4909 1.4865 2.0528 2.5245 1.5580 1.6623 1.3386 1.8703 1.8349 7.9188 7.6805 1.3124 3.0384 3.6469 1.1345 1.0490 1.8052 2.1107 1.4903 6.2391 8.9703 6.4281 8.1382 10.0096 8.6294 1.0331 1.0600 1.0855 1.1040 1.1011 1.0887 1.0995 1.0932 1.0924 1.0887 1.0920 1.0964 1.0975 1.0641 0.0005 0.0018 0.0034 0.0151 0.0214 0.0195 0.0525 0.0577 0.0629 0.0683 0.0856 0.1364 0.0888 0.0509 0.2174 0.2226 0.3624 0.5723 0.4013 0.3944 0.3163 0.3625 0.5202 0.7058 0.6751 1.1600 0.7342 0.6191 0.4432 0.8773 0.6763 0.7815 1.6465 0.7763 1.8617 0.8895 1.5817 1.8661 1.6922 0.6636 0.6048 1.5978 0.7037 2.2451 1.5955 0.8371 0.8069 0.7323 1.4316 3.0684 3.5641 0.8096 2.0287 1.8881 2.0257 1.2335 1.2947 0.9245 1.1945 1.2769 1.3945 1.1721 0.9518 1.2465 1.3014 1.8079 2.2719 1.4841 1.6347 1.3462 1.9236 1.9244 9.0202 8.8479 1.5880 3.7067 4.5002 1.4205 1.3303 2.3043 2.6983 1.9135 9.3027 13.4407 9.8861 12.5970 15.6332 13.7508 5.3395 5.6098 5.8895 6.0500 6.0739 6.2611 6.3484 6.3947 6.4249 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