Gaussian 09 GINC-KIMIK2078 CBGUSER 000286542 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 201.5687999999999 0 1 AuxInfo=1/0/N:12,14,13,11,8,9,6,7,10,1,5,4,3,2/CRV:3.2,11.1/rA:30ClONNN1CCCCCCCC2CHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s3s7;s6;s1s3s9;s2s6;s8;s5s9;s2;s6;s7;s8;s9;s10;s3;s11;s11;s12;s12;s12;s4;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17603.inp" -scrdir="/scratch/" chk=000286542.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000286542 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 35 16 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 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 3 0 2 2 2 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 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 1 2 2 3 3 3 4 4 4 5 6 6 6 6 7 7 8 8 9 9 9 10 11 11 12 12 12 14 14 14 10 11 14 8 10 20 7 26 27 13 7 9 11 15 8 16 12 17 10 13 18 19 21 22 23 24 25 28 29 30 1.8631 1.4486 1.4393 1.5019 1.437 1.0262 1.4845 1.0156 1.0145 1.1548 1.5604 1.5486 1.5373 1.1194 1.5591 1.125 1.5287 1.1238 1.5399 1.461 1.1361 1.1193 1.1049 1.1032 1.1022 1.0975 1.094 1.0935 1.0978 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 8 8 10 7 7 26 7 7 7 9 9 11 4 4 4 6 6 8 3 3 3 7 7 12 6 6 6 10 10 13 1 1 1 3 3 9 2 2 2 6 6 21 8 8 8 23 23 24 2 2 2 28 28 29 2 3 3 3 4 4 4 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 14 14 14 14 14 14 14 10 20 20 26 27 27 9 11 15 11 15 15 6 8 16 8 16 16 7 12 17 12 17 17 10 13 18 13 18 18 3 9 19 9 19 19 6 21 22 21 22 22 23 24 25 24 25 25 28 29 30 29 30 30 113.569 116.0029 111.5405 113.0488 110.9253 112.0504 108.0509 109.2055 110.8251 109.5762 109.9436 108.9407 108.32 112.9319 107.5666 108.0891 110.6517 108.3473 109.1733 108.9394 107.5619 110.4466 111.4569 108.9499 109.4807 111.707 111.5056 107.2025 110.0204 107.956 108.2848 111.2577 106.5812 103.765 111.6284 111.2382 112.0101 104.9546 109.9941 108.5472 112.0393 112.3979 108.7977 110.1592 111.9446 112.2584 106.6667 107.519 108.0355 110.7496 102.4659 110.6755 110.6573 111.3293 110.6438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A56 A57 5 5 13 13 9 9 14 14 -1 -2 178.6553 estimate D2E/DX2|estimate D2E/DX2 179.3821 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 14 14 14 11 11 11 10 10 10 20 20 20 8 8 8 20 20 20 26 26 26 27 27 27 9 9 9 11 11 11 15 15 15 7 7 7 11 11 11 15 15 15 7 7 7 9 9 9 15 15 15 4 4 4 6 6 6 16 16 16 3 3 3 7 7 7 17 17 17 6 6 6 13 13 13 18 18 18 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 14 14 14 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 6 21 22 28 29 30 7 12 17 7 12 17 1 9 19 1 9 19 6 8 16 6 8 16 4 8 16 4 8 16 4 8 16 10 13 18 10 13 18 10 13 18 2 21 22 2 21 22 2 21 22 3 12 17 3 12 17 3 12 17 23 24 25 23 24 25 23 24 25 1 3 19 1 3 19 1 3 19 -168.3956 -47.6989 71.2321 -61.6378 -179.6793 62.3285 56.1563 177.1033 -63.4703 -172.4779 -51.5309 67.8955 63.8149 -55.1094 178.9725 -66.8397 174.236 48.3179 73.4116 -164.2025 -46.4398 -47.4389 74.947 -167.2903 176.7882 56.1458 -63.5089 -61.9505 177.4071 57.7524 57.5341 -63.1083 177.237 -54.2651 -177.8323 63.8084 -176.0603 60.3724 -57.9869 65.3822 -58.1851 -176.5443 -55.9661 -175.3027 61.8205 64.8591 -54.4775 -177.3542 -176.2019 64.4615 -58.4153 -179.1723 62.2968 -58.621 -55.3871 -173.9179 65.1643 63.7699 -54.761 -175.6788 -171.2656 -52.7565 68.9498 -51.9133 66.5958 -171.6978 68.6937 -172.7972 -51.0908 -68.4007 53.268 178.7604 56.0018 177.6705 -56.8371 173.9777 -64.3536 61.1388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 180 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 30 30 30 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= 7260 NPrTT= 35852 LenC2= 6806 LenP2D= 22653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.63D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00295 0.00384 0.00437 0.00515 0.00549 0.00800 0.00929 0.01058 0.01175 0.01765 0.01954 0.02522 0.03199 0.03824 0.04132 0.04493 0.04638 0.04788 0.05039 0.05294 0.05541 0.05624 0.05723 0.05767 0.05820 0.06256 0.06901 0.06920 0.07919 0.08027 0.09713 0.09959 0.10481 0.10499 0.11181 0.11414 0.11588 0.12373 0.13551 0.15344 0.15754 0.15928 0.16000 0.16001 0.16005 0.16069 0.16093 0.16230 0.16840 0.17618 0.17844 0.18418 0.20539 0.23241 0.25544 0.25733 0.25956 0.27044 0.27749 0.29461 0.30222 0.30278 0.31154 0.31313 0.31609 0.32060 0.32854 0.33156 0.33278 0.33469 0.33723 0.33955 0.34176 0.34323 0.34365 0.34907 0.36771 0.37671 0.39263 0.40799 0.43333 0.45059 0.45503 1.17752 RFO step: Lambda=-3.35078156D-07. 1 2 3 0.00125989 0.00000156 0.00000000 0.00000133 0.00000090 0.00000090 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.92027 2.77819 2.76294 2.81077 2.62441 1.93549 2.77759 1.92984 1.93551 2.25423 2.96667 2.95277 2.89988 2.09645 2.93896 2.08960 2.90248 2.10723 2.90963 2.78481 2.10037 2.07337 2.09972 2.10082 2.08120 2.08925 2.09179 2.09923 2.08115 2.09742 1.96266 2.10134 1.99041 2.01948 2.01266 2.01332 1.97956 1.91506 1.94587 1.89781 1.93529 1.87781 1.89017 1.97592 1.90034 1.87682 1.93968 1.87938 1.88870 1.92215 1.90408 1.89250 1.95600 1.87800 1.90997 1.94239 1.96640 1.86365 1.96121 1.85980 1.86244 1.94572 1.84055 1.71411 1.96973 1.98144 1.99030 1.87674 1.92198 1.92057 1.92951 1.92506 1.89026 1.90341 1.92968 1.94475 1.89543 1.89624 1.89342 1.94562 1.85737 1.94120 1.90896 1.89924 1.91086 3.08193 3.12479 -3.01907 -0.91563 1.16688 -1.06978 3.13327 1.05330 0.87105 3.02469 -1.17962 -2.89309 -0.73945 1.33943 1.19054 -0.87713 3.10692 -1.31873 2.89678 0.59765 1.45240 -2.66401 -0.62139 -0.90895 1.25782 -2.98274 3.09096 0.94580 -1.11991 -1.04128 3.09675 1.03104 1.04145 -1.10371 3.11376 -0.93133 3.13080 1.09170 -3.08850 0.97364 -1.06546 1.13063 -1.09042 -3.12952 -1.02935 -3.12803 1.06504 1.11004 -0.98865 -3.07876 -3.11661 1.06789 -1.02222 -3.05654 1.10359 -0.99691 -0.86848 -2.99153 1.19115 1.19161 -0.93145 -3.03195 -3.08324 -1.00035 1.10677 -0.94985 1.13304 -3.04303 1.13196 -3.06833 -0.96121 -1.24839 0.87967 -3.10878 0.97548 3.10354 -0.88491 3.00940 -1.14573 1.14901 0.00006 -0.00008 -0.00001 0.00011 -0.00001 0.00003 0.00014 0.00004 0.00003 0.00016 -0.00011 0.00004 -0.00008 0.00004 -0.00004 0.00001 0.00003 0.00000 -0.00004 0.00000 0.00004 0.00001 -0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00001 -0.00003 0.00000 -0.00008 -0.00002 -0.00001 0.00002 -0.00006 -0.00002 0.00002 0.00001 -0.00004 0.00001 0.00004 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00005 0.00003 0.00002 0.00000 0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00003 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00004 -0.00003 -0.00003 0.00002 0.00004 0.00003 0.00000 0.00000 -0.00002 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00102 -0.00005 -0.00005 0.00019 0.00015 0.00018 0.00026 0.00017 0.00021 0.00019 -0.00008 -0.00001 0.00013 -0.00004 -0.00002 0.00005 -0.00008 -0.00004 -0.00019 0.00009 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00004 0.00004 0.00006 0.00004 0.00007 -0.00009 -0.00013 -0.00024 -0.00032 -0.00037 -0.00040 -0.00042 -0.00009 0.00020 0.00008 -0.00014 0.00006 -0.00011 0.00000 -0.00009 -0.00005 0.00006 0.00008 0.00000 -0.00004 -0.00002 -0.00007 -0.00001 0.00003 0.00011 0.00011 0.00002 -0.00014 0.00001 0.00001 -0.00003 -0.00011 0.00002 -0.00012 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1.87796 1.89003 1.97578 1.90035 1.87646 1.93980 1.87963 1.88882 1.92195 1.90407 1.89231 1.95610 1.87808 1.91019 1.94255 1.96645 1.86379 1.96112 1.85961 1.86238 1.94563 1.84048 1.71376 1.96978 1.98145 1.99067 1.87662 1.92218 1.92077 1.92929 1.92511 1.89015 1.90332 1.92956 1.94471 1.89573 1.89638 1.89325 1.94564 1.85735 1.94126 1.90891 1.89913 1.91095 3.08191 3.12472 -3.01715 -0.91392 1.16870 -1.07010 3.13301 1.05290 0.87134 3.02498 -1.17919 -2.89491 -0.74128 1.33774 1.19041 -0.87715 3.10631 -1.31667 2.89896 0.59923 1.45017 -2.66617 -0.62361 -0.90642 1.26042 -2.98020 3.09118 0.94603 -1.12005 -1.04080 3.09723 1.03115 1.04160 -1.10355 3.11355 -0.93118 3.13092 1.09179 -3.08834 0.97376 -1.06537 1.13070 -1.09038 -3.12952 -1.03092 -3.12965 1.06366 1.10850 -0.99024 -3.08011 -3.11788 1.06657 -1.02330 -3.05700 1.10321 -0.99768 -0.86903 -2.99201 1.19030 1.19150 -0.93147 -3.03236 -3.08294 -0.99981 1.10698 -0.94974 1.13339 -3.04301 1.13238 -3.06768 -0.96088 -1.24843 0.87951 -3.10852 0.97555 3.10350 -0.88454 3.00922 -1.14602 1.14913 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000029 0.005564 0.001260 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.889649e-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 1 2 2 3 3 3 4 4 4 5 6 6 6 6 7 7 8 8 9 9 9 10 11 11 12 12 12 14 14 14 10 11 14 8 10 20 7 26 27 13 7 9 11 15 8 16 12 17 10 13 18 19 21 22 23 24 25 28 29 30 2.0745 1.4702 1.4621 1.4874 1.3888 1.0242 1.4698 1.0212 1.0242 1.1929 1.5699 1.5625 1.5346 1.1094 1.5552 1.1058 1.5359 1.1151 1.5397 1.4737 1.1115 1.0972 1.1111 1.1117 1.1013 1.1056 1.1069 1.1109 1.1013 1.1099 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 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 11 8 8 10 7 7 26 7 7 7 9 9 11 4 4 4 6 6 8 3 3 3 7 7 12 6 6 6 10 10 13 1 1 1 3 3 9 2 2 2 6 6 21 8 8 8 23 23 24 2 2 2 28 28 29 2 3 3 3 4 4 4 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 14 14 14 14 14 14 14 10 20 20 26 27 27 9 11 15 11 15 15 6 8 16 8 16 16 7 12 17 12 17 17 10 13 18 13 18 18 3 9 19 9 19 19 6 21 22 21 22 22 23 24 25 24 25 25 28 29 30 29 30 30 112.4519 120.3977 114.0422 115.7078 115.3168 115.3547 113.4205 109.7251 111.49 108.7367 110.8839 107.5907 108.299 113.2121 108.8817 107.5339 111.1352 107.6805 108.2147 110.1312 109.0958 108.4325 112.0703 107.6017 109.4331 111.2907 112.6667 106.7794 112.3693 106.5589 106.7099 111.4814 105.4559 98.2111 112.857 113.5281 114.0358 107.529 110.1213 110.0407 110.5528 110.2978 108.3038 109.0574 110.5625 111.426 108.6001 108.6467 108.4848 111.4757 106.4193 111.2227 109.3754 108.8186 109.4839 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A56 5 13 9 14 -1 176.5816 -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 14 14 14 11 11 11 10 10 10 20 20 20 8 8 8 20 20 20 26 26 26 27 27 27 9 9 9 11 11 11 15 15 15 7 7 7 11 11 11 15 15 15 7 7 7 9 9 9 15 15 15 4 4 4 6 6 6 16 16 16 3 3 3 7 7 7 17 17 17 6 6 6 13 13 13 18 18 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 14 14 14 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 6 21 22 28 29 30 7 12 17 7 12 17 1 9 19 1 9 19 6 8 16 6 8 16 4 8 16 4 8 16 4 8 16 10 13 18 10 13 18 10 13 18 2 21 22 2 21 22 2 21 22 3 12 17 3 12 17 3 12 17 23 24 25 23 24 25 23 24 25 1 3 19 1 3 19 1 3 -172.9801 -52.4615 66.8572 -61.2939 179.5233 60.3498 49.9074 173.3021 -67.587 -165.7618 -42.3671 76.7438 68.2131 -50.2559 178.0134 -75.5577 165.9733 34.2427 83.2164 -152.6368 -35.6032 -52.079 72.0678 -170.8986 177.0987 54.1905 -64.1663 -59.6609 177.4308 59.074 59.6705 -63.2377 178.4055 -53.3614 179.3819 62.55 -176.9579 55.7855 -61.0464 64.7803 -62.4763 -179.3082 -58.9774 -179.2232 61.0222 63.6004 -56.6454 -176.4 -178.5683 61.1859 -58.5688 -175.1267 63.2311 -57.1187 -49.76 -171.4022 68.248 68.2741 -53.3681 -173.7179 -176.6568 -57.3158 63.413 -54.4227 64.9183 -174.3529 64.8567 -175.8024 -55.0735 -71.5274 50.4016 -178.1197 55.8909 177.8199 -50.7014 172.4256 -65.6454 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 201.5687999999999 AuxInfo=1/0/N:12,14,13,11,8,9,6,7,10,1,5,4,3,2/CRV:3.2,11.1/rA:30ClONNN1CCCCCCCC2CHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s3s7;s6;s1s3s9;s2s6;s8;s5s9;s2;s6;s7;s8;s9;s10;s3;s11;s11;s12;s12;s12;s4;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.404756 0.000000 2.734520 4.461342 0.000000 4.840776 3.460255 3.776938 0.000000 3.644819 4.323283 4.822035 6.022247 0.000000 3.218685 2.368762 2.921915 2.538442 3.493338 0.000000 3.845073 2.807392 2.491331 1.484518 4.937802 1.560378 0.000000 3.232162 4.223238 1.501942 2.455959 5.409775 2.565471 1.559110 0.000000 2.734992 2.880468 2.463254 3.874717 2.615591 1.548592 2.534304 2.958494 0.000000 1.863130 4.242266 1.436996 4.314604 3.470414 2.556084 2.946228 2.492637 1.539933 0.000000 4.592488 1.448567 4.328177 3.049162 3.693607 1.537323 2.550249 3.929380 2.526971 3.904324 0.000000 4.595977 5.120845 2.445040 2.956546 6.867643 3.925418 2.551733 1.528671 4.327112 3.778441 5.097067 0.000000 2.990953 3.535094 3.733198 5.019996 1.154814 2.488260 3.843025 4.299167 1.460987 2.458934 2.966210 5.734307 0.000000 6.675616 1.439251 5.859808 4.656295 4.939660 3.693903 4.212288 5.657299 4.102698 5.547383 2.416000 6.489815 4.415495 0.000000 2.782605 3.343176 3.322203 2.784425 3.551471 1.119397 2.204159 2.832969 2.185528 2.839682 2.167542 4.272511 2.727935 4.550059 0.000000 4.616974 2.401514 2.765927 2.122867 5.252841 2.192163 1.125012 2.201956 2.785889 3.322375 2.761208 2.756405 4.145202 3.740782 3.121632 0.000000 2.835067 4.877119 2.167487 2.681991 5.520721 2.842624 2.198114 1.123793 3.389253 2.816942 4.263888 2.178430 4.509731 6.294631 2.648977 3.125958 0.000000 3.749719 2.461447 2.749239 4.162719 3.153130 2.174735 2.772597 3.351002 1.136085 2.177332 2.721487 4.461457 2.113450 3.591218 3.105798 2.543603 4.063442 0.000000 2.390946 4.916899 2.117365 5.386998 3.543104 3.541830 3.971910 3.461477 2.217278 1.119344 4.737222 4.561404 2.729912 6.109286 3.863412 4.165439 3.825126 2.548885 0.000000 2.989715 5.476851 1.026183 4.547367 5.534671 3.902967 3.400574 2.107287 3.379529 2.067047 5.342299 2.603806 4.516341 6.867977 4.169050 3.670813 2.534212 3.662945 2.388828 0.000000 4.727371 2.100882 4.948311 4.083539 3.013973 2.204308 3.526577 4.758683 2.754395 4.221927 1.104914 6.042451 2.604884 2.596828 2.558750 3.762684 4.993358 3.029664 4.912232 5.937776 0.000000 5.237204 2.081355 5.002289 2.761402 4.621198 2.207459 2.841601 4.294562 3.507936 4.750086 1.103202 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3.407081 2.121954 3.363878 2.052259 5.347060 2.601877 4.540363 7.000618 4.159978 3.653859 2.575932 3.589912 2.342318 0.000000 4.763250 2.125990 4.927845 4.065844 2.999722 2.187841 3.536134 4.758581 2.775255 4.225898 1.111121 6.059366 2.608544 2.647313 2.510351 3.788541 4.977952 3.097261 4.935517 5.932951 0.000000 5.301938 2.125420 4.966344 2.721013 4.648797 2.185029 2.823438 4.271587 3.520423 4.738264 1.111709 5.325387 3.987231 2.759177 2.489458 3.149482 4.456849 3.788187 5.677587 5.971344 1.801764 0.000000 5.484049 5.405344 3.413934 2.600051 7.560159 4.251752 2.750448 2.162547 4.972388 4.621896 5.247879 1.101322 6.391962 6.698404 4.521787 2.984520 2.529097 5.086602 5.490932 3.654175 6.256012 5.221419 0.000000 5.423750 5.062971 2.699606 3.464921 7.104562 4.241590 2.859548 2.185000 4.444644 3.995951 5.265917 1.105585 5.913520 6.388485 4.822056 2.582863 3.101076 4.247685 4.629277 2.827547 6.227084 5.570117 1.792196 0.000000 4.930912 6.246284 2.762376 3.960377 7.530679 4.767668 3.531114 2.196928 4.986606 4.112010 6.064906 1.106930 6.369046 7.655707 4.968464 3.785173 2.503774 5.147920 4.733839 2.486501 6.937098 6.297990 1.793813 1.795449 0.000000 5.860007 3.250590 4.566292 1.021227 6.444693 2.999390 2.118273 3.352287 4.380775 5.046253 2.999939 3.734743 5.470745 4.171154 3.401156 2.323200 3.667583 4.474565 6.081985 5.396556 4.056904 2.475894 3.247872 3.989835 4.764156 0.000000 4.810182 4.145016 4.151355 1.024229 6.178124 2.771933 2.121036 2.828399 4.210211 4.568816 3.317767 3.515730 5.223576 5.234378 2.602622 2.986686 2.600830 4.698018 5.665020 4.906982 4.184367 2.838189 3.072125 4.199063 4.312847 1.709809 0.000000 7.419959 2.135638 6.615198 4.611771 5.678595 4.160854 4.595417 6.131528 4.957189 6.381979 2.733411 6.911143 5.236890 1.110865 4.843945 4.272070 6.638372 4.662845 7.112248 7.611222 3.014650 2.589735 6.822030 6.770560 7.985996 3.932201 5.076966 0.000000 7.577805 2.064177 6.372044 5.257149 5.577185 4.484651 4.820615 6.201744 4.775682 6.144578 3.359183 6.870413 5.101609 1.101296 5.420821 4.161171 6.942089 4.109781 6.670381 7.294860 3.649840 3.728625 6.990529 6.472792 7.917263 4.697458 5.945789 1.805161 0.000000 6.918211 2.131771 6.432685 5.434338 4.382718 4.073346 4.956038 6.342053 4.342919 5.868140 2.721746 7.347022 4.198333 1.109907 4.774458 4.653193 6.867126 4.001467 6.386387 7.417089 2.454113 3.177783 7.513993 7.174347 8.343573 5.028986 5.865181 1.805921 1.805588 0.000000 0.6535317 0.5290860 0.3400394 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= 178 178 178 178 178 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7260 NPrTT= 35852 LenC2= 6776 LenP2D= 22481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.71D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 177 177 178 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1050.94758960575 -1050.94850208478 -0.000912479030 -1051.12516549845 -0.176663413668 -1051.11492712902 0.010238369433 -1051.17490945643 -0.059982327413 -1051.18674086586 -0.011831409427 -1051.18700479113 -0.000263925268 -1051.18702310373 -0.000018312608 -1051.18702551627 -0.000002412534 -1051.18736247602 -0.000336959748 -1051.18736303126 -0.000000555241 -1051.18736295017 0.000000081087 -1051.18736307349 -0.000000123322 -1051.18736309245 -0.000000018961 -1051.18736309309 -0.000000000638 -1051.18736309317 -0.000000000079 -1051.18736309321 -0.000000000038 -1051.18736309 17 1.047395519088e+03 -4.637100221781e+03 1.455590388549e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 402653184 MDV= 269845020 LenX= 269845020 LenY= 269812179 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.64883835e-02 1.64241213e+00 -1.79657022e-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 17 8 7 7 7 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 -0.010425606 -0.024377109 0.031399420 -0.008135986 -0.001318416 -0.006471035 0.009765738 -0.001702676 0.007518569 0.003948910 -0.002164340 -0.009854114 0.059542766 -0.059721639 0.021609902 0.001446381 0.002497136 0.009105807 -0.007555675 0.002920312 -0.002216907 0.002819368 0.000057758 -0.009133046 0.003392973 0.006118220 -0.016013855 -0.005610017 0.012555068 -0.033434902 -0.004759101 -0.001602178 -0.002235896 -0.000812698 0.009787192 0.004383471 -0.050438979 0.054100300 -0.022957984 -0.006649343 0.003335828 -0.012120572 0.000204664 0.002308023 -0.005936596 -0.004964322 -0.005441777 0.010806012 0.003127055 0.001424000 -0.004130504 -0.005280456 -0.006653911 0.013045156 -0.000013974 0.009596955 0.007422761 -0.000292778 -0.000620202 -0.002796045 0.001010999 -0.003953270 0.002726542 -0.001619810 0.000600272 0.007291303 0.001035568 -0.001068606 0.002424414 0.003373583 -0.001506590 -0.004995676 -0.007167150 -0.005101427 -0.000259545 0.006035227 0.010686914 -0.002945214 -0.005882887 -0.006251943 0.012460460 0.006485030 0.006947687 0.006078565 0.008457987 0.003331198 -0.001819785 0.008962535 -0.004782779 0.001049292 0.059721639 0.014685599 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1051.20458705716 -1051.20460499363 -0.000017936470 -1051.20460405792 0.000000935708 -1051.20460551226 -0.000001454336 -1051.20460552742 -0.000000015167 -1051.20460555333 -0.000000025912 -1051.20460555782 -0.000000004485 -1051.20460555789 -0.000000000071 -1051.20460555787 0.000000000020 -1051.20460556 9 1.046908663367e+03 -4.599219534084e+03 1.437068236696e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 402653184 MDV= 269845020 LenX= 269845020 LenY= 269812179 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= 16290 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 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 -100.646335 -18.775360 -14.031958 -14.010719 -13.987787 -9.998824 -9.959807 -9.954408 -9.948254 -9.945930 -9.945855 -9.944678 -9.927489 -9.891840 -9.124869 -6.948438 -6.938314 -6.938224 -0.943239 -0.886119 -0.833928 -0.820330 -0.760891 -0.720374 -0.685475 -0.673452 -0.634233 -0.607065 -0.587215 -0.549693 -0.532864 -0.499791 -0.464367 -0.460257 -0.446123 -0.436055 -0.430998 -0.423124 -0.406182 -0.397061 -0.383898 -0.377754 -0.357091 -0.350744 -0.342787 -0.328677 -0.322698 -0.313768 -0.303326 -0.297561 -0.291288 -0.284436 -0.273506 -0.234696 -0.228834 -0.217862 -0.216112 -0.193142 -0.044578 -0.013865 -0.005931 0.028999 0.043802 0.057879 0.083518 0.086193 0.089901 0.098362 0.107883 0.115165 0.122521 0.125127 0.133895 0.141626 0.150329 0.158557 0.164921 0.166649 0.170654 0.175025 0.179464 0.190874 0.196168 0.206633 0.215882 0.217637 0.228277 0.236580 0.245865 0.257917 0.260110 0.266288 0.285660 0.302901 0.314385 0.317364 0.324916 0.328215 0.345180 0.358995 0.367232 0.372586 0.388213 0.395807 0.415433 0.419483 0.433700 0.439582 0.459970 0.463845 0.491456 0.496363 0.512116 0.516789 0.532796 0.570071 0.578980 0.601486 0.617535 0.636464 0.644766 0.676392 0.709662 0.715340 0.730339 0.753078 0.767217 0.800059 0.817419 0.824732 0.847491 0.858909 0.879590 0.886825 0.924936 0.934928 0.954149 0.957466 0.978882 1.011878 1.019613 1.029661 1.031992 1.042301 1.063059 1.080764 1.089237 1.105955 1.130941 1.138678 1.154704 1.201574 1.212862 1.245160 1.249657 1.328456 1.367521 1.427701 1.463181 1.497780 1.508696 1.721008 5.951946 5.967329 5.983005 8.706517 22.408278 22.505292 22.533443 22.559519 22.587484 22.639294 22.645340 22.663636 22.677342 31.473837 31.487155 31.502766 41.509114 217.577895 137.017184 29.118666 22.046336 22.047745 22.049040 15.959653 15.956552 15.958239 15.958997 15.958771 15.948455 15.959269 15.956739 15.955928 21.398518 20.482819 20.495838 20.496027 2.477350 1.772366 2.195775 1.766162 1.605461 1.771528 2.336714 2.000630 1.507225 1.552001 1.679243 1.512777 1.380830 1.206261 1.305758 1.303322 1.259364 1.391477 1.274700 1.332227 1.267399 1.351411 1.307636 1.251778 1.275755 1.369657 1.213963 1.331074 1.371669 1.441393 1.380886 1.927457 1.600583 1.556229 1.924145 2.192115 2.297870 2.163945 2.097173 1.736250 2.308739 1.870577 1.784933 1.518373 1.340426 1.368593 1.349271 1.401615 1.240367 1.261247 1.537157 1.485135 1.431969 1.556203 1.300622 1.210180 1.244225 1.272447 1.643727 1.159830 1.291809 1.347233 1.374008 1.455101 1.636779 1.417107 1.978100 1.616736 1.557883 1.580648 1.380858 1.801575 1.785302 1.476462 1.651847 1.499507 1.914548 1.728229 1.839482 2.005215 1.747460 1.928254 1.623285 1.667506 1.732136 2.191347 2.234865 1.710669 1.951035 2.070412 2.289158 1.961814 2.230056 1.969638 2.199000 1.877472 2.108792 2.278895 2.202745 2.065527 2.126187 2.117885 2.433106 2.441650 2.584882 2.584839 2.431424 2.730349 2.579948 3.161124 2.833297 3.333034 3.067973 2.989348 2.911950 2.975469 3.174133 3.042048 3.005630 3.179589 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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 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|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 0.74382 1.22405 0.97396 1.01278 1.06919 0.94392 1.80028 1.79678 1.79030 0.22860 0.22897 0.22958 0.87931 0.83311 0.74968 1.00136 0.93590 0.77063 1.13238 0.85943 0.94176 0.91280 1.05508 1.26698 1.09015 0.28767 0.41902 0.33117 1.15921 0.83112 0.82656 0.72273 1.00017 0.98854 1.10643 0.14762 0.13029 0.32858 1.15923 0.83124 0.82435 0.77204 1.17325 0.97996 0.94452 0.49698 0.24619 0.17481 1.16044 0.82961 0.95264 0.75509 0.95084 0.92428 0.83400 0.19072 0.19154 0.22258 1.17436 0.81395 0.72435 0.60106 0.87262 0.85122 0.88860 0.02394 0.05821 0.15063 1.17437 0.81409 0.72750 0.57099 0.87082 0.83196 0.88135 0.04952 0.09549 0.12683 1.17439 0.81405 0.73461 0.54275 0.89879 0.80709 0.87366 0.07123 0.04214 0.09638 1.17427 0.81403 0.72851 0.56911 0.84461 0.87189 0.93883 -0.03444 0.02614 0.14023 1.17461 0.81394 0.73985 0.75054 0.85035 0.86722 0.77253 0.10941 0.13398 0.22238 1.17442 0.81407 0.73933 0.65473 0.91199 0.90937 0.76166 0.12160 0.19490 0.06836 1.17422 0.81428 0.72398 0.70552 0.88614 0.91140 0.92114 0.17248 0.20382 0.22638 1.17465 0.81367 0.78528 0.34918 0.86878 0.85293 0.78153 0.17586 0.17884 0.21633 1.17437 0.81433 0.74910 0.66009 0.73694 0.92605 0.96586 0.07312 0.17980 0.21035 0.50918 0.22139 0.51356 0.21875 0.51213 0.25667 0.49987 0.19955 0.51209 0.18684 0.49874 0.19439 0.51280 0.25157 0.51395 0.28569 0.50443 0.23045 0.50873 0.27480 0.51069 0.28245 0.50095 0.20900 0.50061 0.23581 0.51274 0.28561 0.51370 0.25313 0.51173 0.27201 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 Cl O N N N 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 -0.212208 -0.296433 -0.241243 -0.602572 -0.011745 -0.158944 -0.142904 -0.055088 -0.073189 -0.434815 -0.350426 -0.739371 -0.197036 -0.490014 0.269422 0.267699 0.231203 0.300579 0.301071 0.306872 0.235624 0.200365 0.265116 0.216468 0.206861 0.290043 0.263581 0.201655 0.233178 0.216254 0.00000 -3.68884194e-01 2.25801298e+00 -4.60920254e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9376 5.7393 -1.1715 5.9322 -87.1947 -106.3912 -87.7321 12.4733 4.7111 10.0315 6.5780 -12.6185 6.0406 12.4733 4.7111 10.0315 21.9823 95.4703 -20.4978 8.4176 47.2446 -24.2846 9.5030 17.9740 -23.8537 -8.2670 -2021.9479 -1989.8298 -403.2635 63.4850 51.9480 29.5080 106.4242 25.8370 68.9388 -742.0325 -420.8033 -360.2037 25.1240 34.5294 -19.1179 0 -1051.2046056 6.943E-9 5.985E-5 4.8905693,-9.3815804,4.4910111,9.2735929,3.5025804,7.4581382 C01 [X(C9H16Cl1N3O1)] -0.3688842 2.258013 -0.4609203 @ -0.000013430 -0.000041524 0.000031593 -0.000064988 -0.000024417 0.000021763 0.000075048 -0.000069056 -0.000113770 -0.000142511 0.000148371 0.000058062 0.000100372 -0.000115067 -0.000007087 0.000045382 0.000085618 -0.000059807 0.000100784 -0.000257952 -0.000056288 0.000022287 0.000130920 0.000113342 -0.000062379 -0.000014668 0.000026848 0.000032625 0.000068984 -0.000060672 -0.000008323 0.000032947 -0.000067338 -0.000049963 0.000101734 0.000009150 -0.000123666 0.000107770 -0.000038650 0.000007378 -0.000036383 -0.000028884 -0.000005641 -0.000016646 0.000030632 -0.000003654 0.000044418 0.000011508 0.000010807 -0.000012355 0.000000955 -0.000018604 -0.000009389 -0.000066369 -0.000030207 -0.000004480 -0.000008178 -0.000054739 0.000015755 0.000024327 -0.000015158 -0.000008572 0.000005665 0.000014601 -0.000014193 0.000019485 0.000023179 -0.000017474 0.000032603 -0.000009868 -0.000018147 0.000026923 0.000020037 0.000010167 0.000007690 0.000092195 -0.000016362 0.000015822 0.000057130 -0.000034250 0.000044540 0.000014676 -0.000012143 0.000006330 -0.000018953 -0.000014749 0.000017398 0.000005582 -0.000008858 0.000002408 201.5687999999999 AuxInfo=1/0/N:12,14,13,11,8,9,6,7,10,1,5,4,3,2/CRV:3.2,11.1/rA:30ClONNN1CCCCCCCC2CHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s3s7;s6;s1s3s9;s2s6;s8;s5s9;s2;s6;s7;s8;s9;s10;s3;s11;s11;s12;s12;s12;s4;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000286542 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H16ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 201.5687999999999 0 1 AuxInfo=1/0/N:12,14,13,11,8,9,6,7,10,1,5,4,3,2/CRV:3.2,11.1/rA:30ClONNN1CCCCCCCC2CHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s3s7;s6;s1s3s9;s2s6;s8;s5s9;s2;s6;s7;s8;s9;s10;s3;s11;s11;s12;s12;s12;s4;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12259.inp" -scrdir="/scratch/" chk=000286542-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 000286542 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 35 16 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 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 3 0 2 2 2 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 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| 0.000503 0.000105 0.051563 0.016832 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.400906e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1064.0380541307 180 412 180 58 58 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 30 30 30 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 0 201.5687999999999 AuxInfo=1/0/N:12,14,13,11,8,9,6,7,10,1,5,4,3,2/CRV:3.2,11.1/rA:30ClONNN1CCCCCCCC2CHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s3s7;s6;s1s3s9;s2s6;s8;s5s9;s2;s6;s7;s8;s9;s10;s3;s11;s11;s12;s12;s12;s4;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.616027 0.000000 2.888323 4.570296 0.000000 5.000278 3.531610 3.771038 0.000000 3.822381 4.270772 4.876739 6.094323 0.000000 3.368684 2.423879 2.895897 2.538486 3.563032 0.000000 4.037457 2.916053 2.494675 1.469836 5.017012 1.569895 0.000000 3.456924 4.322579 1.487398 2.461440 5.519056 2.577597 1.555230 0.000000 2.894269 2.949500 2.441434 3.888576 2.665287 1.562539 2.561625 2.972555 0.000000 2.074518 4.323553 1.388780 4.316025 3.576751 2.561125 2.956663 2.496300 1.539710 0.000000 4.704055 1.470154 4.323224 3.044110 3.703757 1.534553 2.566030 3.941175 2.550664 3.917058 0.000000 4.823927 5.229508 2.462962 2.996452 6.961477 3.946285 2.563768 1.535926 4.336886 3.774255 5.121780 0.000000 3.136815 3.527626 3.734944 5.059574 1.192889 2.527436 3.889598 4.354277 1.473657 2.503881 2.980111 5.777249 0.000000 6.893662 1.462083 6.019439 4.682737 4.916736 3.754435 4.313736 5.767131 4.234786 5.689137 2.437386 6.612174 4.467745 0.000000 2.854300 3.381675 3.245819 2.788032 3.656748 1.109393 2.194132 2.832106 2.172565 2.814229 2.157464 4.289981 2.778158 4.576432 0.000000 4.810978 2.522900 2.790902 2.088648 5.286461 2.177551 1.105768 2.171764 2.800498 3.323076 2.773630 2.735974 4.159447 3.884841 3.089266 0.000000 3.046299 4.960445 2.122414 2.658334 5.682559 2.857360 2.170493 1.115098 3.415644 2.837782 4.266829 2.177651 4.601662 6.370474 2.661209 3.075937 0.000000 3.893726 2.558407 2.718217 4.150978 3.150735 2.163244 2.773124 3.316027 1.111468 2.140450 2.760043 4.418965 2.085406 3.800195 3.069826 2.552135 4.036018 0.000000 2.481447 5.026468 2.085440 5.383150 3.633462 3.544373 3.986331 3.448298 2.225009 1.097178 4.764561 4.542331 2.760592 6.309239 3.814078 4.195956 3.810174 2.563302 0.000000 3.226746 5.557679 1.024219 4.563697 5.622996 3.906499 3.407081 2.121954 3.363878 2.052259 5.347060 2.601877 4.540363 7.000618 4.159977 3.653859 2.575932 3.589911 2.342318 0.000000 4.763250 2.125990 4.927845 4.065844 2.999722 2.187841 3.536134 4.758581 2.775255 4.225898 1.111121 6.059367 2.608544 2.647312 2.510352 3.788541 4.977952 3.097261 4.935517 5.932951 0.000000 5.301937 2.125421 4.966344 2.721012 4.648796 2.185029 2.823438 4.271586 3.520422 4.738263 1.111709 5.325388 3.987231 2.759177 2.489458 3.149482 4.456849 3.788187 5.677586 5.971343 1.801764 0.000000 5.484049 5.405344 3.413935 2.600052 7.560158 4.251752 2.750448 2.162547 4.972388 4.621896 5.247880 1.101322 6.391962 6.698404 4.521788 2.984521 2.529097 5.086602 5.490932 3.654175 6.256012 5.221419 0.000000 5.423750 5.062970 2.699606 3.464921 7.104561 4.241590 2.859548 2.185000 4.444643 3.995951 5.265916 1.105585 5.913519 6.388485 4.822057 2.582863 3.101076 4.247685 4.629277 2.827547 6.227083 5.570116 1.792196 0.000000 4.930912 6.246284 2.762375 3.960376 7.530679 4.767667 3.531113 2.196928 4.986606 4.112010 6.064905 1.106929 6.369046 7.655706 4.968464 3.785172 2.503773 5.147919 4.733839 2.486502 6.937098 6.297989 1.793813 1.795449 0.000000 5.860007 3.250590 4.566293 1.021227 6.444692 2.999390 2.118273 3.352287 4.380775 5.046253 2.999939 3.734744 5.470745 4.171153 3.401156 2.323201 3.667583 4.474565 6.081984 5.396557 4.056904 2.475893 3.247873 3.989835 4.764156 0.000000 4.810182 4.145016 4.151355 1.024228 6.178124 2.771933 2.121035 2.828399 4.210210 4.568816 3.317767 3.515730 5.223575 5.234377 2.602622 2.986687 2.600831 4.698017 5.665020 4.906982 4.184367 2.838188 3.072125 4.199063 4.312846 1.709808 0.000000 7.419959 2.135638 6.615198 4.611771 5.678595 4.160854 4.595417 6.131527 4.957188 6.381979 2.733410 6.911143 5.236890 1.110865 4.843945 4.272070 6.638372 4.662845 7.112247 7.611222 3.014649 2.589735 6.822030 6.770559 7.985996 3.932200 5.076966 0.000000 7.577805 2.064176 6.372044 5.257149 5.577184 4.484651 4.820615 6.201744 4.775681 6.144578 3.359182 6.870413 5.101608 1.101296 5.420821 4.161171 6.942089 4.109781 6.670381 7.294859 3.649839 3.728625 6.990529 6.472792 7.917263 4.697458 5.945788 1.805161 0.000000 6.918212 2.131772 6.432685 5.434338 4.382719 4.073347 4.956039 6.342053 4.342919 5.868140 2.721747 7.347023 4.198333 1.109906 4.774459 4.653194 6.867127 4.001467 6.386387 7.417090 2.454113 3.177784 7.513993 7.174347 8.343573 5.028986 5.865181 1.805921 1.805587 0.000000 C9H16ClN3O 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 0 201.5687999999999 AuxInfo=1/0/N:12,14,13,11,8,9,6,7,10,1,5,4,3,2/CRV:3.2,11.1/rA:30ClONNN1CCCCCCCC2CHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s3s7;s6;s1s3s9;s2s6;s8;s5s9;s2;s6;s7;s8;s9;s10;s3;s11;s11;s12;s12;s12;s4;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6535318 0.5290860 0.3400394 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= 7260 NPrTT= 35852 LenC2= 6776 LenP2D= 22481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.71D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 178 178 178 178 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1050.98769358581 -1050.97863015341 0.009063432405 -1051.12226461992 -0.143634466515 -1051.12146659233 0.000798027595 -1051.19505079573 -0.073584203402 -1051.20371570350 -0.008664907775 -1051.20443372769 -0.000718024186 -1051.20447612503 -0.000042397339 -1051.20448337613 -0.000007251103 -1051.20458986016 -0.000106484031 -1051.20458997742 -0.000000117263 -1051.20458998937 -0.000000011943 -1051.20459009842 -0.000000109050 -1051.20459015129 -0.000000052876 -1051.20459015244 -0.000000001141 -1051.20459015252 -0.000000000081 -1051.20459015254 -0.000000000026 -1051.20459015253 0.000000000012 -1051.20459015 18 1.046908817534e+03 -4.599219639472e+03 1.437068177655e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773245. IVT= 118270 IEndB= 118270 NGot= 402653184 MDV= 269844720 LenX= 269844720 LenY= 269811879 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= 16290 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135663836. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.61D-15 1.08D-09 XBig12= 1.97D+02 5.07D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.61D-15 1.08D-09 XBig12= 7.16D+01 1.82D+00. 90 vectors produced by pass 2 Test12= 7.61D-15 1.08D-09 XBig12= 4.54D-01 8.48D-02. 90 vectors produced by pass 3 Test12= 7.61D-15 1.08D-09 XBig12= 1.56D-04 1.06D-03. 53 vectors produced by pass 4 Test12= 7.61D-15 1.08D-09 XBig12= 1.60D-08 2.65D-05. 3 vectors produced by pass 5 Test12= 7.61D-15 1.08D-09 XBig12= 1.24D-12 1.08D-07. 2 vectors produced by pass 6 Test12= 7.61D-15 1.08D-09 XBig12= 4.60D-16 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 418 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.765 -3.058 145.786 2.659 6.302 104.956 189.456 -2.525 252.496 15.181 32.448 199.465 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1537.600S 2018-04-24T18:15:30.000+02:00 -100.64636 -18.77534 -14.03194 -14.01072 -13.98780 -9.99882 -9.95980 -9.95440 -9.94826 -9.94593 -9.94586 -9.94467 -9.92747 -9.89184 -9.12489 -6.94845 -6.93833 -6.93824 -0.94323 -0.88611 -0.83393 -0.82033 -0.76089 -0.72037 -0.68548 -0.67345 -0.63423 -0.60706 -0.58721 -0.54969 -0.53286 -0.49978 -0.46437 -0.46026 -0.44612 -0.43605 -0.43100 -0.42312 -0.40618 -0.39706 -0.38389 -0.37775 -0.35709 -0.35074 -0.34279 -0.32868 -0.32270 -0.31377 -0.30333 -0.29756 -0.29129 -0.28444 -0.27350 -0.23471 -0.22885 -0.21785 -0.21611 -0.19315 -0.04458 -0.01387 -0.00594 0.02902 0.04382 0.05788 0.08352 0.08620 0.08990 0.09836 0.10789 0.11517 0.12252 0.12513 0.13389 0.14163 0.15033 0.15858 0.16492 0.16666 0.17066 0.17503 0.17948 0.19087 0.19619 0.20664 0.21588 0.21766 0.22828 0.23659 0.24595 0.25793 0.26012 0.26628 0.28565 0.30291 0.31441 0.31738 0.32491 0.32820 0.34516 0.35900 0.36726 0.37260 0.38822 0.39581 0.41544 0.41947 0.43371 0.43959 0.45997 0.46384 0.49146 0.49635 0.51212 0.51680 0.53281 0.57007 0.57899 0.60149 0.61755 0.63644 0.64479 0.67640 0.70968 0.71538 0.73034 0.75310 0.76720 0.80008 0.81744 0.82475 0.84750 0.85892 0.87959 0.88683 0.92493 0.93493 0.95416 0.95746 0.97889 1.01187 1.01961 1.02969 1.03200 1.04231 1.06306 1.08077 1.08924 1.10595 1.13095 1.13867 1.15472 1.20158 1.21290 1.24517 1.24969 1.32846 1.36752 1.42768 1.46318 1.49778 1.50871 1.72104 5.95197 5.96729 5.98299 8.70651 22.40828 22.50530 22.53344 22.55952 22.58748 22.63929 22.64534 22.66364 22.67735 31.47384 31.48715 31.50276 41.50913 217.57788 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 Cl O N N N 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 -0.212132 -0.296533 -0.241231 -0.602536 -0.011684 -0.158730 -0.142970 -0.055220 -0.073178 -0.434877 -0.350312 -0.739331 -0.197130 -0.489928 0.269363 0.267745 0.231216 0.300589 0.301034 0.306871 0.235561 0.200328 0.265116 0.216467 0.206855 0.290025 0.263578 0.201638 0.233170 0.216238 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 Cl O N N N C C C C C C C C C -0.212132 -0.296533 0.065640 -0.048933 -0.011684 0.110633 0.124776 0.175996 0.227410 -0.133843 0.085577 -0.050893 -0.197130 0.161118 0.00000 -7.46355907e-01 -2.18677191e+00 -3.28419061e-01 1.30765029e+02 -3.05843576e+00 1.45786156e+02 2.65864330e+00 6.30228282e+00 1.04955758e+02 -10.6283 -4.3640 0.0014 0.0014 0.0018 9.8245 45.2411 50.6301 68.2708 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.1626 50.5096 68.1438 87.4976 104.9562 119.8150 135.2472 162.4444 209.8034 221.7433 252.8120 270.0931 283.2261 289.7859 305.9889 328.8679 371.6278 378.2516 400.5381 441.3047 446.5373 509.6000 518.7441 565.9420 597.0144 607.2760 649.9972 746.6045 822.7659 826.4315 872.4487 927.4002 971.1763 996.6562 1018.0530 1030.6935 1052.7149 1065.0767 1100.4257 1106.1796 1111.5649 1124.4860 1129.8990 1151.1061 1158.7594 1169.1714 1218.8459 1224.8804 1246.6974 1274.0032 1286.6198 1298.9972 1323.1813 1331.3773 1342.1003 1368.9633 1376.8375 1385.3344 1410.7693 1439.3567 1458.4532 1467.2506 1467.4292 1472.2771 1484.6387 1489.2325 1632.3150 2197.9222 2917.7312 2930.4689 2938.6953 2971.9152 2981.0170 2987.4223 2995.9204 3010.2578 3034.4100 3070.5764 3105.8830 3112.4737 3131.0346 3475.5885 3507.0531 3613.2716 3.6466 5.4246 4.8387 2.5841 4.6505 11.6356 4.7305 6.2440 1.3009 1.0433 1.2913 2.9736 3.3765 4.1447 3.4765 2.7498 3.1006 4.4281 2.8047 3.1879 4.4735 2.4395 1.9839 4.2515 3.2817 4.3742 1.6657 3.5185 2.5067 3.0823 2.4058 2.1273 2.5062 2.8245 1.5528 2.0750 4.2825 1.7729 2.1002 1.9703 1.5373 1.6174 1.8823 1.7680 1.8698 1.6016 1.5206 1.1761 1.3833 1.6004 1.3782 1.2866 1.3911 1.5340 1.4602 1.2908 1.3365 1.2605 2.3124 1.1470 1.0507 1.0912 1.1254 1.1326 1.0707 1.1575 1.0978 12.5847 1.0824 1.0402 1.0500 1.0792 1.0378 1.1050 1.0836 1.1029 1.0860 1.0992 1.0981 1.0977 1.0912 1.0455 1.0764 1.0980 0.0044 0.0082 0.0132 0.0117 0.0302 0.0984 0.0510 0.0971 0.0337 0.0302 0.0486 0.1278 0.1596 0.2051 0.1918 0.1752 0.2523 0.3733 0.2651 0.3658 0.5256 0.3733 0.3145 0.8023 0.6892 0.9504 0.4146 1.1555 0.9998 1.2404 1.0789 1.0780 1.3927 1.6530 0.9482 1.2988 2.7962 1.1849 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