Gaussian 09 GINC-KIMIK2035 CBGUSER 000060750 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 252.1108063999999 0 1 AuxInfo=1/0/N:17,15,14,12,18,10,13,16,11,1,2,9,8,7,5,4,6,3/E:(10,11)/CRV:1.3,2.3,5.3,8.3,13.2,17.1/rA:29FFOOOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s4;s1s2s10;s3s10;s3s7s11;s5s12;s7;s6s7s8;s15;s8s9s17;s10;s12;s13;s14;s14;s4;s15;s5;s17;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12248.inp" -scrdir="/scratch/" chk=000060750.chk nprocshared=4 mem=7GB #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 000060750 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 19 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 3 3 4 4 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 14 14 15 15 17 17 11 11 12 13 10 24 14 26 16 13 15 16 16 18 18 28 29 11 12 19 13 14 20 21 22 23 17 25 18 27 1.344 1.3539 1.4393 1.4403 1.4119 0.9724 1.4185 0.9725 1.2325 1.4362 1.3861 1.4174 1.3845 1.3073 1.3757 1.0147 1.0144 1.506 1.5175 1.0943 1.5153 1.5178 1.0978 1.095 1.0928 1.0942 1.3316 1.0777 1.4862 1.0818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 10 14 13 13 15 16 18 18 28 4 4 4 11 11 12 1 1 1 2 2 10 3 3 3 10 10 14 3 3 3 7 7 11 5 5 5 12 12 22 7 7 17 6 6 7 15 15 18 8 8 9 3 4 5 7 7 7 8 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 16 16 16 17 17 17 18 18 18 13 24 26 15 16 16 18 28 29 29 11 12 19 12 19 19 2 10 13 10 13 13 10 14 20 14 20 20 7 11 21 11 21 21 12 22 23 22 23 23 17 25 25 7 8 8 18 27 27 9 17 17 108.648 108.132 107.492 118.673 122.005 119.322 121.0741 122.0166 120.8778 117.1055 112.499 111.7608 107.9782 100.8272 111.0327 112.7227 107.7741 112.2028 113.389 110.8018 109.4794 103.1721 105.4501 109.7211 107.0604 113.3948 111.6831 109.2743 108.2744 106.367 108.1344 112.8978 109.9381 111.0227 108.8585 107.6307 108.1344 112.9016 110.8783 108.2821 122.7407 119.3421 117.9168 120.9574 120.1836 118.859 116.3574 123.1786 120.464 120.1561 121.6468 118.1971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 13 13 13 12 12 12 24 24 24 26 26 26 15 15 15 16 16 16 13 13 16 16 13 13 15 15 18 18 16 16 28 28 29 29 4 4 4 12 12 12 19 19 19 4 4 4 11 11 11 19 19 19 1 1 1 2 2 2 10 10 10 3 3 3 10 10 10 20 20 20 7 7 25 25 15 15 27 27 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 12 12 12 13 13 13 10 10 10 14 14 14 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 10 14 20 7 11 21 11 12 19 12 22 23 3 11 21 3 11 21 17 25 17 25 6 8 6 8 6 7 9 17 8 17 8 17 1 2 13 1 2 13 1 2 13 3 14 20 3 14 20 3 14 20 3 7 21 3 7 21 3 7 21 5 22 23 5 22 23 5 22 23 18 27 18 27 8 9 8 9 21.8059 144.2648 -97.2581 -119.103 2.5009 121.8165 -53.1291 59.4687 -176.0045 -59.2109 63.4759 -179.7518 32.3247 -85.1667 150.2594 -147.7251 94.7835 -29.7904 179.9611 0.1962 0.0095 -179.7553 -0.0458 179.9794 179.9041 -0.0707 -179.9167 0.0584 179.9917 0.0123 -179.9489 0.0312 -0.0253 179.9549 -80.929 39.5858 156.6681 159.8774 -79.6079 37.4744 40.2153 160.73 -82.1877 -156.6503 83.2818 -40.7091 -36.9251 -156.993 79.0161 81.5152 -38.5526 -162.5435 -147.3948 -28.7869 95.1926 92.2226 -149.1696 -25.1901 -25.7896 92.8183 -143.2022 61.9189 -57.5365 -179.2454 179.5276 60.0722 -61.6367 -55.1794 -174.6348 63.6563 0.0582 -179.8999 179.8263 -0.1318 -0.0713 179.9488 179.888 -0.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 174 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7704 LenP2D= 25726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.77D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00508 0.00518 0.00787 0.01258 0.01388 0.01455 0.01601 0.01770 0.01973 0.02013 0.02018 0.02237 0.02503 0.02679 0.03386 0.03736 0.04101 0.05112 0.05193 0.05670 0.05760 0.05937 0.06037 0.06310 0.06635 0.08133 0.08486 0.09065 0.10927 0.11620 0.11872 0.13889 0.14418 0.15346 0.15654 0.15949 0.15998 0.16017 0.16418 0.16524 0.17861 0.19622 0.21112 0.22065 0.22578 0.23035 0.24554 0.25010 0.25102 0.27646 0.28301 0.30026 0.30526 0.31305 0.31874 0.33893 0.34199 0.34332 0.34347 0.34543 0.34621 0.35785 0.36401 0.37183 0.39310 0.41792 0.43276 0.44318 0.45195 0.45241 0.45822 0.46799 0.49018 0.50242 0.51667 0.52931 0.53659 0.57903 0.62142 0.89487 RFO step: Lambda=-9.43496878D-08. 1 2 3 0.00194798 0.00000177 0.00000000 0.00000259 0.00000227 0.00000227 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 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 2.68840 2.72675 2.82662 2.80451 2.72747 1.87581 2.76139 1.87427 2.38068 2.73191 2.61299 2.81221 2.60776 2.55153 2.59477 1.92063 1.92648 2.93435 2.93046 2.08694 2.96118 2.88074 2.09796 2.09418 2.10104 2.08320 2.60104 2.06457 2.74249 2.06237 1.85578 1.91321 1.88818 2.11833 2.04596 2.11744 2.11638 2.13131 2.05482 2.09701 2.00973 2.01024 1.85001 1.77935 1.89494 1.91759 1.84621 1.96449 1.97701 1.89846 1.90486 1.87129 1.79687 1.86793 1.90953 2.02014 1.93528 1.92627 1.91264 1.80857 1.95146 2.03468 1.85465 1.90403 1.94618 1.94638 1.84568 1.90575 1.91482 1.90387 2.11034 2.03827 2.13437 2.06005 2.19467 2.02846 2.03930 2.10798 2.13589 2.03321 2.15357 2.09640 0.76151 2.89868 -1.29727 -2.72928 -0.54602 1.50222 -0.63911 1.42489 -2.73423 -0.97851 1.15700 -3.05888 0.91747 -1.12857 3.02881 -2.16712 2.07002 -0.05578 -3.11775 0.00266 -0.03550 3.08491 -0.01668 3.12971 -3.10130 0.04509 3.12519 -0.02162 3.13637 -0.01070 -3.13526 0.01162 -0.00257 -3.13888 -1.59395 0.44610 2.50380 2.50001 -1.74312 0.31458 0.47628 2.51633 -1.70915 -2.82889 1.42293 -0.78831 -0.64000 -2.67137 1.40058 1.36716 -0.66421 -2.87544 -2.05135 0.05108 2.15073 2.18005 -2.00071 0.09895 0.12652 2.22895 -1.95458 1.14529 -1.01343 -3.09911 3.13627 0.97755 -1.10813 -0.93115 -3.08986 1.10764 0.00254 3.13882 -3.11669 0.01960 0.02164 -3.12562 -3.11455 0.02138 -0.00012 -0.00004 0.00001 -0.00002 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00002 -0.00007 0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 0.00009 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00035 -0.00021 0.00018 -0.00026 0.00011 0.00004 -0.00011 0.00000 -0.00003 0.00011 -0.00006 0.00032 -0.00011 -0.00009 -0.00003 0.00001 0.00000 0.00025 0.00006 0.00002 0.00028 -0.00010 0.00006 0.00005 0.00005 0.00003 0.00006 0.00002 0.00004 0.00000 -0.00008 0.00003 0.00005 0.00018 -0.00014 -0.00001 0.00017 -0.00002 0.00017 -0.00015 0.00004 -0.00012 0.00011 0.00016 -0.00023 0.00004 0.00012 -0.00012 -0.00010 0.00020 0.00011 -0.00019 0.00009 0.00011 -0.00021 0.00011 -0.00010 -0.00002 0.00015 0.00011 -0.00004 -0.00015 0.00015 -0.00023 0.00007 0.00005 0.00006 0.00008 -0.00012 -0.00015 0.00005 -0.00002 -0.00003 -0.00006 0.00020 -0.00014 -0.00004 0.00009 -0.00005 0.00009 -0.00002 -0.00007 -0.00002 0.00020 0.00013 -0.00053 -0.00055 -0.00079 0.00106 0.00120 0.00126 0.00017 0.00036 0.00024 -0.00167 -0.00183 -0.00154 -0.00233 -0.00249 -0.00221 -0.00018 -0.00030 0.00051 0.00039 0.00009 0.00040 -0.00058 -0.00027 0.00019 -0.00015 0.00026 0.00034 0.00020 0.00013 -0.00007 -0.00015 -0.00127 -0.00107 -0.00093 -0.00125 -0.00105 -0.00091 -0.00128 -0.00108 -0.00094 0.00048 0.00024 0.00025 0.00057 0.00032 0.00034 0.00040 0.00015 0.00017 0.00130 0.00148 0.00140 0.00114 0.00132 0.00124 0.00094 0.00113 0.00104 -0.00032 -0.00049 -0.00029 -0.00008 -0.00024 -0.00004 -0.00013 -0.00030 -0.00009 -0.00033 -0.00035 -0.00020 -0.00022 -0.00010 -0.00002 -0.00008 0.00000 -0.00002 -0.00005 -0.00004 -0.00006 0.00000 0.00000 0.00003 0.00001 -0.00001 -0.00006 0.00000 -0.00002 0.00002 -0.00005 0.00004 0.00000 0.00000 0.00002 -0.00005 0.00000 0.00014 0.00004 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00005 -0.00001 -0.00001 -0.00009 0.00006 0.00003 -0.00003 -0.00003 -0.00001 0.00004 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-0.00196 -0.00178 -0.00204 -0.00175 -0.00157 -0.00217 -0.00188 -0.00170 0.00094 0.00066 0.00071 0.00088 0.00059 0.00065 0.00078 0.00050 0.00056 0.00218 0.00230 0.00217 0.00186 0.00199 0.00186 0.00171 0.00183 0.00170 -0.00012 -0.00032 -0.00014 0.00016 -0.00004 0.00014 0.00002 -0.00018 0.00000 -0.00009 -0.00016 -0.00012 -0.00019 -0.00012 -0.00064 -0.00005 -0.00057 2.68802 2.72649 2.82676 2.80419 2.72758 1.87585 2.76132 1.87428 2.38064 2.73195 2.61294 2.81251 2.60768 2.55139 2.59477 1.92064 1.92647 2.93462 2.93046 2.08695 2.96161 2.88069 2.09801 2.09419 2.10109 2.08322 2.60111 2.06459 2.74255 2.06237 1.85567 1.91322 1.88822 2.11842 2.04589 2.11747 2.11652 2.13127 2.05498 2.09690 2.00967 2.00996 1.85022 1.77959 1.89473 1.91768 1.84645 1.96432 1.97684 1.89860 1.90505 1.87110 1.79699 1.86807 1.90933 2.02020 1.93513 1.92628 1.91283 1.80859 1.95160 2.03446 1.85487 1.90369 1.94625 1.94643 1.84569 1.90586 1.91471 1.90372 2.11032 2.03819 2.13447 2.05994 2.19489 2.02834 2.03931 2.10801 2.13586 2.03332 2.15355 2.09630 0.76169 2.89905 -1.29690 -2.73026 -0.54715 1.50077 -0.63709 1.42696 -2.73206 -0.97821 1.15755 -3.05848 0.91527 -1.13080 3.02701 -2.16997 2.06715 -0.05823 -3.11802 0.00242 -0.03510 3.08534 -0.01653 3.12986 -3.10180 0.04459 3.12548 -0.02133 3.13688 -0.01069 -3.13540 0.01196 -0.00287 -3.13870 -1.59620 0.44414 2.50203 2.49797 -1.74488 0.31301 0.47411 2.51444 -1.71085 -2.82795 1.42359 -0.78759 -0.63913 -2.67078 1.40123 1.36794 -0.66370 -2.87488 -2.04918 0.05338 2.15290 2.18191 -1.99872 0.10081 0.12823 2.23078 -1.95288 1.14517 -1.01375 -3.09925 3.13642 0.97751 -1.10799 -0.93113 -3.09005 1.10764 0.00245 3.13866 -3.11681 0.01941 0.02152 -3.12625 -3.11460 0.02081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000017 0.006434 0.001948 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.275735e-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 3 3 4 4 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 14 14 15 15 17 17 11 11 12 13 10 24 14 26 16 13 15 16 16 18 18 28 29 11 12 19 13 14 20 21 22 23 17 25 18 27 1.4226 1.4429 1.4958 1.4841 1.4433 0.9926 1.4613 0.9918 1.2598 1.4457 1.3827 1.4882 1.38 1.3502 1.3731 1.0164 1.0194 1.5528 1.5507 1.1044 1.567 1.5244 1.1102 1.1082 1.1118 1.1024 1.3764 1.0925 1.4513 1.0914 -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 = -0.0001|-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 = 0.0001|-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 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 12 10 14 13 13 15 16 18 18 28 4 4 4 11 11 12 1 1 1 2 2 10 3 3 3 10 10 14 3 3 3 7 7 11 5 5 5 12 12 22 7 7 17 6 6 7 15 15 18 8 8 9 3 4 5 7 7 7 8 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 16 16 16 17 17 17 18 18 18 13 24 26 15 16 16 18 28 29 29 11 12 19 12 19 19 2 10 13 10 13 13 10 14 20 14 20 20 7 11 21 11 21 21 12 22 23 22 23 23 17 25 25 7 8 8 18 27 27 9 17 17 106.3286 109.6186 108.1849 121.3716 117.2251 121.3206 121.2596 122.1153 117.7328 120.15 115.1489 115.1781 105.9975 101.9495 108.5723 109.8701 105.7802 112.557 113.2745 108.7739 109.1407 107.2173 102.9531 107.0246 109.4079 115.7457 110.8834 110.367 109.5864 103.6232 111.8107 116.5786 106.2634 109.093 111.508 111.5192 105.7496 109.1911 109.7111 109.0838 120.9134 116.7844 122.2905 118.032 125.7452 116.2222 116.8435 120.7785 122.3773 116.4945 123.3902 120.1146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 13 13 13 12 12 12 24 24 24 26 26 26 15 15 15 16 16 16 13 13 16 16 13 13 15 15 18 18 16 16 28 28 29 29 4 4 4 12 12 12 19 19 19 4 4 4 11 11 11 19 19 19 1 1 1 2 2 2 10 10 10 3 3 3 10 10 10 20 20 20 7 7 25 25 15 15 27 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 12 12 12 13 13 13 10 10 10 14 14 14 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 10 14 20 7 11 21 11 12 19 12 22 23 3 11 21 3 11 21 17 25 17 25 6 8 6 8 6 7 9 17 8 17 8 17 1 2 13 1 2 13 1 2 13 3 14 20 3 14 20 3 14 20 3 7 21 3 7 21 3 7 21 5 22 23 5 22 23 5 22 23 18 27 18 27 8 9 8 43.6315 166.0823 -74.3278 -156.3762 -31.2845 86.071 -36.6182 81.6399 -156.6597 -56.0647 66.2914 -175.2607 52.5673 -64.6623 173.538 -124.1667 118.6036 -3.196 -178.6341 0.1523 -2.0339 176.7526 -0.9557 179.3191 -177.6915 2.5833 179.0603 -1.2385 179.7007 -0.6128 -179.6369 0.6657 -0.1471 -179.8445 -91.3266 25.5596 143.4574 143.2403 -99.8736 18.0243 27.2887 144.1748 -97.9273 -162.0834 81.528 -45.1666 -36.6695 -153.0582 80.2473 78.3325 -38.0562 -164.7507 -117.5339 2.9265 123.228 124.9076 -114.632 5.6695 7.2489 127.7093 -111.9892 65.6202 -58.065 -177.566 179.6949 56.0097 -63.4913 -53.351 -177.0362 63.4629 0.1455 179.8412 -178.5729 1.1228 1.2398 -179.0846 -178.4506 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.1108063999999 AuxInfo=1/0/N:17,15,14,12,18,10,13,16,11,1,2,9,8,7,5,4,6,3/E:(10,11)/CRV:1.3,2.3,5.3,8.3,13.2,17.1/rA:29FFOOOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s4;s1s2s10;s3s10;s3s7s11;s5s12;s7;s6s7s8;s15;s8s9s17;s10;s12;s13;s14;s14;s4;s15;s5;s17;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.179531 0.000000 3.511286 3.050439 0.000000 3.043312 2.672982 3.586312 0.000000 5.849237 5.166176 2.826025 4.411265 0.000000 3.341825 4.091566 4.098884 5.968997 6.891403 0.000000 2.685372 3.557869 2.331197 4.505796 4.904496 2.307683 0.000000 4.173041 5.565480 4.681237 6.643653 7.096612 2.269707 2.412502 0.000000 5.870318 7.496373 6.147118 7.966253 7.993942 4.595305 4.121357 2.325603 0.000000 2.367294 2.355679 2.353300 1.411872 3.759034 4.844218 3.151940 5.371870 6.708102 0.000000 1.344013 1.353895 2.366560 2.426657 4.676833 3.561540 2.460158 4.558555 6.301859 1.505982 0.000000 3.540878 2.881680 1.439311 2.425834 2.389000 5.151052 3.324987 5.719117 7.046345 1.517471 2.330080 0.000000 2.391532 2.344655 1.440305 3.623853 4.234950 2.817208 1.436215 3.743197 5.557358 2.367307 1.515297 2.339193 0.000000 4.748990 4.368738 2.418571 3.196992 1.418450 6.315249 4.215559 6.455799 7.356486 2.536787 3.700803 1.517753 3.589819 0.000000 3.427117 4.489137 2.656276 4.674575 4.557010 3.547701 1.386088 2.764444 3.636656 3.304819 3.222129 3.418504 2.427816 3.810716 0.000000 3.181066 4.266467 3.613838 5.632791 6.264121 1.232485 1.417429 1.384468 3.605856 4.374248 3.374165 4.673234 2.495930 5.630633 2.419632 0.000000 4.344364 5.705359 3.952618 5.813343 5.604123 4.035209 2.385545 2.440609 2.456254 4.505461 4.416882 4.706572 3.671395 4.905560 1.331591 2.802794 0.000000 4.644330 6.153417 4.824550 6.736655 6.857402 3.457043 2.746063 1.307318 1.375661 5.441053 4.971013 5.753271 4.182225 6.196225 2.395628 2.343975 1.486168 0.000000 2.538172 3.278388 2.815895 2.035825 4.034787 4.993625 3.083038 5.055993 6.068229 1.094287 2.156007 2.187013 2.801084 2.688115 2.839359 4.299506 3.856878 4.902965 0.000000 4.047922 2.755451 2.050350 2.591814 2.599279 5.627002 4.108779 6.519621 8.014134 2.176904 2.742252 1.097810 2.874492 2.146802 4.415970 5.355204 5.728818 6.689135 3.086522 0.000000 2.959133 2.424984 2.062859 4.357375 4.812348 2.498558 2.081930 3.983010 6.031647 3.265549 2.164661 3.076172 1.095040 4.397704 3.291907 2.629600 4.425279 4.676075 3.845351 3.294941 0.000000 4.804689 4.896473 2.698771 3.688461 2.035938 6.227006 3.972087 5.984728 6.587171 2.834396 3.965635 2.188267 3.731128 1.092751 3.231710 5.366626 4.139266 5.531202 2.559109 3.078801 4.661478 0.000000 5.167943 4.732455 3.373373 2.983661 2.043418 7.161522 5.096457 7.333171 8.179974 2.816642 4.191599 2.164417 4.410457 1.094243 4.680028 6.505682 5.730302 7.049040 2.956449 2.516390 5.227432 1.772474 0.000000 3.329981 2.284228 3.703318 0.972381 4.568504 6.068816 4.840284 7.044506 8.563864 1.947667 2.548439 2.588814 3.732672 3.563953 5.218872 5.907895 6.436058 7.278970 2.840432 2.347145 4.251687 4.253876 3.376832 0.000000 3.697205 4.481149 2.327596 4.159109 3.658692 4.431052 2.132313 3.842167 4.517123 2.840542 3.235854 2.764022 2.622984 2.842954 1.077729 3.396369 2.068435 3.383267 2.317727 3.832328 3.610187 2.166862 3.690600 4.759063 0.000000 5.766768 5.148425 2.426127 4.837857 0.972546 6.332299 4.420366 6.508397 7.435640 3.947210 4.603584 2.530882 3.857848 1.946056 4.122611 5.705798 5.137548 6.304552 4.208536 2.836178 4.340803 2.291484 2.842348 4.980031 3.356952 0.000000 5.163906 6.533313 4.601519 6.269336 5.758661 5.116171 3.381835 3.403703 2.699215 5.035490 5.211572 5.190801 4.553781 5.083109 2.126072 3.883688 1.081830 2.238153 4.245606 6.259200 5.378212 4.155372 5.829213 6.978828 2.428657 5.359190 0.000000 6.460265 8.105758 6.556299 8.286331 8.098792 5.504915 4.723868 3.251126 1.014701 7.053373 6.846644 7.359720 6.136904 7.470754 3.967647 4.437470 2.654174 2.098132 6.306568 8.380231 6.716353 6.597602 8.248398 8.956242 4.678347 7.582385 2.470204 0.000000 6.372552 8.018610 6.877369 8.701880 8.877052 4.738307 4.737112 2.566179 1.014391 7.459208 6.900128 7.837796 6.158761 8.253060 4.473218 3.947369 3.392095 2.086566 6.875132 8.761887 6.505539 7.529561 9.090787 9.255959 5.419858 8.284368 3.712404 1.731061 0.000000 0.6677080 0.2997101 0.2455567 -18.72902 -14.07554 -14.03878 -13.99108 -10.09141 -10.02668 -10.02424 -10.00888 -9.99733 -9.98571 -9.97694 -9.96914 -9.93194 -1.21074 -1.14342 -1.03474 -0.99441 -0.98325 -0.96550 -0.91405 -0.89426 -0.82714 -0.76607 -0.75818 -0.72462 -0.66290 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92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13094 0.86129 1.02665 0.90599 1.30739 1.33922 1.29906 0.41208 0.43704 0.40313 1.13094 0.86130 1.02528 0.90348 1.31445 1.26568 1.36581 0.42983 0.39410 0.45330 1.13231 0.85937 0.93890 0.92194 1.07167 1.13355 1.24020 0.22727 0.34270 0.39604 1.13227 0.85948 0.94445 0.90295 1.07236 1.23090 1.16723 0.29855 0.40784 0.38101 1.13227 0.85955 0.94436 0.88985 1.16270 1.27503 1.03276 0.38228 0.48334 0.25133 1.13246 0.85922 0.97198 0.84176 1.31519 1.04624 1.04086 0.42942 0.25007 0.33336 1.15912 0.83102 0.82761 0.67664 0.97490 1.02997 1.11867 0.08963 0.15741 0.31971 1.15958 0.83045 0.87918 0.69341 1.06180 0.99197 0.93809 0.21146 0.04719 0.19007 1.15907 0.83132 0.82126 0.73986 0.97401 1.04121 1.13756 0.20736 0.26880 0.44028 1.17426 0.81403 0.74403 0.53446 0.82603 0.89309 0.90791 0.10048 0.09021 0.17048 1.17443 0.81377 0.79257 0.28097 0.81291 0.81053 0.85485 0.05177 0.08120 0.03511 1.17435 0.81395 0.74887 0.52195 0.82103 0.93947 0.83390 0.07124 0.11468 0.11370 1.17431 0.81399 0.75194 0.56831 0.78812 0.82440 0.97795 -0.00972 0.05662 0.22779 1.17431 0.81415 0.74635 0.59477 0.96752 0.84700 0.81646 0.22516 0.08406 0.07579 1.17433 0.81411 0.77099 0.36073 1.00186 0.83105 0.79251 0.04676 0.05416 0.14062 1.17438 0.81432 0.79215 0.17951 0.85461 0.86388 0.82444 0.23980 0.08453 0.13895 1.17422 0.81418 0.74071 0.53602 0.89886 0.90983 0.86723 0.01889 0.19829 0.24621 1.17445 0.81420 0.78259 0.27653 0.87282 0.87421 0.79507 0.06578 0.06103 0.12668 0.51668 0.18089 0.51701 0.20973 0.50958 0.15711 0.52281 0.29491 0.51550 0.23123 0.49090 0.15336 0.52054 0.22687 0.49332 0.14711 0.51583 0.24772 0.49504 0.18566 0.48797 0.17268 -0.5465 5.8324 -2.8515 6.5151 -94.7736 -111.3086 -108.2588 -25.1399 12.0297 -5.2870 10.0067 -6.5282 -3.4785 -25.1399 12.0297 -5.2870 -114.2371 -0.2426 15.9882 -27.9316 19.4942 -49.4613 -14.4240 10.8535 -22.4498 -8.0505 -3023.6912 -1403.9402 -546.0576 -457.4899 170.2413 -167.2718 -4.4510 36.2949 12.7694 -883.1886 -752.1259 -299.5740 -95.9086 27.5217 -21.4845 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 0 252.1108063999999 AuxInfo=1/0/N:17,15,14,12,18,10,13,16,11,1,2,9,8,7,5,4,6,3/E:(10,11)/CRV:1.3,2.3,5.3,8.3,13.2,17.1/rA:29FFOOOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s4;s1s2s10;s3s10;s3s7s11;s5s12;s7;s6s7s8;s15;s8s9s17;s10;s12;s13;s14;s14;s4;s15;s5;s17;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.285269 0.000000 3.416836 3.449535 0.000000 3.296486 2.696791 3.701998 0.000000 5.929953 5.625288 2.920471 4.603570 0.000000 4.358699 3.988950 3.859757 6.194716 6.446990 0.000000 2.776778 3.495499 2.393929 4.962085 5.270075 2.358787 0.000000 4.693396 5.399074 4.656036 7.309330 7.350448 2.350021 2.435921 0.000000 5.965807 7.267445 6.234785 8.870041 8.755239 4.665596 4.117108 2.315731 0.000000 2.475853 2.436269 2.383699 1.443317 3.882098 5.167665 3.655756 6.064844 7.560712 0.000000 1.422638 1.442935 2.398635 2.529661 4.822701 3.885418 2.563694 4.809629 6.450993 1.552789 0.000000 3.616066 3.216572 1.495784 2.528309 2.468313 4.938073 3.634089 6.001963 7.611646 1.550734 2.411030 0.000000 2.498213 2.453623 1.484083 3.742494 4.334108 2.747148 1.445663 3.739145 5.561089 2.511383 1.566988 2.384971 0.000000 4.786123 4.686983 2.428260 3.324854 1.461267 6.220011 4.732796 7.043454 8.409089 2.604295 3.786224 1.524422 3.708056 0.000000 2.956050 4.394878 2.904077 5.363819 5.530275 3.618180 1.382735 2.817781 3.669201 3.988222 3.187327 4.108741 2.466408 4.894164 0.000000 3.861203 4.176935 3.559435 6.134086 6.317834 1.259803 1.488157 1.379968 3.602384 4.939195 3.672311 4.818466 2.504597 5.983842 2.503175 0.000000 4.015680 5.581605 4.193750 6.696126 6.697082 4.121354 2.400416 2.466989 2.447686 5.342513 4.472322 5.464860 3.729868 6.163147 1.376414 2.865196 0.000000 4.748799 5.965003 4.898849 7.541537 7.513087 3.559591 2.744259 1.350213 1.373092 6.225912 5.116614 6.260744 4.188625 7.121525 2.409290 2.379314 1.451264 0.000000 2.526094 3.300491 2.775813 2.044833 4.119104 5.760886 3.884696 6.260636 7.451104 1.104361 2.173275 2.188276 3.062271 2.723485 3.821778 5.304637 5.097982 6.181435 0.000000 4.202077 3.144831 2.138577 2.725398 2.688477 4.912908 4.130965 6.365848 8.194334 2.205606 2.827297 1.110193 2.743423 2.175870 4.874857 5.074526 6.216496 6.829919 3.102311 0.000000 3.242318 2.426165 2.157011 4.174963 4.683774 2.154363 2.053134 3.824119 5.926334 3.188662 2.195353 2.877879 1.108191 4.275585 3.339366 2.451495 4.450237 4.591456 3.956906 2.802060 0.000000 4.674749 5.097069 2.641633 3.718588 2.136198 6.482975 4.667681 6.934687 8.023420 2.825820 3.960339 2.162012 3.909329 1.111821 4.508885 6.030909 5.687061 6.801669 2.504437 3.090319 4.694264 0.000000 5.285088 5.007786 3.396589 3.112948 2.055488 7.073170 5.652887 8.019543 9.416727 2.887575 4.296193 2.161640 4.519029 1.102380 5.834772 6.911489 7.130556 8.116103 3.015531 2.530892 5.020452 1.803564 0.000000 3.472799 2.205355 3.986279 0.992637 5.046408 5.931329 5.067720 7.299676 9.033302 2.007626 2.583940 2.897919 3.779362 3.930951 5.689808 6.056941 7.012996 7.695057 2.855586 2.749825 3.959580 4.480545 3.753578 0.000000 2.788242 4.403027 2.678969 4.799598 5.010669 4.469539 2.113548 3.908570 4.600545 3.424026 3.019855 3.637935 2.640392 4.212936 1.092524 3.472541 2.166745 3.429427 3.017732 4.571535 3.693891 3.667958 5.097235 5.293370 0.000000 5.806074 5.615264 2.517433 5.032254 0.991820 5.822884 4.701272 6.608807 7.981069 4.078977 4.737008 2.614339 3.949259 2.005897 4.967138 5.649660 6.045768 6.776778 4.315356 2.896166 4.281150 2.433183 2.879457 5.425652 4.579393 0.000000 4.601846 6.402426 4.893010 7.234150 7.160198 5.212472 3.392423 3.452432 2.737653 5.896685 5.202406 6.081181 4.614612 6.589101 2.150104 3.956094 1.091358 2.234616 5.461605 6.938762 5.432392 5.949778 7.529647 7.660773 2.518629 6.540895 0.000000 6.376389 7.901539 6.738319 9.303060 9.149295 5.591023 4.744865 3.257413 1.016353 7.982478 6.977480 8.086201 6.181461 8.763667 4.028027 4.461915 2.670885 2.098134 7.737772 8.765951 6.672501 8.259632 9.762711 9.554085 4.804697 8.392726 2.535122 0.000000 6.608953 7.701682 6.846023 9.512211 9.390220 4.718574 4.670060 2.468882 1.019447 8.232886 7.030994 8.239909 6.081352 9.114037 4.463595 3.848089 3.360005 2.056074 8.222696 8.722808 6.281821 8.811917 10.128084 9.588777 5.461846 8.585330 3.749895 1.764385 0.000000 0.6903693 0.2494187 0.2239844 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= 198 198 198 198 198 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7563 LenP2D= 24993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.86D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1012.82955284359 -1012.55744360872 0.272109234867 -1013.05782248458 -0.500378875860 -1013.08173260175 -0.023910117165 -1013.16102361706 -0.079291015311 -1013.18319775367 -0.022174136608 -1013.18525453988 -0.002056786213 -1013.18547312725 -0.000218587371 -1013.18550686326 -0.000033736006 -1013.18551088783 -0.000004024575 -1013.18564844686 -0.000137559024 -1013.18564878242 -0.000000335566 -1013.18564873786 0.000000044561 -1013.18564898721 -0.000000249346 -1013.18564900819 -0.000000020982 -1013.18564900861 -0.000000000418 -1013.18564900876 -0.000000000157 -1013.18564900874 0.000000000027 -1013.18564901 18 1.010420644205e+03 -5.337367100267e+03 1.834884843761e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.15009521e-01 2.29464156e+00 -1.12186057e+00 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 9 9 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.036928728 -0.029707199 -0.035056439 0.040042265 -0.040266611 0.025259497 -0.008518441 0.013136167 0.017800880 0.010057806 0.003333589 -0.028820485 0.023622771 0.018113746 0.013692075 0.015311320 -0.037635736 0.024232767 -0.006687086 0.024282852 -0.014204260 -0.008091031 -0.011417814 0.006482225 -0.001508421 0.002854342 -0.001721693 0.015390733 0.001754623 -0.000469377 -0.015398542 0.041994390 -0.001184276 0.016520639 0.013439319 -0.015842015 -0.013326247 -0.005209673 0.031805046 -0.000332544 -0.005345122 -0.002491885 0.025272565 -0.004538787 0.001701109 -0.020234622 0.001194822 -0.002686735 -0.053692326 0.000067739 -0.007193377 0.008262629 0.034391908 -0.018944916 -0.001985253 0.000548264 -0.004092792 0.009483423 -0.003022325 -0.001127979 -0.006493473 -0.007049783 0.001895903 -0.012109416 -0.001698735 -0.012111308 0.005003364 -0.001627838 -0.001771246 0.011663264 -0.011923324 0.008024162 0.010727828 0.000979209 0.003617174 -0.010593338 0.001348674 0.013728749 0.002356574 0.005983244 -0.003040959 0.002804230 0.001979221 -0.000835758 -0.000619945 -0.005959163 0.003355915 0.053692326 0.016778854 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1013.22427214873 -1013.22431149482 -0.000039346080 -1013.22430880201 0.000002692803 -1013.22431248749 -0.000003685479 -1013.22431259242 -0.000000104932 -1013.22431262629 -0.000000033869 -1013.22431263008 -0.000000003789 -1013.22431263066 -0.000000000578 -1013.22431263069 -0.000000000030 -1013.22431263067 0.000000000015 -1013.22431263 10 1.008883343730e+03 -5.231357084568e+03 1.783235995770e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.309472 -24.308570 -18.812243 -18.799371 -18.772130 -18.740150 -14.078388 -14.044087 -13.999478 -10.097225 -10.031664 -10.027138 -10.016137 -10.003172 -9.986136 -9.985740 -9.966883 -9.935975 -1.163487 -1.112756 -0.999512 -0.974331 -0.967183 -0.940642 -0.909379 -0.890489 -0.824348 -0.749758 -0.747542 -0.713164 -0.655830 -0.620902 -0.611835 -0.585577 -0.579039 -0.539124 -0.532682 -0.518679 -0.510197 -0.500403 -0.489800 -0.473913 -0.467435 -0.452151 -0.434332 -0.420918 -0.418053 -0.414138 -0.404368 -0.388172 -0.383783 -0.379067 -0.374534 -0.365597 -0.362216 -0.356366 -0.350997 -0.326154 -0.322225 -0.313195 -0.296013 -0.270999 -0.250190 -0.235493 -0.233875 -0.227824 -0.221747 -0.217685 -0.088670 -0.041876 -0.033382 -0.006831 0.033427 0.038287 0.040964 0.053407 0.063674 0.066642 0.077569 0.086616 0.091057 0.097273 0.106321 0.118617 0.122819 0.127716 0.135448 0.143760 0.154101 0.159359 0.178424 0.185980 0.197415 0.208491 0.212065 0.217683 0.231070 0.241958 0.248231 0.255288 0.273926 0.277848 0.284746 0.299182 0.307740 0.308622 0.320386 0.328910 0.336663 0.342101 0.349544 0.360825 0.364907 0.368185 0.382462 0.392335 0.400467 0.406770 0.408690 0.422847 0.430092 0.460632 0.467421 0.473674 0.502564 0.519464 0.532386 0.539034 0.552510 0.574586 0.586362 0.597722 0.639459 0.646409 0.657129 0.673650 0.684647 0.715471 0.741749 0.743051 0.762385 0.779607 0.791989 0.794541 0.809740 0.836208 0.847353 0.858718 0.861284 0.871466 0.886518 0.896664 0.912184 0.924205 0.936700 0.960886 0.976951 0.985039 1.001194 1.016906 1.025744 1.044654 1.058960 1.065503 1.076129 1.085173 1.113986 1.128107 1.148665 1.171230 1.195706 1.234273 1.285559 1.329088 1.355630 1.417420 1.445995 1.470398 1.644782 1.688450 1.703796 1.765356 1.911967 2.039300 22.297486 22.353577 22.417551 22.471361 22.491992 22.524128 22.568004 22.608761 22.664570 31.440493 31.469041 31.538800 41.475373 41.489331 41.521070 41.553782 52.958118 52.989515 37.167292 37.166874 29.117094 29.117803 29.118778 29.117247 22.044630 22.045672 22.045042 15.960989 15.958680 15.957657 15.958135 15.957441 15.955679 15.957037 15.958450 15.954085 3.434460 3.880599 2.260205 2.436413 2.456187 2.552098 2.148952 2.087960 2.043450 1.984715 1.852063 1.859035 1.737839 1.713290 1.863241 2.005130 1.741516 1.494354 1.893364 1.967235 1.568377 1.700793 1.993427 1.586453 1.770361 1.631402 1.848042 1.703412 1.481599 1.376396 1.505400 2.263116 1.851312 2.209953 2.531248 2.851454 2.858975 2.685884 1.601821 2.278854 1.953138 2.073751 2.165697 2.315211 2.283753 2.015782 2.024971 1.943321 2.420069 1.977010 1.810707 1.995485 2.490530 2.656896 2.340857 1.663767 1.790532 2.255196 1.754688 1.547338 2.212695 2.144246 1.403581 1.579382 1.806429 1.721511 1.955068 1.683048 1.934451 1.846340 2.260453 1.896088 2.142950 1.934511 1.647189 1.817844 1.508659 1.692061 1.922923 1.979064 1.876738 1.664733 1.494900 1.701757 1.875617 2.092578 1.956905 1.677974 1.782856 1.889286 1.727578 1.995438 2.107721 2.140285 2.023332 2.082451 2.092049 2.621023 1.876755 1.997342 2.213053 1.846591 2.079966 1.980372 2.457233 2.087380 1.984196 3.338689 2.371602 1.989173 2.706163 2.313072 2.128067 2.273825 2.396951 2.373780 2.268921 2.592730 2.160084 2.646749 2.696138 2.656329 2.866507 2.676561 2.663214 2.919756 2.769450 2.852836 2.840373 2.943231 2.954832 2.908829 2.973400 3.087263 3.053181 2.811812 2.717603 2.924658 2.836418 2.889262 3.064182 2.936461 3.046589 3.024494 2.865422 3.042704 2.852622 2.709465 2.777866 2.823891 3.310268 3.008301 3.031007 3.342055 3.247264 3.571294 3.242254 3.315227 3.979761 3.985147 4.758428 5.127157 4.893002 5.294111 6.425484 6.276451 57.406506 57.410002 57.397993 57.408769 57.397609 57.395416 57.390739 57.379175 57.394262 80.071094 80.074243 80.071835 105.851268 105.847949 105.843992 105.844773 135.432961 135.435776 1.008883343730D+03 PT3341.800S Sun Jun 4 12:46:33 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 F F O O O O N N N C C C C C C C C C H H H H H H H H H H H -0.122776 -0.144169 -0.263941 -0.397025 -0.413463 -0.220557 -0.184681 -0.003191 -0.620722 -0.254974 0.291888 -0.153147 -0.173694 -0.345581 0.012876 0.033408 -0.404435 0.156626 0.302426 0.273264 0.333303 0.182288 0.253271 0.355738 0.252589 0.359576 0.236457 0.319295 0.339351 0.00000 -18.74015 -14.07839 -14.04409 -13.99948 -10.09722 -10.03166 -10.02714 -10.01614 -10.00317 -9.98614 -9.98574 -9.96688 -9.93598 -1.16349 -1.11276 -0.99951 -0.97433 -0.96718 -0.94064 -0.90938 -0.89049 -0.82435 -0.74976 -0.74754 -0.71316 -0.65583 -0.62090 -0.61183 -0.58558 -0.57904 -0.53912 -0.53268 -0.51868 -0.51020 -0.50040 -0.48980 -0.47391 -0.46744 -0.45215 -0.43433 -0.42092 -0.41805 -0.41414 -0.40437 -0.38817 -0.38378 -0.37907 -0.37453 -0.36560 -0.36222 -0.35637 -0.35100 -0.32615 -0.32223 -0.31319 -0.29601 -0.27100 -0.25019 -0.23549 -0.23387 -0.22782 -0.22175 -0.21768 -0.08867 -0.04188 -0.03338 -0.00683 0.03343 0.03829 0.04096 0.05341 0.06367 0.06664 0.07757 0.08662 0.09106 0.09727 0.10632 0.11862 0.12282 0.12772 0.13545 0.14376 0.15410 0.15936 0.17842 0.18598 0.19741 0.20849 0.21206 0.21768 0.23107 0.24196 0.24823 0.25529 0.27393 0.27785 0.28475 0.29918 0.30774 0.30862 0.32039 0.32891 0.33666 0.34210 0.34954 0.36083 0.36491 0.36819 0.38246 0.39234 0.40047 0.40677 0.40869 0.42285 0.43009 0.46063 0.46742 0.47367 0.50256 0.51946 0.53239 0.53903 0.55251 0.57459 0.58636 0.59772 0.63946 0.64641 0.65713 0.67365 0.68465 0.71547 0.74175 0.74305 0.76238 0.77961 0.79199 0.79454 0.80974 0.83621 0.84735 0.85872 0.86128 0.87147 0.88652 0.89666 0.91218 0.92421 0.93670 0.96089 0.97695 0.98504 1.00119 1.01691 1.02574 1.04465 1.05896 1.06550 1.07613 1.08517 1.11399 1.12811 1.14867 1.17123 1.19571 1.23427 1.28556 1.32909 1.35563 1.41742 1.44599 1.47040 1.64478 1.68845 1.70380 1.76536 1.91197 2.03930 22.29749 22.35358 22.41755 22.47136 22.49199 22.52413 22.56800 22.60876 22.66457 31.44049 31.46904 31.53880 41.47537 41.48933 41.52107 41.55378 52.95812 52.98951 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.30947 -24.30857 -18.81224 -18.79937 -18.77213 -18.74015 -14.07839 -14.04409 -13.99948 -10.09722 -10.03166 -10.02714 -10.01614 -10.00317 -9.98614 -9.98574 -9.96688 -9.93598 -1.16349 -1.11276 -0.99951 -0.97433 -0.96718 -0.94064 -0.90938 -0.89049 -0.82435 -0.74976 -0.74754 -0.71316 -0.65583 -0.62090 -0.61183 -0.58558 -0.57904 -0.53912 -0.53268 -0.51868 -0.51020 -0.50040 -0.48980 -0.47391 -0.46744 -0.45215 -0.43433 -0.42092 -0.41805 -0.41414 -0.40437 -0.38817 -0.38378 -0.37907 -0.37453 -0.36560 -0.36222 -0.35637 -0.35100 -0.32615 -0.32223 -0.31319 -0.29601 -0.27100 -0.25019 -0.23549 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22.47136 22.49199 22.52413 22.56800 22.60876 22.66457 31.44049 31.46904 31.53880 41.47537 41.48933 41.52107 41.55378 52.95812 52.98951 0.00032 0.57957 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09720 0.09966 0.01042 0.00142 0.00106 -0.00203 -0.00210 0.00451 0.00341 0.02244 0.01356 0.01672 -0.00408 0.01050 0.00990 0.01900 -0.01967 0.00093 0.02540 -0.00970 -0.00135 -0.00811 0.01609 -0.00365 -0.00552 -0.00008 -0.00022 0.00249 -0.00056 -0.00098 0.00262 0.00061 -0.00005 0.00032 -0.00118 0.00031 -0.00165 0.00143 0.00104 0.00170 -0.00155 0.00044 0.00065 0.00100 -0.00087 0.00052 0.00138 0.00003 0.00064 0.00009 -0.00137 0.00618 0.00162 -0.03364 0.01171 0.00391 0.01357 0.01319 0.00351 -0.00378 -0.01332 0.00079 0.00367 0.01145 -0.00491 -0.00539 -0.00800 0.00282 -0.01109 -0.00341 0.00171 -0.00959 -0.00210 -0.00580 -0.00201 0.01468 0.01052 -0.00351 -0.00114 -0.00302 0.00054 0.00103 -0.01244 -0.00177 0.00097 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1.61787380e+00 -1.69944400e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3561 4.1122 -4.3196 6.4125 -89.0327 -107.4205 -112.9679 -20.9081 12.4475 -6.6764 14.1077 -4.2801 -9.8275 -20.9081 12.4475 -6.6764 -203.8006 -48.8519 1.5062 -17.9152 5.6278 -49.6854 -9.0345 6.7503 -17.5821 -18.2238 -3582.4598 -1113.2135 -757.4619 -438.1541 168.1491 -119.1182 -78.4486 64.4357 -62.6888 -929.3312 -950.3858 -302.8997 -173.7243 5.6201 -56.8881 0 -1013.2243126 6.153E-9 3.936E-5 10.4887064,-3.1821828,-7.3065237,-15.5446426,9.2543864,-4.9637079 C01 [X(C9H11F2N3O4)] -0.9269435 1.6178738 -1.699444 @ 0.000055728 0.000027940 0.000104244 0.000003731 0.000037723 -0.000002727 -0.000004597 -0.000038972 0.000000113 0.000037249 0.000008427 0.000029849 0.000014952 0.000008922 -0.000012047 0.000012552 0.000006708 -0.000006515 0.000015931 -0.000003182 -0.000009449 -0.000009767 0.000077612 -0.000055663 0.000002178 0.000009815 0.000008325 0.000017506 0.000029373 -0.000003884 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AuxInfo=1/0/N:17,15,14,12,18,10,13,16,11,1,2,9,8,7,5,4,6,3/E:(10,11)/CRV:1.3,2.3,5.3,8.3,13.2,17.1/rA:29FFOOOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s4;s1s2s10;s3s10;s3s7s11;s5s12;s7;s6s7s8;s15;s8s9s17;s10;s12;s13;s14;s14;s4;s15;s5;s17;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000060750 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H11F2N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.1108063999999 0 1 AuxInfo=1/0/N:17,15,14,12,18,10,13,16,11,1,2,9,8,7,5,4,6,3/E:(10,11)/CRV:1.3,2.3,5.3,8.3,13.2,17.1/rA:29FFOOOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s4;s1s2s10;s3s10;s3s7s11;s5s12;s7;s6s7s8;s15;s8s9s17;s10;s12;s13;s14;s14;s4;s15;s5;s17;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10447.inp" -scrdir="/scratch/" chk=000060750-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000060750 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 19 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000209 0.000054 0.054743 0.017141 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.962553e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1426.0134345140 202 476 202 68 68 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 29 29 29 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 0 252.1108063999999 AuxInfo=1/0/N:17,15,14,12,18,10,13,16,11,1,2,9,8,7,5,4,6,3/E:(10,11)/CRV:1.3,2.3,5.3,8.3,13.2,17.1/rA:29FFOOOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s4;s1s2s10;s3s10;s3s7s11;s5s12;s7;s6s7s8;s15;s8s9s17;s10;s12;s13;s14;s14;s4;s15;s5;s17;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.285269 0.000000 3.416836 3.449534 0.000000 3.296486 2.696791 3.701997 0.000000 5.929953 5.625288 2.920471 4.603570 0.000000 4.358700 3.988950 3.859756 6.194716 6.446989 0.000000 2.776778 3.495499 2.393929 4.962084 5.270075 2.358787 0.000000 4.693396 5.399075 4.656036 7.309329 7.350448 2.350021 2.435921 0.000000 5.965807 7.267446 6.234785 8.870041 8.755240 4.665597 4.117109 2.315731 0.000000 2.475853 2.436269 2.383699 1.443316 3.882098 5.167665 3.655756 6.064844 7.560713 0.000000 1.422638 1.442935 2.398635 2.529660 4.822701 3.885418 2.563694 4.809629 6.450994 1.552789 0.000000 3.616066 3.216573 1.495784 2.528309 2.468313 4.938072 3.634089 6.001962 7.611646 1.550734 2.411030 0.000000 2.498213 2.453623 1.484082 3.742493 4.334107 2.747148 1.445663 3.739146 5.561090 2.511383 1.566987 2.384971 0.000000 4.786123 4.686983 2.428260 3.324853 1.461267 6.220011 4.732796 7.043454 8.409089 2.604295 3.786223 1.524422 3.708055 0.000000 2.956050 4.394878 2.904077 5.363818 5.530276 3.618180 1.382736 2.817780 3.669201 3.988223 3.187328 4.108741 2.466409 4.894164 0.000000 3.861204 4.176935 3.559435 6.134086 6.317834 1.259803 1.488158 1.379968 3.602385 4.939196 3.672312 4.818465 2.504598 5.983842 2.503176 0.000000 4.015681 5.581605 4.193749 6.696125 6.697082 4.121354 2.400416 2.466989 2.447687 5.342513 4.472322 5.464859 3.729868 6.163147 1.376413 2.865196 0.000000 4.748799 5.965003 4.898848 7.541536 7.513087 3.559591 2.744259 1.350214 1.373093 6.225911 5.116615 6.260743 4.188625 7.121525 2.409290 2.379314 1.451263 0.000000 2.526094 3.300491 2.775813 2.044832 4.119104 5.760886 3.884695 6.260636 7.451105 1.104360 2.173275 2.188276 3.062271 2.723485 3.821779 5.304637 5.097982 6.181434 0.000000 4.202077 3.144831 2.138577 2.725398 2.688477 4.912908 4.130965 6.365848 8.194335 2.205606 2.827296 1.110192 2.743423 2.175870 4.874857 5.074526 6.216496 6.829918 3.102311 0.000000 3.242319 2.426165 2.157010 4.174963 4.683773 2.154363 2.053134 3.824119 5.926335 3.188662 2.195354 2.877879 1.108191 4.275584 3.339367 2.451496 4.450237 4.591456 3.956906 2.802060 0.000000 4.674750 5.097069 2.641633 3.718589 2.136198 6.482974 4.667681 6.934686 8.023421 2.825821 3.960339 2.162012 3.909329 1.111821 4.508886 6.030909 5.687062 6.801668 2.504437 3.090319 4.694265 0.000000 5.285088 5.007786 3.396589 3.112948 2.055488 7.073170 5.652887 8.019543 9.416728 2.887576 4.296193 2.161641 4.519029 1.102380 5.834773 6.911490 7.130557 8.116103 3.015532 2.530892 5.020453 1.803564 0.000000 3.472799 2.205354 3.986279 0.992637 5.046408 5.931329 5.067719 7.299676 9.033302 2.007626 2.583939 2.897919 3.779361 3.930950 5.689808 6.056941 7.012996 7.695056 2.855585 2.749825 3.959579 4.480545 3.753578 0.000000 2.788242 4.403027 2.678968 4.799597 5.010669 4.469538 2.113548 3.908570 4.600545 3.424026 3.019855 3.637934 2.640393 4.212935 1.092524 3.472541 2.166745 3.429426 3.017732 4.571534 3.693891 3.667958 5.097235 5.293370 0.000000 5.806074 5.615264 2.517433 5.032254 0.991821 5.822883 4.701272 6.608806 7.981069 4.078977 4.737007 2.614338 3.949259 2.005898 4.967138 5.649660 6.045768 6.776777 4.315356 2.896166 4.281149 2.433183 2.879457 5.425652 4.579393 0.000000 4.601847 6.402426 4.893010 7.234149 7.160198 5.212471 3.392423 3.452432 2.737652 5.896686 5.202407 6.081180 4.614612 6.589101 2.150104 3.956094 1.091358 2.234615 5.461606 6.938761 5.432392 5.949778 7.529648 7.660773 2.518629 6.540895 0.000000 6.376389 7.901540 6.738318 9.303060 9.149295 5.591024 4.744865 3.257413 1.016352 7.982478 6.977481 8.086201 6.181462 8.763667 4.028027 4.461915 2.670885 2.098134 7.737773 8.765951 6.672501 8.259633 9.762711 9.554085 4.804697 8.392726 2.535122 0.000000 6.608953 7.701682 6.846022 9.512210 9.390219 4.718574 4.670060 2.468882 1.019447 8.232886 7.030993 8.239908 6.081352 9.114037 4.463595 3.848089 3.360005 2.056074 8.222696 8.722808 6.281821 8.811917 10.128084 9.588776 5.461846 8.585329 3.749895 1.764385 0.000000 C9H11F2N3O4 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 0 252.1108063999999 AuxInfo=1/0/N:17,15,14,12,18,10,13,16,11,1,2,9,8,7,5,4,6,3/E:(10,11)/CRV:1.3,2.3,5.3,8.3,13.2,17.1/rA:29FFOOOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s4;s1s2s10;s3s10;s3s7s11;s5s12;s7;s6s7s8;s15;s8s9s17;s10;s12;s13;s14;s14;s4;s15;s5;s17;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6903693 0.2494187 0.2239844 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= 8515 NPrTT= 44367 LenC2= 7563 LenP2D= 24993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.86D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 195 195 195 195 196 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1012.86807028965 -1012.29242389121 0.575646398440 -1012.84399582156 -0.551571930348 -1013.12907731468 -0.285081493122 -1013.15655130684 -0.027473992165 -1013.22064664654 -0.064095339702 -1013.22339500106 -0.002748354517 -1013.22413877116 -0.000743770096 -1013.22423455489 -0.000095783733 -1013.22424456456 -0.000010009674 -1013.22428902892 -0.000044464352 -1013.22428895539 0.000000073522 -1013.22428932907 -0.000000373680 -1013.22428943233 -0.000000103251 -1013.22428946325 -0.000000030927 -1013.22428946456 -0.000000001306 -1013.22428946475 -0.000000000193 -1013.22428946477 -0.000000000019 -1013.22428946475 0.000000000016 -1013.22428946 19 1.008883461100e+03 -5.231357246299e+03 1.783236061220e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 939524096 MDV= 729183565 LenX= 729183565 LenY= 729142320 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388101. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.01D-14 1.11D-09 XBig12= 3.23D+02 8.57D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.01D-14 1.11D-09 XBig12= 8.88D+01 1.53D+00. 87 vectors produced by pass 2 Test12= 1.01D-14 1.11D-09 XBig12= 3.58D-01 6.55D-02. 87 vectors produced by pass 3 Test12= 1.01D-14 1.11D-09 XBig12= 1.49D-04 1.33D-03. 74 vectors produced by pass 4 Test12= 1.01D-14 1.11D-09 XBig12= 3.27D-08 1.71D-05. 8 vectors produced by pass 5 Test12= 1.01D-14 1.11D-09 XBig12= 2.99D-12 2.33D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.11D-09 XBig12= 1.08D-15 6.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 433 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.805 -8.473 97.131 11.571 -15.550 120.089 314.042 -27.393 159.554 40.524 -49.158 254.157 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1816.800S Sun Jun 4 12:54:26 2017 -24.30947 -24.30858 -18.81224 -18.79936 -18.77212 -18.74015 -14.07839 -14.04409 -13.99948 -10.09722 -10.03166 -10.02713 -10.01614 -10.00317 -9.98613 -9.98574 -9.96688 -9.93597 -1.16349 -1.11276 -0.99951 -0.97433 -0.96718 -0.94064 -0.90938 -0.89049 -0.82435 -0.74975 -0.74754 -0.71316 -0.65583 -0.62090 -0.61184 -0.58558 -0.57904 -0.53912 -0.53268 -0.51868 -0.51020 -0.50040 -0.48980 -0.47391 -0.46743 -0.45215 -0.43433 -0.42092 -0.41805 -0.41414 -0.40437 -0.38817 -0.38378 -0.37907 -0.37454 -0.36560 -0.36222 -0.35637 -0.35100 -0.32615 -0.32222 -0.31319 -0.29601 -0.27100 -0.25018 -0.23549 -0.23387 -0.22783 -0.22175 -0.21769 -0.08867 -0.04188 -0.03337 -0.00683 0.03342 0.03829 0.04096 0.05341 0.06367 0.06664 0.07757 0.08662 0.09106 0.09727 0.10633 0.11862 0.12282 0.12772 0.13546 0.14376 0.15411 0.15937 0.17843 0.18597 0.19741 0.20849 0.21206 0.21768 0.23107 0.24196 0.24823 0.25532 0.27389 0.27786 0.28477 0.29920 0.30777 0.30865 0.32039 0.32891 0.33665 0.34209 0.34953 0.36084 0.36492 0.36818 0.38245 0.39234 0.40041 0.40678 0.40869 0.42285 0.43010 0.46063 0.46743 0.47368 0.50255 0.51945 0.53240 0.53908 0.55251 0.57460 0.58636 0.59772 0.63947 0.64642 0.65712 0.67368 0.68466 0.71549 0.74176 0.74305 0.76239 0.77958 0.79200 0.79456 0.80979 0.83620 0.84735 0.85873 0.86128 0.87146 0.88653 0.89668 0.91220 0.92420 0.93670 0.96089 0.97698 0.98504 1.00120 1.01692 1.02574 1.04465 1.05897 1.06551 1.07614 1.08519 1.11399 1.12811 1.14864 1.17124 1.19572 1.23429 1.28556 1.32910 1.35561 1.41742 1.44600 1.47037 1.64479 1.68844 1.70380 1.76536 1.91197 2.03930 22.29749 22.35358 22.41755 22.47136 22.49199 22.52413 22.56801 22.60876 22.66457 31.44049 31.46904 31.53880 41.47538 41.48934 41.52107 41.55378 52.95812 52.98951 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 F F O O O O N N N C C C C C C C C C H H H H H H H H H H H -0.162960 -0.183611 -0.292023 -0.422438 -0.427580 -0.249536 -0.231989 -0.049047 -0.617428 -0.184949 0.269548 -0.046949 -0.092585 -0.344638 -0.024134 0.078320 -0.359493 0.193288 0.264750 0.251130 0.317449 0.187363 0.240119 0.365345 0.262155 0.356397 0.234606 0.323046 0.345845 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F F O O O O N N N C C C C C C C C C -0.162960 -0.183611 -0.292023 -0.057093 -0.071182 -0.249536 -0.231989 -0.049047 0.051463 0.079801 0.269548 0.204181 0.224864 0.082844 0.238021 0.078320 -0.124887 0.193288 0.00000 -9.23862755e-01 9.26118722e-01 -2.15731686e+00 1.88804512e+02 -8.47330130e+00 9.71309331e+01 1.15714760e+01 -1.55495394e+01 1.20088708e+02 -8.9263 -0.0009 -0.0007 -0.0004 1.7673 5.2191 24.6687 35.7748 41.5297 1 2 3 4 5 6 7 8 9 10 11 12 13 14 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