Gaussian 09 GINC-KIMIK2066 CBGUSER 000100871 EM64L-G09RevD.01 25-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 200.10399999999993 0 1 AuxInfo=1/0/N:12,15,14,13,11,10,9,8,7,6,4,5,3,2,1/rA:37OOOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s1s6;s1;s2s8;s2;s3s10;s6;s3;s5s13;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17600.inp" -scrdir="/scratch/" chk=000100871.chk nprocshared=4 mem=3GB #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 000100871 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 7 8 9 10 11 13 6 34 14 15 7 12 16 17 18 9 19 20 21 22 11 23 24 25 26 27 28 29 14 30 31 32 33 35 36 37 1.4236 1.4203 1.4225 1.4208 1.4225 1.4207 1.4268 0.9724 1.4225 1.4207 1.5234 1.5212 1.0958 1.0973 1.097 1.5167 1.0962 1.0955 1.0955 1.0963 1.5166 1.0962 1.0955 1.0961 1.0955 1.0942 1.0956 1.0956 1.5165 1.0962 1.0956 1.0954 1.0963 1.0944 1.0943 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 7 9 11 6 14 4 4 4 7 7 12 1 1 1 6 6 17 1 1 1 9 9 19 2 2 2 8 8 21 2 2 2 11 11 23 3 3 3 10 10 25 6 6 6 27 27 28 3 3 3 14 14 30 5 5 5 13 13 32 5 5 5 35 35 36 1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 8 10 13 34 15 7 12 16 12 16 16 6 17 18 17 18 18 9 19 20 19 20 20 8 21 22 21 22 22 11 23 24 23 24 24 10 25 26 25 26 26 27 28 29 28 29 29 14 30 31 30 31 31 13 32 33 32 33 33 35 36 37 36 37 37 111.4423 111.4888 111.494 107.5168 111.4969 108.3066 108.8665 108.6284 111.459 110.058 109.4622 108.9454 110.2834 109.988 110.3891 109.7388 107.4852 109.0411 108.9271 109.9273 109.6848 109.8819 109.3613 109.0398 109.8447 108.939 109.9455 109.6691 109.3848 109.0413 108.8647 110.0327 109.605 109.9439 109.3345 109.0408 108.7762 110.0543 109.6937 109.9017 109.3554 111.8865 110.3908 111.0206 108.153 108.684 106.5133 109.0435 108.9258 109.9297 109.7229 109.8489 109.3532 109.0442 109.8252 108.8884 109.9705 109.7183 109.3757 110.5383 110.5469 108.3294 110.1791 108.5581 108.6232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 7 10 10 10 9 9 9 13 13 13 11 11 11 34 34 34 15 15 15 14 14 14 4 4 4 12 12 12 16 16 16 4 4 4 7 7 7 16 16 16 1 1 1 19 19 19 20 20 20 2 2 2 23 23 23 24 24 24 3 3 3 30 30 30 31 31 31 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 6 6 6 14 14 14 15 15 15 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 6 17 18 9 19 20 8 21 22 11 23 24 10 25 26 14 30 31 7 12 16 13 32 33 35 36 37 1 17 18 1 17 18 1 17 18 27 28 29 27 28 29 27 28 29 2 21 22 2 21 22 2 21 22 3 25 26 3 25 26 3 25 26 5 32 33 5 32 33 5 32 33 -179.1468 -57.8439 60.5338 -179.9986 60.3279 -59.481 179.0379 -60.418 59.3771 179.9934 -60.4665 59.3346 179.0387 -61.3665 58.4188 -179.9982 60.2814 -59.5183 178.8097 -59.8397 59.2881 179.0438 -60.3906 59.3508 -61.3355 60.9285 179.8387 -179.0344 59.7273 -58.5616 61.2285 -60.0098 -178.2987 -60.4156 178.3461 60.0572 178.4592 57.9599 -59.9252 -62.1355 177.3652 59.4801 59.8535 -60.6458 -178.5308 -60.8739 178.644 58.3337 58.3293 -62.1528 177.5369 178.5807 58.0986 -62.2118 59.1246 -59.9 179.838 -59.9553 -178.98 60.758 179.8378 60.8131 -59.4489 -60.8795 178.6442 58.2984 58.3463 -62.13 177.5242 178.591 58.1147 -62.2311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 44932 LenC2= 8053 LenP2D= 25271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.09D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00250 0.00253 0.00376 0.00517 0.00556 0.00610 0.01056 0.01398 0.01405 0.01411 0.01430 0.01613 0.02025 0.04545 0.04953 0.05399 0.05417 0.05458 0.05529 0.05592 0.05609 0.05729 0.05966 0.06014 0.06033 0.06047 0.06056 0.06071 0.06217 0.06451 0.07703 0.07871 0.10049 0.10582 0.10988 0.11036 0.11081 0.11116 0.11151 0.11169 0.11558 0.13344 0.13572 0.13620 0.13651 0.13665 0.13758 0.14125 0.15942 0.15988 0.16017 0.16032 0.16125 0.16431 0.16621 0.17750 0.20045 0.21698 0.22006 0.22021 0.22157 0.22305 0.22777 0.24947 0.25069 0.25277 0.26194 0.30225 0.30385 0.30827 0.31094 0.31548 0.33994 0.34016 0.34077 0.34097 0.34101 0.34108 0.34117 0.34146 0.34160 0.34174 0.34177 0.34186 0.34189 0.34216 0.34235 0.34305 0.34313 0.34395 0.34509 0.34616 0.36758 0.38883 0.40876 0.41554 0.42040 0.42156 0.42206 0.42309 0.42400 0.44093 0.46911 0.52833 RFO step: Lambda=-3.99959616D-08. 1 2 3 0.00163270 0.00000266 0.00000000 0.00000083 0.00000001 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.76824 2.76164 2.76774 2.76476 2.76941 2.76800 2.80163 1.87086 2.76881 2.75803 2.89883 2.89917 2.09940 2.10067 2.09814 2.87794 2.10008 2.10320 2.10543 2.10020 2.87765 2.10025 2.10556 2.10021 2.10650 2.08572 2.09288 2.08995 2.87586 2.10021 2.10694 2.10570 2.10126 2.09986 2.10233 2.08153 1.99608 1.97441 1.95534 1.89049 1.95262 1.81889 1.96098 1.91371 1.96394 1.88651 1.91634 1.86013 1.93481 1.94088 1.91427 1.91567 1.89788 1.87585 1.93415 1.92965 1.90518 1.92357 1.89545 1.87767 1.92726 1.93203 1.92445 1.90586 1.89660 1.88699 1.93499 1.92218 1.90451 1.92026 1.89495 1.89195 1.93532 1.91608 1.90550 1.92057 1.89451 1.93040 1.94437 1.92694 1.88101 1.88879 1.89060 1.89432 1.93571 1.91726 1.90864 1.91425 1.89365 1.89569 1.91382 1.93543 1.91791 1.90560 1.89543 1.94734 1.94954 1.85515 1.89683 1.90874 1.90540 -2.80002 -0.71780 1.39586 2.77631 0.69591 -1.40671 2.93591 -1.24632 0.85478 -2.95657 -0.86961 1.22801 -3.05940 -0.96792 1.12539 3.13244 1.03535 -1.05790 -2.92150 -0.79035 1.34579 3.05198 -1.13511 0.95795 -1.07116 1.05593 3.13257 -2.95903 1.22863 -0.85545 1.19496 -0.90057 -2.98465 -0.92412 -3.01965 1.17946 -3.01611 1.17539 -0.92605 -0.96957 -3.06125 1.12049 1.13242 -0.95926 -3.06071 -1.34120 2.83925 0.75657 0.75766 -1.34507 2.85543 2.83798 0.73525 -1.34744 1.45081 -0.65922 -2.73678 -0.65526 -2.76530 1.44033 -2.73257 1.44058 -0.63698 -1.44314 2.74651 0.66936 0.67071 -1.42284 2.78320 2.74533 0.65178 -1.42536 0.00001 -0.00003 0.00000 0.00002 0.00002 0.00001 0.00004 0.00000 -0.00001 0.00005 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00003 -0.00002 0.00002 0.00003 0.00002 -0.00013 0.00001 -0.00001 -0.00005 0.00008 0.00000 0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 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-0.00006 -0.00006 0.00003 0.00008 0.00007 0.00016 0.00001 0.00000 0.00010 0.00012 0.00012 0.00012 0.00012 0.00013 0.00012 0.00012 0.00013 0.00013 -0.00009 0.00000 -0.00006 -0.00014 -0.00005 -0.00011 -0.00011 -0.00002 -0.00008 0.00005 -0.00002 0.00002 0.00002 0.00003 0.00003 0.00009 0.00000 0.00001 0.00008 -0.00002 -0.00001 -0.00001 -0.00004 -0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 -0.00002 -0.00008 -0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00009 -0.00010 -0.00014 -0.00008 -0.00005 -0.00014 0.00003 -0.00008 0.00010 0.00000 0.00007 0.00003 0.00001 -0.00008 -0.00002 -0.00005 0.00009 0.00005 0.00002 0.00000 -0.00003 -0.00002 -0.00003 0.00003 -0.00005 0.00003 0.00001 -0.00001 -0.00001 0.00005 0.00003 -0.00006 0.00008 -0.00010 -0.00001 0.00007 0.00001 -0.00007 0.00006 -0.00007 0.00000 0.00001 0.00009 0.00005 -0.00005 -0.00008 -0.00003 0.00003 0.00003 -0.00003 -0.00001 -0.00002 0.00001 0.00004 0.00007 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0.00024 -0.00015 -0.00014 0.00000 0.00001 -0.00019 0.00008 0.00009 0.00011 -0.00009 0.00000 0.00006 0.00004 -0.00004 -0.00003 -0.00013 0.00011 0.00011 0.00007 -0.00002 0.00005 -0.00016 -0.00005 0.00013 -0.00007 0.00005 -0.00006 0.00000 -0.00005 0.00007 0.00001 -0.00008 0.00010 -0.00006 -0.00003 0.00006 0.00001 -0.00008 0.00006 -0.00002 -0.00002 -0.00002 0.00006 0.00008 -0.00004 -0.00002 -0.00006 0.00003 -0.00001 -0.00004 -0.00004 0.00003 0.00002 -0.00005 0.00003 -0.00001 0.00000 0.00005 -0.00002 0.00000 -0.00001 -0.00001 -0.00004 0.00002 0.00004 0.00195 0.00197 0.00210 -0.00226 -0.00243 -0.00240 0.00030 0.00027 0.00019 -0.00113 -0.00096 -0.00104 -0.00038 -0.00026 -0.00034 0.00050 0.00052 0.00053 -0.00280 -0.00275 -0.00264 0.00039 0.00038 0.00037 -0.00010 -0.00015 -0.00011 0.00027 0.00022 0.00018 0.00024 0.00018 0.00015 0.00024 0.00018 0.00015 0.00003 0.00005 0.00004 -0.00009 -0.00006 -0.00007 -0.00014 -0.00011 -0.00012 -0.00038 -0.00034 -0.00024 -0.00020 -0.00017 -0.00006 -0.00033 -0.00029 -0.00019 0.00008 0.00000 0.00000 -0.00003 -0.00011 -0.00011 -0.00001 -0.00010 -0.00009 0.00017 0.00017 0.00016 0.00016 0.00016 0.00015 0.00018 0.00018 0.00017 2.76825 2.76158 2.76774 2.76480 2.76946 2.76804 2.80160 1.87087 2.76881 2.75806 2.89889 2.89916 2.09944 2.10064 2.09809 2.87791 2.10005 2.10322 2.10546 2.10020 2.87757 2.10024 2.10558 2.10020 2.10651 2.08573 2.09284 2.08991 2.87578 2.10020 2.10695 2.10573 2.10124 2.09986 2.10233 2.08151 1.99632 1.97426 1.95519 1.89048 1.95263 1.81870 1.96105 1.91380 1.96404 1.88642 1.91634 1.86019 1.93485 1.94084 1.91424 1.91553 1.89799 1.87596 1.93422 1.92963 1.90523 1.92342 1.89540 1.87781 1.92719 1.93208 1.92439 1.90586 1.89655 1.88706 1.93500 1.92210 1.90460 1.92020 1.89492 1.89201 1.93533 1.91599 1.90556 1.92055 1.89449 1.93038 1.94442 1.92702 1.88097 1.88877 1.89053 1.89436 1.93570 1.91722 1.90861 1.91428 1.89367 1.89564 1.91385 1.93542 1.91791 1.90565 1.89541 1.94734 1.94953 1.85514 1.89680 1.90875 1.90544 -2.79807 -0.71584 1.39796 2.77405 0.69347 -1.40911 2.93621 -1.24605 0.85497 -2.95769 -0.87057 1.22697 -3.05978 -0.96818 1.12506 3.13294 1.03588 -1.05737 -2.92431 -0.79310 1.34315 3.05238 -1.13473 0.95832 -1.07126 1.05578 3.13245 -2.95876 1.22884 -0.85528 1.19520 -0.90039 -2.98450 -0.92388 -3.01947 1.17960 -3.01609 1.17544 -0.92601 -0.96966 -3.06131 1.12042 1.13228 -0.95937 -3.06082 -1.34158 2.83891 0.75633 0.75746 -1.34524 2.85537 2.83765 0.73495 -1.34763 1.45090 -0.65923 -2.73678 -0.65529 -2.76541 1.44022 -2.73258 1.44049 -0.63707 -1.44296 2.74668 0.66952 0.67087 -1.42268 2.78335 2.74551 0.65196 -1.42519 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000011 0.005075 0.001633 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.018953e-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 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 7 8 9 10 11 13 6 34 14 15 7 12 16 17 18 9 19 20 21 22 11 23 24 25 26 27 28 29 14 30 31 32 33 35 36 37 1.4649 1.4614 1.4646 1.463 1.4655 1.4648 1.4826 0.99 1.4652 1.4595 1.534 1.5342 1.111 1.1116 1.1103 1.5229 1.1113 1.113 1.1141 1.1114 1.5228 1.1114 1.1142 1.1114 1.1147 1.1037 1.1075 1.106 1.5218 1.1114 1.1149 1.1143 1.1119 1.1112 1.1125 1.1015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 7 9 11 6 14 4 4 4 7 7 12 1 1 1 6 6 17 1 1 1 9 9 19 2 2 2 8 8 21 2 2 2 11 11 23 3 3 3 10 10 25 6 6 6 27 27 28 3 3 3 14 14 30 5 5 5 13 13 32 5 5 5 35 35 36 1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 8 10 13 34 15 7 12 16 12 16 16 6 17 18 17 18 18 9 19 20 19 20 20 8 21 22 21 22 22 11 23 24 23 24 24 10 25 26 25 26 26 27 28 29 28 29 29 14 30 31 30 31 31 13 32 33 32 33 33 35 36 37 36 37 37 114.367 113.1256 112.0326 108.317 111.8768 104.2146 112.3556 109.6476 112.5254 108.0893 109.7984 106.5776 110.8565 111.2044 109.6796 109.7598 108.7406 107.4784 110.8187 110.561 109.1585 110.2127 108.6013 107.5828 110.424 110.6973 110.2627 109.1979 108.6673 108.1167 110.8669 110.1327 109.1201 110.023 108.5726 108.4008 110.8857 109.7831 109.1768 110.0404 108.5476 110.6037 111.404 110.4056 107.774 108.2195 108.3232 108.5366 110.908 109.851 109.3571 109.6785 108.4979 108.6152 109.6536 110.8917 109.8882 109.1829 108.5999 111.5741 111.7005 106.2922 108.6806 109.3626 109.1714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 7 7 7 10 10 10 9 9 9 13 13 13 11 11 11 34 34 34 15 15 15 14 14 14 4 4 4 12 12 12 16 16 16 4 4 4 7 7 7 16 16 16 1 1 1 19 19 19 20 20 20 2 2 2 23 23 23 24 24 24 3 3 3 30 30 30 31 31 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 6 6 6 14 14 14 15 15 15 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 6 17 18 9 19 20 8 21 22 11 23 24 10 25 26 14 30 31 7 12 16 13 32 33 35 36 37 1 17 18 1 17 18 1 17 18 27 28 29 27 28 29 27 28 29 2 21 22 2 21 22 2 21 22 3 25 26 3 25 26 3 25 26 5 32 33 5 32 33 5 32 -160.4296 -41.1272 79.9767 159.0708 39.8725 -80.5987 168.2154 -71.4088 48.9753 -169.3988 -49.825 70.3599 -175.2906 -55.4578 64.4804 179.4756 59.3214 -60.6131 -167.3898 -45.2839 77.1081 174.8658 -65.0371 54.8863 -61.3732 60.5004 179.483 -169.5401 70.395 -49.014 68.466 -51.5988 -171.0078 -52.9483 -173.0131 67.5779 -172.8106 67.3451 -53.0588 -55.5523 -175.3966 64.1995 64.8828 -54.9616 -175.3655 -76.8452 162.6772 43.3484 43.4107 -77.0669 163.6042 162.604 42.1265 -77.2024 83.1255 -37.7708 -156.806 -37.5438 -158.4401 82.5247 -156.5645 82.5392 -36.496 -82.6856 157.3632 38.3517 38.4286 -81.5226 159.4659 157.2956 37.3444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.10399999999993 AuxInfo=1/0/N:12,15,14,13,11,10,9,8,7,6,4,5,3,2,1/rA:37OOOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s1s6;s1;s2s8;s2;s3s10;s6;s3;s5s13;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.797665 0.000000 4.711894 2.780746 0.000000 3.635784 6.264666 7.464840 0.000000 5.359066 4.733777 2.797904 6.729539 0.000000 2.399134 4.969655 6.129806 1.426820 5.650663 0.000000 1.423632 4.109586 5.893263 2.392103 6.029562 1.523431 0.000000 1.420323 2.394052 4.944783 4.741096 6.149842 3.684361 2.349979 0.000000 2.392306 1.422529 4.096750 6.011618 5.925979 4.786517 3.680047 1.516657 0.000000 4.100680 1.420812 2.394001 7.576183 4.976512 6.229332 5.468929 3.679165 2.350120 0.000000 4.964944 2.392623 1.422543 8.116106 4.108943 6.785719 6.236354 4.781908 3.679643 1.516563 0.000000 2.905979 4.796490 5.324339 2.398627 4.331086 1.521158 2.516014 4.208239 5.054431 5.961209 6.177991 0.000000 5.911659 4.101181 1.420714 8.294793 2.393980 7.038796 6.964734 6.225874 5.468378 3.679050 2.350123 6.000413 0.000000 6.137350 4.954293 2.392521 7.947893 1.422522 6.766048 7.022917 6.765494 6.226472 4.781748 3.679595 5.567036 1.516496 0.000000 6.015753 5.903507 4.100816 6.682342 1.420685 5.762207 6.472066 7.020668 6.963524 6.234685 5.468087 4.360008 3.679008 2.350123 0.000000 2.660928 5.192196 6.248662 2.058008 5.876519 1.095782 2.160245 3.992239 4.911152 6.325313 6.960116 2.150676 7.213399 6.871320 5.903378 0.000000 2.077019 4.285748 6.095448 2.651228 6.136882 2.165602 1.097340 2.599281 3.999896 5.701806 6.354493 2.769307 7.070189 7.201527 6.644802 3.072396 0.000000 2.073101 4.746351 6.768240 2.631994 7.075134 2.157090 1.096983 2.615719 4.007883 6.065977 7.006831 3.463683 7.917490 8.018479 7.498368 2.493265 1.769432 0.000000 2.056433 2.634087 5.130425 4.883044 6.205481 3.988417 2.596870 1.096168 2.149849 3.970449 4.882344 4.343406 6.289109 6.898603 7.135315 4.546725 2.361068 2.982247 0.000000 2.068328 3.343218 5.948319 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8.496797 8.330688 7.262718 6.323637 5.129449 4.134798 2.715495 1.112505 6.530140 7.743453 8.566463 8.571058 9.510913 9.337322 8.169528 7.108547 8.289540 6.488723 6.800518 4.945853 4.359534 5.378245 4.326599 4.752847 2.542587 3.029536 6.636078 1.806743 0.000000 6.278582 6.695942 4.951583 5.419787 2.060434 4.882094 6.120140 7.378470 7.501800 6.938937 6.239873 3.585742 4.485160 3.346363 1.101497 5.016928 6.264467 7.022773 7.424228 8.340781 8.569466 7.401922 6.840916 8.027237 6.281050 6.972406 3.689777 2.695046 3.843495 4.474558 5.398666 3.693840 3.663719 4.847888 1.805453 1.804385 0.000000 0.4903237 0.3432099 0.2093382 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= 191 191 191 191 191 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 44932 LenC2= 8111 LenP2D= 25514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.78D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 193 193 193 193 193 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -769.014077030305 -769.074530517410 -0.060453487105 -769.287033625875 -0.212503108465 -769.301586155229 -0.014552529354 -769.305947636578 -0.004361481349 -769.306066927882 -0.000119291304 -769.306075977483 -0.000009049601 -769.306080397806 -0.000004420323 -769.306080526894 -0.000000129089 -769.306080605995 -0.000000079100 -769.306080628622 -0.000000022628 -769.306080631999 -0.000000003376 -769.306080632028 -0.000000000029 -769.306080632036 -0.000000000008 -769.306080632 14 7.669131303306e+02 -3.966529052304e+03 1.348472074617e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 402653184 MDV= 223621255 LenX= 223621255 LenY= 223583178 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.09845679e+00 2.99426400e-01 4.82576320e-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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014290383 -0.012569779 0.019573701 0.001802284 -0.016570027 -0.022086022 0.016116682 -0.005897146 0.022174098 0.030766581 0.006335917 -0.015171898 0.015696009 0.010654340 -0.020152054 -0.022399113 0.002171844 0.000398990 0.013963988 -0.007646375 -0.000243893 -0.010619018 0.008635981 -0.003654474 0.011516753 -0.003950999 0.003472028 -0.011358676 -0.005896115 0.004155059 0.009264794 0.007927704 -0.004102913 -0.009561677 -0.001008597 0.001474024 -0.000614287 -0.012777103 -0.004016188 -0.002858665 0.011491886 0.003508688 0.007292918 -0.008101232 -0.000336968 -0.004069462 0.005931490 0.010744016 0.001409442 -0.003576790 -0.010796058 0.011059878 0.003709453 0.003074810 0.000458221 0.003547042 -0.011579987 0.009046700 0.009634415 0.001743827 0.003154123 0.013409626 -0.002147779 0.003063731 0.002653801 0.011615858 -0.003225163 0.002186448 0.011841395 -0.004822445 0.012974942 -0.002058050 -0.001076528 0.004110765 -0.011743848 -0.010607721 0.008722848 0.002391713 -0.005523488 0.003560637 0.000671834 -0.000253766 -0.008098880 0.004899050 0.000641752 0.002288676 -0.006349305 -0.003956100 -0.002091397 -0.011617523 -0.013722167 0.001755231 0.002392926 -0.012614008 -0.005143979 -0.001619950 -0.003473487 0.001088733 0.011962574 0.003117585 -0.014634802 0.002978032 -0.000183494 -0.004052427 0.012017220 -0.008289887 -0.010676808 -0.000295864 0.005148093 -0.000099323 -0.003117070 0.030766581 0.009298891 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -769.329203215105 -769.329218184957 -0.000014969852 -769.329217975050 0.000000209907 -769.329218444177 -0.000000469127 -769.329218451966 -0.000000007789 -769.329218452889 -0.000000000923 -769.329218452910 -0.000000000021 -769.329218452928 -0.000000000018 -769.329218453 8 7.657047839409e+02 -3.953855243995e+03 1.342967562292e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 402653184 MDV= 223621255 LenX= 223621255 LenY= 223583178 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 -18.756299 -18.753752 -18.751790 -18.746986 -18.742923 -9.940810 -9.939965 -9.939566 -9.939203 -9.937287 -9.936189 -9.933673 -9.932238 -9.923951 -9.863116 -0.934711 -0.928140 -0.920248 -0.913863 -0.905910 -0.709952 -0.692013 -0.669365 -0.641610 -0.603043 -0.594511 -0.546504 -0.536403 -0.533024 -0.510267 -0.453226 -0.450464 -0.447477 -0.437758 -0.416856 -0.410304 -0.407310 -0.399015 -0.388921 -0.387799 -0.376538 -0.372606 -0.359215 -0.346614 -0.342661 -0.336432 -0.330743 -0.323743 -0.314978 -0.300505 -0.297139 -0.266622 -0.263041 -0.258318 -0.257351 -0.250595 -0.205495 -0.202944 -0.197952 -0.191025 -0.186640 0.045497 0.051798 0.064346 0.068204 0.080196 0.091080 0.093637 0.098216 0.104926 0.109647 0.122328 0.124425 0.129735 0.136018 0.140040 0.148337 0.155451 0.162273 0.163428 0.167390 0.167549 0.174094 0.182980 0.187790 0.190254 0.195597 0.199292 0.202383 0.208972 0.212267 0.219084 0.221111 0.225615 0.233104 0.242943 0.245317 0.250812 0.265162 0.287891 0.292812 0.304092 0.311092 0.317147 0.325532 0.327295 0.334821 0.339563 0.346133 0.349496 0.356151 0.360763 0.372271 0.387494 0.391562 0.396361 0.404495 0.426782 0.433863 0.441870 0.458316 0.483623 0.495023 0.508060 0.515157 0.534797 0.565566 0.664755 0.669986 0.743374 0.745431 0.760208 0.786782 0.795329 0.827508 0.843000 0.853842 0.871559 0.887307 0.894257 0.907541 0.914774 0.921452 0.939298 0.944467 0.947860 0.955397 0.962595 0.973887 0.975793 0.989195 0.995159 1.022948 1.033938 1.040140 1.042784 1.052094 1.056262 1.085497 1.100668 1.111455 1.119916 1.122673 1.153696 1.165579 1.179389 1.186264 1.210818 1.223193 1.268935 1.335560 1.350097 1.382672 1.405004 1.677759 1.731492 1.753272 1.778214 1.786136 22.465779 22.486611 22.505416 22.523091 22.536463 22.574553 22.593398 22.618844 22.642135 22.663328 41.508518 41.523110 41.534022 41.545060 41.551480 29.118458 29.117907 29.117883 29.118065 29.119036 15.958800 15.958447 15.958718 15.958351 15.958603 15.958538 15.960436 15.958926 15.958363 15.956168 2.395248 2.439227 2.499622 2.541493 2.571915 1.555079 1.619825 1.670918 1.704965 1.622515 1.561152 1.688001 1.545834 1.469467 1.539119 1.304600 1.303761 1.338119 1.391603 1.290765 1.179704 1.385151 1.230913 1.337244 1.243893 1.400487 1.287801 1.425064 1.335341 1.354219 1.321066 1.321173 1.286007 1.474826 1.270652 1.410849 2.172374 2.080386 2.089949 2.065479 2.014969 2.084142 2.152981 2.151792 2.241644 2.304358 1.734414 1.655998 1.699182 1.563188 1.449056 1.562691 1.581179 1.477781 1.531759 1.460914 1.494288 1.259388 1.360715 1.535798 1.476558 1.327802 1.531645 1.398910 1.452244 1.388207 1.446927 1.170877 1.250592 1.403140 1.368197 1.424024 1.445605 1.399663 1.382374 1.502801 1.446666 1.428647 1.244678 1.604386 1.396300 1.423275 1.331133 1.656327 1.561617 1.520082 1.614215 1.735541 1.798789 1.463149 1.673061 2.048621 2.085194 1.903850 1.859164 2.012018 1.735662 1.731268 1.792549 1.678016 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2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13237 0.85942 0.94186 0.91437 1.22876 0.98888 1.19912 0.40095 0.20456 0.41444 1.13240 0.85937 0.94562 0.91499 0.93875 1.28002 1.19118 0.15242 0.43906 0.41521 1.13241 0.85935 0.94675 0.91684 1.24000 0.97492 1.19155 0.40367 0.18408 0.41884 1.13237 0.85948 0.94439 0.92086 1.14411 0.98484 1.30285 0.43789 0.22870 0.51554 1.13241 0.85937 0.94702 0.91131 1.13221 1.05488 1.21803 0.33528 0.25179 0.42885 1.17448 0.81408 0.74796 0.53273 0.79322 0.81865 0.91768 0.04117 0.06921 0.16002 1.17443 0.81414 0.75032 0.59503 0.86926 0.82151 0.89131 0.13771 0.03496 0.16019 1.17441 0.81416 0.74758 0.60317 0.91909 0.75072 0.91976 0.11672 0.03702 0.15859 1.17441 0.81416 0.74752 0.60205 0.79086 0.90369 0.89463 0.02152 0.14441 0.15198 1.17440 0.81417 0.74691 0.60458 0.74434 0.92944 0.91767 0.01331 0.14489 0.15645 1.17441 0.81417 0.74689 0.60515 0.93454 0.74836 0.90759 0.14243 0.02328 0.15247 1.17424 0.81434 0.72679 0.68578 0.88688 0.91665 0.91387 0.14170 0.22650 0.19966 1.17440 0.81417 0.74732 0.60144 0.86521 0.82430 0.90210 0.12594 0.03263 0.14896 1.17442 0.81417 0.74687 0.60770 0.79186 0.86960 0.92624 0.08464 0.07704 0.16445 1.17437 0.81435 0.74871 0.65863 0.95278 0.77757 0.89877 0.20510 0.09494 0.17217 0.51610 0.28531 0.51311 0.29899 0.51398 0.27462 0.51052 0.29009 0.51338 0.30600 0.51313 0.31246 0.51024 0.28364 0.50976 0.28366 0.51349 0.31202 0.50980 0.28104 0.51331 0.31399 0.50112 0.21550 0.51181 0.30157 0.50793 0.28182 0.50962 0.27753 0.51306 0.31593 0.51317 0.30901 0.50972 0.28417 0.49026 0.17022 0.51205 0.28293 0.51255 0.28845 0.51440 0.25702 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.284723 -0.269004 -0.268403 -0.471030 -0.271147 -0.069198 -0.248859 -0.241216 -0.245223 -0.246156 -0.249282 -0.686419 -0.236479 -0.256986 -0.497405 0.198595 0.187903 0.211395 0.199391 0.180621 0.174412 0.206116 0.206577 0.174495 0.209164 0.172700 0.283379 0.186616 0.210247 0.212854 0.171009 0.177829 0.206116 0.339521 0.205016 0.198994 0.228579 0.00000 -1.40839544e+00 2.02365569e-01 2.50594078e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5798 0.5144 0.6369 3.6722 -89.9348 -71.1698 -93.1631 4.2312 0.3983 -3.3760 -5.1789 13.5861 -8.4072 4.2312 0.3983 -3.3760 -109.3239 -12.0133 -2.1358 2.6526 20.1895 -0.6984 -4.2569 3.5381 18.7304 1.9776 -3811.4119 -2387.9752 -220.7991 28.6650 62.3779 -165.2934 -1.8436 6.2819 1.1649 -942.8887 -665.0696 -503.0086 -41.4788 -16.7657 -46.5633 0 -769.3292185 4.259E-9 1.96E-5 -3.85039,10.1009502,-6.2505602,3.1458276,0.2961518,-2.509939 C01 [X(C10H22O5)] -1.4083954 0.2023656 0.2505941 @ 0.000008955 0.000045190 0.000018229 0.000008499 0.000008223 -0.000017704 0.000000479 -0.000011637 0.000014050 0.000048996 0.000010502 -0.000036507 -0.000005709 0.000041668 -0.000027932 -0.000084268 0.000005341 0.000020884 0.000045370 0.000001460 -0.000042116 -0.000033557 -0.000033968 0.000005656 0.000013667 -0.000016820 0.000000408 -0.000044998 -0.000032845 0.000010234 0.000029791 0.000041194 -0.000015572 0.000027460 -0.000013358 -0.000002256 0.000001765 -0.000036813 -0.000006610 0.000006221 0.000029434 -0.000003272 0.000014264 -0.000064550 0.000030007 0.000005800 -0.000002320 0.000002252 -0.000003871 -0.000001891 0.000016131 -0.000023016 -0.000007952 0.000018710 0.000008373 0.000004303 0.000008186 -0.000001942 0.000010779 0.000002194 -0.000004766 0.000000834 0.000002266 -0.000002959 0.000002386 -0.000005895 0.000000135 0.000009298 -0.000005601 0.000003467 -0.000002305 -0.000006293 -0.000010147 -0.000003620 0.000002939 -0.000002841 -0.000010914 0.000000707 -0.000002426 0.000004773 0.000000649 0.000004320 0.000020548 -0.000006703 -0.000008037 0.000001212 0.000015526 0.000002652 -0.000001721 0.000005920 0.000002719 -0.000000114 0.000000028 -0.000003617 -0.000008537 -0.000006229 -0.000003032 -0.000009646 -0.000010356 0.000002481 -0.000000505 0.000024416 -0.000001566 0.000000778 -0.000009385 0.000006662 0.000009351 -0.000000816 -0.000005324 0.000012241 0.000003858 200.10399999999993 AuxInfo=1/0/N:12,15,14,13,11,10,9,8,7,6,4,5,3,2,1/rA:37OOOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s1s6;s1;s2s8;s2;s3s10;s6;s3;s5s13;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000100871 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C10H22O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.10399999999993 0 1 AuxInfo=1/0/N:12,15,14,13,11,10,9,8,7,6,4,5,3,2,1/rA:37OOOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s1s6;s1;s2s8;s2;s3s10;s6;s3;s5s13;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22313.inp" -scrdir="/scratch/" chk=000100871-Freq.chk nprocshared=4 mem=3GB #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 000100871 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000201 0.000044 0.081836 0.028394 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.905620e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1075.8536838238 194 448 194 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.10399999999993 AuxInfo=1/0/N:12,15,14,13,11,10,9,8,7,6,4,5,3,2,1/rA:37OOOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s1s6;s1;s2s8;s2;s3s10;s6;s3;s5s13;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.964326 0.000000 4.887162 3.059344 0.000000 3.656371 6.110425 6.982433 0.000000 5.768665 5.294778 3.064923 6.092084 0.000000 2.404441 4.788469 5.647911 1.482560 5.159463 0.000000 1.464892 4.081853 5.768034 2.380763 5.994898 1.533997 0.000000 1.461395 2.410827 5.107766 4.831395 6.566784 3.728210 2.459283 0.000000 2.406643 1.464624 4.262096 5.994249 6.348252 4.697779 3.725348 1.522939 0.000000 4.168636 1.463048 2.423942 7.279271 5.271213 5.881830 5.382122 3.740167 2.443113 0.000000 4.999889 2.417633 1.465507 7.556633 4.348157 6.223964 5.984936 4.789258 3.748371 1.522789 0.000000 2.994802 4.410572 4.572924 2.506373 3.701913 1.534173 2.551467 4.159073 4.787775 5.321672 5.307070 0.000000 6.004225 4.305980 1.464761 7.520081 2.426176 6.334939 6.656732 6.309944 5.609273 3.751053 2.429769 5.020523 0.000000 6.333114 5.269477 2.424635 7.290778 1.465191 6.192369 6.847388 6.949932 6.406287 4.842080 3.753555 4.823387 1.521841 0.000000 6.428427 6.456723 4.304089 6.155313 1.459486 5.396872 6.515183 7.442549 7.340374 6.471044 5.679828 4.063926 3.745581 2.422910 0.000000 2.564266 5.075714 5.784978 2.130680 5.369589 1.110954 2.155382 4.014150 4.822129 6.019533 6.470830 2.177728 6.568452 6.293813 5.438016 0.000000 2.130998 4.036002 5.819686 2.704691 6.031615 2.176551 1.111628 2.614823 3.912801 5.425729 5.890134 2.737060 6.588154 6.920930 6.696884 3.079361 0.000000 2.134294 4.928700 6.808041 2.521073 7.044882 2.176580 1.110289 2.908948 4.306481 6.243787 6.980075 3.501531 7.745201 7.909343 7.470415 2.539133 1.805971 0.000000 2.127234 2.520166 5.237891 4.857931 6.574989 3.924030 2.605252 1.111314 2.159917 3.967161 4.793811 4.184826 6.284569 7.032950 7.551363 4.480037 2.267810 3.139790 0.000000 2.125283 3.368287 6.144890 5.238984 7.628478 4.300933 2.906445 1.112967 2.174693 4.592563 5.774982 5.013139 7.390681 8.013802 8.439126 4.480797 3.159003 2.935447 1.806316 0.000000 3.365848 2.127282 4.996058 6.941311 7.322142 5.713622 4.601393 2.176221 1.114147 2.810705 4.213375 5.856873 6.338889 7.274441 8.375442 5.853321 4.694079 5.045294 2.621479 2.413170 0.000000 2.516594 2.128587 4.256992 6.108630 6.322668 4.731878 3.974848 2.160473 1.111379 2.640004 3.996939 4.889314 5.684070 6.304825 7.173960 4.598612 4.431417 4.496176 3.064982 2.621645 1.808076 0.000000 4.180299 2.129344 2.498126 7.324334 5.272632 5.863396 5.503762 3.990164 2.648214 1.111403 2.159355 5.386204 3.934773 4.764464 6.304882 5.794645 5.762128 6.314208 4.479646 4.760898 3.120748 2.356101 0.000000 4.915437 2.122303 3.362021 8.193513 6.304023 6.822629 6.157924 4.203195 2.797581 1.114218 2.173079 6.348918 4.569902 5.778197 7.538484 6.974280 6.143560 6.937771 4.378415 4.893956 2.710452 3.093108 1.807079 0.000000 5.057148 2.493301 2.131709 7.377031 4.433296 6.161784 5.847746 4.749735 3.945352 2.160071 1.111381 5.190256 2.671488 4.075851 5.853887 6.593329 5.549486 6.864392 4.497155 5.768135 4.375033 4.454674 3.053845 2.657530 0.000000 6.051144 3.357894 2.120406 8.660602 4.982923 7.319740 7.084685 5.762057 4.587279 2.173674 1.114712 6.377050 2.727571 4.108535 6.294686 7.524217 6.990941 8.064024 5.779464 6.689634 4.876914 4.773027 2.657213 2.378463 1.807180 0.000000 2.650749 3.498061 3.535685 3.455530 3.238465 2.182572 2.778542 3.692368 4.005537 4.276075 4.274784 1.103716 4.153026 4.107870 3.864087 2.554987 3.008172 3.828632 3.820018 4.658522 5.093707 4.058544 4.307542 5.332314 4.275529 5.338893 0.000000 3.943501 5.282060 4.878896 2.848739 3.335032 2.195543 3.516312 5.189271 5.713080 6.013006 5.845848 1.107507 5.119113 4.592135 3.318447 2.505153 3.786158 4.350756 5.278876 6.024321 6.807646 5.683983 5.964713 7.089430 5.809066 6.851277 1.786352 0.000000 3.495326 4.578529 4.840042 2.723007 3.880875 2.181742 2.844465 4.399908 5.113461 5.577097 5.416553 1.105955 5.113109 5.071218 4.406658 3.098212 2.579180 3.798277 4.137281 5.282707 6.105897 5.432741 5.847230 6.544281 5.072462 6.484027 1.790147 1.794392 0.000000 6.021209 4.350377 2.131338 7.284312 2.511203 6.222156 6.493953 6.263717 5.738759 4.068744 2.701432 4.840208 1.111384 2.161570 3.941781 6.637351 6.249014 7.601899 6.047380 7.370106 6.453042 6.006736 4.497186 4.847630 2.462781 3.123122 4.102701 5.013361 4.692265 0.000000 6.937994 4.936774 2.120793 8.627212 3.363464 7.421057 7.679988 7.118714 6.254856 4.111242 2.697065 6.130236 1.114943 2.168373 4.561649 7.623658 7.599364 8.759527 7.096709 8.174136 6.858225 6.314880 4.290592 4.730335 3.027254 2.517081 5.239290 6.222139 6.210839 1.806807 0.000000 7.431139 6.288511 3.363550 8.189161 2.118171 7.176105 7.890557 8.035411 7.474957 5.779372 4.562417 5.758918 2.170575 1.114290 2.723664 7.293785 7.919053 8.956696 8.071090 9.108009 8.308580 7.388822 5.729428 6.640536 4.823848 4.725064 5.134092 5.424244 5.925133 2.650115 2.373352 0.000000 6.248858 5.322020 2.506004 7.412448 2.131935 6.224966 6.902251 6.930605 6.292040 4.775719 3.927876 5.012794 2.159736 1.111937 2.661115 6.132078 7.143707 7.908808 7.186596 7.934526 7.168034 6.001132 4.444665 5.720367 4.506340 4.242945 4.225859 4.745364 5.478534 3.058183 2.646713 1.807882 0.000000 4.399602 6.674854 7.140482 0.990016 5.822104 2.025011 3.245439 5.644935 6.695410 7.743025 7.867327 2.582863 7.520627 7.113086 5.688113 2.497226 3.527715 3.487759 5.668254 6.133342 7.693822 6.754912 7.750810 8.718320 7.701627 8.948891 3.636622 2.531106 2.803279 7.286735 8.634829 7.929487 7.255728 0.000000 6.266613 6.462200 4.359020 6.193229 2.134836 5.334023 6.481091 7.356342 7.191183 6.407144 5.799635 4.194796 4.079624 2.719881 1.111196 5.148913 6.839613 7.373670 7.627411 8.291806 8.238294 6.860597 6.054679 7.484215 6.157256 6.403141 3.911457 3.428009 4.785794 4.515305 4.858283 3.153080 2.479928 5.758688 0.000000 7.522775 7.369438 4.957699 7.166444 2.137404 6.480758 7.606649 8.496796 8.330687 7.262717 6.323636 5.129449 4.134798 2.715495 1.112504 6.530140 7.743453 8.566463 8.571059 9.510913 9.337322 8.169528 7.108547 8.289540 6.488722 6.800517 4.945853 4.359534 5.378245 4.326598 4.752846 2.542587 3.029536 6.636078 1.806743 0.000000 6.278582 6.695943 4.951583 5.419788 2.060434 4.882095 6.120140 7.378470 7.501800 6.938936 6.239873 3.585742 4.485160 3.346363 1.101497 5.016928 6.264468 7.022773 7.424229 8.340781 8.569466 7.401922 6.840916 8.027237 6.281050 6.972406 3.689778 2.695047 3.843496 4.474557 5.398665 3.693839 3.663719 4.847889 1.805453 1.804385 0.000000 C10H22O5 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 0 200.10399999999993 AuxInfo=1/0/N:12,15,14,13,11,10,9,8,7,6,4,5,3,2,1/rA:37OOOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s1s6;s1;s2s8;s2;s3s10;s6;s3;s5s13;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4903237 0.3432099 0.2093382 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= 9045 NPrTT= 44932 LenC2= 8111 LenP2D= 25514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.78D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 193 193 193 193 193 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -769.066161740076 -769.120985874794 -0.054824134718 -769.310062798525 -0.189076923731 -769.324307788106 -0.014244989581 -769.329057798121 -0.004750010015 -769.329166086328 -0.000108288207 -769.329177220564 -0.000011134235 -769.329179993925 -0.000002773361 -769.329180270833 -0.000000276908 -769.329180321156 -0.000000050323 -769.329180362325 -0.000000041169 -769.329180367336 -0.000000005011 -769.329180367364 -0.000000000028 -769.329180367360 0.000000000004 -769.329180367 14 7.657049218248e+02 -3.953855405141e+03 1.342967619125e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739598. IVT= 134188 IEndB= 134188 NGot= 402653184 MDV= 223620927 LenX= 223620927 LenY= 223582850 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182616140. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 8.11D-15 1.00D-09 XBig12= 1.10D+02 1.55D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 8.11D-15 1.00D-09 XBig12= 1.21D+01 3.96D-01. 111 vectors produced by pass 2 Test12= 8.11D-15 1.00D-09 XBig12= 3.78D-02 1.96D-02. 111 vectors produced by pass 3 Test12= 8.11D-15 1.00D-09 XBig12= 1.31D-05 3.01D-04. 49 vectors produced by pass 4 Test12= 8.11D-15 1.00D-09 XBig12= 5.95D-10 1.87D-06. 3 vectors produced by pass 5 Test12= 8.11D-15 1.00D-09 XBig12= 3.78D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 496 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.512 1.121 147.546 0.095 -0.245 100.562 191.113 -1.676 201.377 3.788 -1.717 171.791 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1864.700S 2017-07-25T04:08:15.000+02:00 -18.75631 -18.75376 -18.75179 -18.74698 -18.74292 -9.94080 -9.93996 -9.93956 -9.93920 -9.93729 -9.93618 -9.93367 -9.93224 -9.92394 -9.86311 -0.93471 -0.92814 -0.92025 -0.91386 -0.90591 -0.70995 -0.69201 -0.66936 -0.64161 -0.60305 -0.59451 -0.54650 -0.53640 -0.53302 -0.51027 -0.45322 -0.45046 -0.44748 -0.43776 -0.41685 -0.41030 -0.40731 -0.39902 -0.38892 -0.38780 -0.37654 -0.37260 -0.35921 -0.34662 -0.34266 -0.33643 -0.33074 -0.32374 -0.31498 -0.30051 -0.29714 -0.26662 -0.26304 -0.25832 -0.25735 -0.25059 -0.20550 -0.20294 -0.19796 -0.19103 -0.18664 0.04550 0.05178 0.06434 0.06821 0.08020 0.09108 0.09364 0.09821 0.10493 0.10965 0.12233 0.12443 0.12974 0.13602 0.14004 0.14834 0.15546 0.16227 0.16343 0.16740 0.16756 0.17410 0.18298 0.18779 0.19026 0.19560 0.19929 0.20238 0.20897 0.21227 0.21909 0.22111 0.22562 0.23311 0.24295 0.24532 0.25080 0.26517 0.28789 0.29280 0.30408 0.31108 0.31713 0.32548 0.32729 0.33480 0.33955 0.34611 0.34949 0.35615 0.36076 0.37219 0.38753 0.39155 0.39635 0.40447 0.42677 0.43385 0.44188 0.45831 0.48361 0.49502 0.50805 0.51517 0.53478 0.56554 0.66477 0.66999 0.74338 0.74544 0.76021 0.78679 0.79534 0.82752 0.84300 0.85387 0.87157 0.88732 0.89426 0.90755 0.91479 0.92147 0.93930 0.94448 0.94787 0.95541 0.96261 0.97389 0.97579 0.98919 0.99515 1.02293 1.03394 1.04014 1.04279 1.05209 1.05626 1.08550 1.10065 1.11144 1.11991 1.12267 1.15369 1.16557 1.17938 1.18626 1.21081 1.22319 1.26894 1.33556 1.35009 1.38267 1.40499 1.67777 1.73148 1.75328 1.77823 1.78613 22.46578 22.48661 22.50542 22.52309 22.53646 22.57456 22.59340 22.61885 22.64214 22.66333 41.50852 41.52310 41.53402 41.54505 41.55148 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.284721 -0.268984 -0.268330 -0.471054 -0.271116 -0.069065 -0.248774 -0.241217 -0.245146 -0.246300 -0.249384 -0.686489 -0.236460 -0.257005 -0.497368 0.198572 0.187837 0.211380 0.199359 0.180607 0.174393 0.206108 0.206618 0.174527 0.209207 0.172695 0.283403 0.186608 0.210249 0.212833 0.171026 0.177794 0.206101 0.339517 0.205008 0.198992 0.228580 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 O O O O O C C C C C C C C C C -0.284721 -0.268984 -0.268330 -0.131537 -0.271116 0.129507 0.150443 0.138749 0.135356 0.134845 0.132518 -0.006229 0.147399 0.126890 0.135212 0.00000 1.31515737e+00 -5.46449572e-01 2.43305862e-01 1.38511837e+02 1.12099831e+00 1.47546051e+02 9.47916671e-02 -2.44854800e-01 1.00562189e+02 -17.7781 -9.4116 0.0003 0.0007 0.0008 4.1340 8.1260 10.6015 21.7408 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.8589 8.4726 21.0225 37.1595 41.0925 53.2564 71.6333 96.8210 114.5366 134.1778 150.2137 174.0012 187.2787 201.5375 224.7027 239.1622 250.2321 270.9976 275.6111 299.1826 310.2365 352.3210 381.1476 424.5359 449.2324 488.6768 530.2093 554.1358 789.4369 795.7186 807.2234 820.2810 846.0329 914.2720 921.7553 927.8701 933.8238 994.6234 997.7113 1034.3388 1042.8798 1056.4039 1057.4938 1061.5695 1070.3321 1075.1747 1094.9185 1106.2277 1109.6384 1118.5221 1124.9264 1132.4431 1156.9763 1192.0201 1200.4048 1206.7823 1211.1324 1242.7969 1248.7597 1252.2838 1258.6272 1303.5136 1330.0217 1336.0319 1344.4067 1370.6812 1374.2147 1384.4640 1395.5258 1408.0993 1416.7414 1433.3946 1450.5292 1451.1641 1455.0808 1456.7506 1458.8490 1463.1487 1471.4580 1473.1776 1476.7735 1478.9778 1483.2149 2906.3367 2909.2939 2916.1557 2917.7923 2926.2462 2930.6371 2934.7360 2943.1635 2964.4608 2974.7165 2975.7572 2977.8230 2980.8501 2988.4441 2990.2475 2991.7779 2994.1850 3004.9494 3065.6115 3096.5146 3099.8081 3572.4733 2.8525 4.5401 3.3852 5.4035 2.8703 4.0112 3.0101 2.9849 2.8409 3.5530 3.3333 5.1309 2.2629 2.1434 1.3624 1.1515 1.0955 2.4277 2.6527 2.6219 2.8569 2.6300 2.9893 2.5594 2.8112 2.6283 2.8522 2.9525 2.5350 2.5898 2.8184 2.9508 2.6269 1.4206 2.1557 2.0671 2.1051 2.7977 2.5991 2.5959 2.4811 1.6759 2.2371 3.4426 2.8136 3.1238 2.4032 3.4749 1.6874 2.2024 2.0284 1.7524 1.4277 1.1076 1.1801 1.1829 1.1694 1.1726 1.1497 1.1295 1.1223 1.1962 1.2401 1.2359 1.2791 1.2910 1.3544 1.3292 1.5042 1.5729 1.5847 1.1666 1.0835 1.0844 1.0542 1.0664 1.0771 1.0708 1.0879 1.0837 1.0744 1.0682 1.0810 1.0581 1.0582 1.0566 1.0419 1.0574 1.0575 1.0582 1.0568 1.0830 1.0390 1.1017 1.1015 1.1031 1.0985 1.1002 1.1025 1.1021 1.1071 1.0982 1.0984 1.0967 1.0662 0.0003 0.0002 0.0009 0.0044 0.0029 0.0067 0.0091 0.0165 0.0220 0.0377 0.0443 0.0915 0.0468 0.0513 0.0405 0.0388 0.0404 0.1050 0.1187 0.1383 0.1620 0.1923 0.2559 0.2718 0.3343 0.3698 0.4724 0.5342 0.9308 0.9661 1.0820 1.1698 1.1078 0.6996 1.0791 1.0486 1.0816 1.6307 1.5243 1.6363 1.5899 1.1019 1.4740 2.2858 1.8991 2.1276 1.6975 2.5054 1.2242 1.6234 1.5124 1.3241 1.1260 0.9273 1.0019 1.0150 1.0106 1.0671 1.0563 1.0436 1.0475 1.1975 1.2925 1.2997 1.3621 1.4291 1.5070 1.5011 1.7259 1.8374 1.8740 1.4122 1.3432 1.3454 1.3150 1.3334 1.3506 1.3506 1.3879 1.3857 1.3805 1.3766 1.4012 5.2657 5.2771 5.2940 5.2261 5.3350 5.3515 5.3699 5.3937 5.6075 5.4169 5.7478 5.7548 5.7750 5.7804 5.7962 5.8141 5.8212 5.8899 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