Gaussian 09 GINC-KIMIK2019 CBGUSER 000233060 EM64L-G09RevD.01 14-Dec-2017 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 227.5861999999999 0 1 AuxInfo=1/0/N:11,9,10,16,13,7,8,14,15,12,1,6,5,4,3,2/CRV:4.3,5.3,8.3,9.3,10.3,12.2,13.2,14.2/rA:27ClONN2N2N2CCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3;s2s7;s7;s8;s9s10;s3s5;s3s4;s4s12;s1s6s14;s5s6;s7;s8;s9;s9;s10;s10;s11;s11;s13;s2;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26321.inp" -scrdir="/scratch/" chk=000233060.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000233060 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 35 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 0 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 (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 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 14 16 15 8 26 7 12 13 13 14 12 16 15 16 8 9 17 10 18 11 19 20 11 21 22 23 24 14 25 15 27 1.7031 1.4343 0.9765 1.4757 1.3976 1.4321 1.3392 1.4006 1.3732 1.3514 1.3468 1.3857 1.562 1.5418 1.1237 1.5368 1.1081 1.5388 1.1086 1.1013 1.5391 1.1088 1.1033 1.1048 1.1037 1.4531 1.0838 1.4139 1.104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 7 12 13 12 15 3 3 3 8 8 9 2 2 2 7 7 10 7 7 7 11 11 19 8 8 8 11 11 21 9 9 9 10 10 23 3 3 5 3 3 4 4 4 12 1 1 6 5 5 6 2 3 3 3 4 5 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 13 13 13 14 14 14 15 15 15 16 16 16 26 12 13 13 14 16 16 8 9 17 9 17 17 7 10 18 10 18 18 11 19 20 19 20 20 11 21 22 21 22 22 10 23 24 23 24 24 5 14 14 4 25 25 12 15 15 6 14 14 6 27 27 111.0057 127.8555 126.1651 105.9348 105.8341 114.1976 118.7403 112.6362 112.7458 107.8531 105.043 108.1034 110.3779 108.4516 106.1521 109.9808 105.8859 113.022 112.9942 105.1121 110.9886 111.9385 110.3071 112.177 106.4036 107.4617 109.5054 110.7223 111.4524 111.5073 106.2146 107.2297 110.7292 110.8895 110.5327 111.2308 106.277 130.6127 105.7766 123.6072 112.677 121.6386 125.6838 109.7754 133.9601 116.2645 118.7598 120.6981 120.5421 126.6473 117.7422 115.6104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 26 26 26 12 12 12 13 13 13 7 7 13 13 7 7 12 12 14 14 13 13 16 16 12 12 16 16 15 15 3 3 3 9 9 9 17 17 17 3 3 3 8 8 8 17 17 17 2 2 2 7 7 7 18 18 18 7 7 7 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 3 3 5 5 4 4 12 12 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 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 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 8 8 8 7 7 7 7 7 7 12 12 12 12 13 13 13 13 13 13 14 14 12 12 16 16 15 15 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 7 10 18 8 9 17 8 9 17 5 14 5 14 4 25 4 25 3 25 12 15 3 14 6 27 1 14 5 27 2 10 18 2 10 18 2 10 18 11 19 20 11 19 20 11 19 20 11 21 22 11 21 22 11 21 22 10 23 24 10 23 24 10 23 24 9 23 24 9 23 24 9 23 24 4 15 4 15 1 6 1 6 -88.538 158.0682 35.5178 56.9096 -61.7593 176.1196 -125.8681 115.463 -6.6581 -2.6014 178.0789 179.7304 0.4107 -178.1921 2.0671 -0.4726 179.7866 0.313 -179.9586 -0.0377 -179.9954 -179.5775 -0.3635 0.1612 -179.8743 179.8537 -0.0962 0.0655 -179.8997 96.8536 -149.5767 -25.3667 -140.0637 -26.494 97.716 -22.2106 91.3591 -144.431 153.8783 34.6277 -84.0972 30.866 -88.3846 152.8906 -85.4341 155.3153 36.5905 127.0455 5.8363 -110.9546 11.8937 -109.3155 133.8936 -112.3336 126.4572 9.6663 -23.7659 96.8983 -145.3784 95.939 -143.3969 -25.6735 -145.6355 -24.9714 92.752 7.2645 -113.5241 128.6625 127.2439 6.4553 -111.358 -114.2456 124.9658 7.1525 -0.2465 179.7196 -179.6264 0.3396 -0.0834 179.8655 179.961 -0.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 7503 NPrTT= 38043 LenC2= 6805 LenP2D= 22884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.53D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00259 0.00399 0.00549 0.01034 0.01673 0.01691 0.01747 0.02011 0.02024 0.02063 0.02105 0.02419 0.03119 0.03258 0.04097 0.04278 0.04483 0.04811 0.04917 0.05095 0.05202 0.05461 0.05647 0.05869 0.06320 0.06582 0.06797 0.07270 0.07351 0.09249 0.10464 0.12106 0.14176 0.15671 0.16003 0.16627 0.19860 0.20598 0.21425 0.23617 0.24586 0.24877 0.25007 0.25060 0.25288 0.26142 0.26683 0.27368 0.28822 0.29064 0.29133 0.31414 0.32677 0.32814 0.32933 0.33219 0.33288 0.33314 0.33340 0.33605 0.34365 0.35136 0.35581 0.38636 0.40007 0.42312 0.43291 0.46586 0.47552 0.49350 0.51972 0.53109 0.54881 0.55454 RFO step: Lambda=-7.96003027D-08. 1 2 3 0.00129618 0.00000139 0.00000000 0.00000902 0.00000896 0.00000896 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 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 D79 D80 D81 D82 3.42066 2.76812 1.87126 2.79060 2.63966 2.65558 2.54214 2.65058 2.57166 2.57450 2.53705 2.59795 2.94255 2.92243 2.09243 2.92021 2.09520 2.94563 2.08680 2.08469 2.96174 2.08698 2.08293 2.08759 2.08433 2.72677 2.05726 2.66979 2.06465 1.91746 2.22579 2.21061 1.84678 1.81234 1.97054 2.07073 1.98767 2.00901 1.85783 1.80615 1.87236 1.92762 1.97364 1.90569 1.93997 1.80407 1.89388 1.94279 1.79721 1.90568 1.96193 1.93347 1.97671 1.88758 1.85823 1.88159 1.93957 1.94571 1.96541 1.87247 1.85124 1.92832 1.93600 1.92552 1.95667 1.86715 2.24689 1.83954 2.19674 1.99385 2.11690 2.17244 1.93226 2.35190 1.99903 2.06212 2.10213 2.11894 2.21039 2.04419 2.02861 -1.42525 2.85990 0.70996 1.07336 -1.00854 3.13278 -2.06634 2.13494 -0.00692 -0.00565 3.14073 3.13436 -0.00244 3.14159 -0.00047 0.00155 -3.14051 0.00010 -3.14100 -0.00172 -3.14060 -3.13959 -0.00370 -0.00017 3.14125 3.14049 -0.00049 0.00223 -3.13919 1.33126 -2.89358 -0.82949 -2.75822 -0.69987 1.36422 -0.71979 1.33856 -2.88054 2.89020 0.83503 -1.25969 0.71022 -1.34495 2.84351 -1.28892 2.93910 0.84438 2.51822 0.42840 -1.61892 0.41302 -1.67680 2.55905 -1.61671 2.57665 0.52933 -0.44945 1.63741 -2.57820 1.58604 -2.61029 -0.54271 -2.57276 -0.48591 1.58167 0.02109 -2.06760 2.13659 2.06880 -0.01989 -2.09888 -2.10867 2.08583 0.00684 0.00267 -3.14103 -3.13431 0.00517 -0.00493 3.13604 3.13944 -0.00278 0.00003 -0.00002 0.00001 0.00004 0.00002 -0.00001 0.00002 0.00007 0.00003 0.00002 0.00005 0.00001 0.00001 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00004 0.00000 -0.00003 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00049 -0.00001 -0.00006 0.00001 0.00003 0.00002 -0.00005 0.00005 -0.00006 -0.00001 0.00006 0.00019 -0.00003 -0.00001 0.00017 0.00007 -0.00003 -0.00006 0.00004 0.00002 -0.00003 -0.00001 -0.00002 0.00001 -0.00008 0.00000 0.00005 0.00000 0.00027 0.00014 -0.00011 -0.00004 -0.00002 0.00002 -0.00002 -0.00009 0.00020 -0.00001 -0.00023 0.00014 -0.00001 0.00014 0.00030 0.00022 -0.00018 -0.00034 -0.00018 -0.00021 0.00024 -0.00027 0.00032 -0.00009 0.00001 -0.00017 0.00013 -0.00009 0.00007 0.00006 0.00000 -0.00006 -0.00001 -0.00002 0.00013 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00013 0.00013 0.00004 -0.00005 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00007 -0.00007 -0.00213 -0.00219 -0.00231 0.00041 0.00064 0.00053 0.00195 0.00218 0.00207 0.00110 0.00124 -0.00018 -0.00005 -0.00122 -0.00128 0.00005 -0.00001 -0.00003 0.00003 0.00000 0.00009 0.00014 -0.00002 -0.00012 0.00012 0.00013 -0.00009 0.00018 -0.00006 -0.00096 -0.00064 -0.00109 -0.00092 -0.00060 -0.00105 -0.00099 -0.00067 -0.00112 0.00061 0.00024 0.00024 0.00077 0.00040 0.00039 0.00073 0.00036 0.00036 0.00041 0.00035 0.00032 0.00019 0.00013 0.00010 0.00077 0.00071 0.00068 -0.00066 -0.00055 -0.00058 -0.00035 -0.00024 -0.00027 -0.00016 -0.00005 -0.00008 0.00027 0.00025 0.00019 0.00036 0.00034 0.00028 0.00046 0.00043 0.00038 0.00003 -0.00004 0.00016 0.00009 -0.00035 -0.00012 -0.00026 -0.00003 0.00013 0.00018 -0.00001 0.00011 0.00002 -0.00004 0.00003 0.00017 0.00003 0.00006 0.00009 0.00001 -0.00004 -0.00011 -0.00001 -0.00005 -0.00001 0.00004 -0.00006 0.00002 -0.00001 0.00003 0.00001 -0.00005 0.00002 -0.00007 0.00000 -0.00009 0.00000 -0.00006 -0.00002 -0.00001 0.00003 -0.00005 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0.00008 0.00007 0.00005 0.00021 0.00025 -0.00007 -0.00002 -0.00028 0.00031 -0.00034 0.00025 0.00011 -0.00031 -0.00002 0.00004 0.00003 -0.00001 0.00005 0.00011 0.00007 0.00000 0.00008 0.00007 0.00014 -0.00015 -0.00002 0.00012 0.00006 0.00002 -0.00011 0.00007 0.00002 0.00000 0.00001 -0.00006 0.00003 -0.00015 0.00001 -0.00004 0.00001 0.00021 0.00012 -0.00012 -0.00001 -0.00007 -0.00003 -0.00011 -0.00016 0.00012 -0.00006 -0.00005 0.00004 0.00011 -0.00005 0.00033 0.00020 -0.00013 -0.00020 -0.00018 -0.00016 0.00023 -0.00023 0.00029 -0.00016 0.00004 -0.00004 0.00010 -0.00009 0.00008 0.00002 -0.00006 -0.00002 -0.00001 -0.00003 0.00013 -0.00009 0.00003 -0.00003 0.00002 0.00000 0.00001 -0.00011 0.00010 0.00004 -0.00008 0.00004 -0.00010 0.00006 0.00004 0.00006 0.00002 -0.00007 -0.00373 -0.00375 -0.00388 0.00068 0.00077 0.00059 0.00298 0.00307 0.00290 0.00178 0.00163 -0.00014 -0.00029 -0.00163 -0.00177 0.00027 0.00013 -0.00012 0.00003 -0.00008 -0.00005 -0.00028 -0.00010 -0.00016 0.00058 0.00035 -0.00045 0.00044 -0.00030 -0.00061 -0.00032 -0.00069 -0.00059 -0.00030 -0.00067 -0.00046 -0.00017 -0.00054 0.00040 0.00005 -0.00002 0.00056 0.00020 0.00014 0.00049 0.00013 0.00007 -0.00008 -0.00020 -0.00014 -0.00012 -0.00024 -0.00017 0.00028 0.00016 0.00023 -0.00060 -0.00046 -0.00045 -0.00029 -0.00015 -0.00014 -0.00013 0.00001 0.00002 0.00042 0.00037 0.00031 0.00055 0.00050 0.00044 0.00054 0.00049 0.00043 0.00024 0.00021 0.00010 0.00007 -0.00063 0.00019 -0.00060 0.00022 3.42078 2.76781 1.87124 2.79064 2.63969 2.65557 2.54219 2.65069 2.57173 2.57450 2.53712 2.59802 2.94269 2.92229 2.09241 2.92033 2.09526 2.94564 2.08669 2.08475 2.96176 2.08697 2.08294 2.08752 2.08435 2.72662 2.05727 2.66975 2.06466 1.91767 2.22591 2.21049 1.84678 1.81227 1.97050 2.07062 1.98752 2.00913 1.85777 1.80610 1.87240 1.92774 1.97359 1.90602 1.94017 1.80394 1.89367 1.94261 1.79706 1.90591 1.96170 1.93377 1.97655 1.88762 1.85820 1.88169 1.93949 1.94579 1.96543 1.87241 1.85123 1.92831 1.93597 1.92565 1.95657 1.86718 2.24687 1.83956 2.19675 1.99386 2.11679 2.17253 1.93230 2.35181 1.99907 2.06203 2.10218 2.11898 2.21044 2.04421 2.02854 -1.42898 2.85615 0.70608 1.07404 -1.00778 3.13337 -2.06336 2.13802 -0.00403 -0.00387 -3.14082 3.13422 -0.00273 3.13996 -0.00225 0.00183 -3.14038 -0.00002 -3.14097 -0.00179 -3.14065 -3.13987 -0.00380 -0.00033 -3.14135 3.14084 -0.00095 0.00267 -3.13949 1.33065 -2.89390 -0.83018 -2.75880 -0.70016 1.36356 -0.72026 1.33838 -2.88108 2.89060 0.83508 -1.25971 0.71077 -1.34475 2.84365 -1.28843 2.93924 0.84445 2.51814 0.42820 -1.61906 0.41290 -1.67704 2.55888 -1.61643 2.57681 0.52955 -0.45005 1.63695 -2.57865 1.58575 -2.61044 -0.54285 -2.57289 -0.48590 1.58169 0.02150 -2.06723 2.13690 2.06935 -0.01938 -2.09844 -2.10813 2.08632 0.00727 0.00291 -3.14082 -3.13421 0.00524 -0.00557 3.13622 3.13884 -0.00256 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000013 0.006205 0.001296 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.490966e-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 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 14 16 15 8 26 7 12 13 13 14 12 16 15 16 8 9 17 10 18 11 19 20 11 21 22 23 24 14 25 15 27 1.8101 1.4648 0.9902 1.4767 1.3968 1.4053 1.3452 1.4026 1.3609 1.3624 1.3425 1.3748 1.5571 1.5465 1.1073 1.5453 1.1087 1.5588 1.1043 1.1032 1.5673 1.1044 1.1022 1.1047 1.103 1.4429 1.0887 1.4128 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 8 7 7 12 13 12 15 3 3 3 8 8 9 2 2 2 7 7 10 7 7 7 11 11 19 8 8 8 11 11 21 9 9 9 10 10 23 3 3 5 3 3 4 4 4 12 1 1 6 5 5 6 2 3 3 3 4 5 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 13 13 13 14 14 14 15 15 15 16 16 16 26 12 13 13 14 16 16 8 9 17 9 17 17 7 10 18 10 18 18 11 19 20 19 20 20 11 21 22 21 22 22 10 23 24 23 24 24 5 14 14 4 25 25 12 15 15 6 14 14 6 27 27 109.8623 127.5284 126.6586 105.8129 103.8394 112.9035 118.6442 113.8853 115.1075 106.446 103.4846 107.2782 110.4447 113.081 109.1879 111.1518 103.3659 108.5111 111.3138 102.9728 109.1873 112.4103 110.7799 113.2571 108.1505 106.469 107.8074 111.1293 111.4811 112.6095 107.2849 106.0685 110.4846 110.9247 110.3242 112.1087 106.9797 128.7376 105.3978 125.864 114.2392 121.2893 124.4714 110.7103 134.7537 114.5358 118.1509 120.4429 121.4062 126.6458 117.1234 116.2308 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 26 26 26 12 12 12 13 13 13 7 7 13 13 7 7 12 12 14 14 13 13 16 16 12 12 16 16 15 15 3 3 3 9 9 9 17 17 17 3 3 3 8 8 8 17 17 17 2 2 2 7 7 7 18 18 18 7 7 7 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 3 3 5 5 4 4 12 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 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 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 8 8 8 7 7 7 7 7 7 12 12 12 12 13 13 13 13 13 13 14 14 12 12 16 16 15 15 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 7 10 18 8 9 17 8 9 17 5 14 5 14 4 25 4 25 3 25 12 15 3 14 6 27 1 14 5 27 2 10 18 2 10 18 2 10 18 11 19 20 11 19 20 11 19 20 11 21 22 11 21 22 11 21 22 10 23 24 10 23 24 10 23 24 9 23 24 9 23 24 9 23 24 4 15 4 15 1 6 1 -81.6608 163.86 40.6778 61.4991 -57.7853 179.4949 -118.3925 122.3231 -0.3967 -0.3239 -180.0494 179.5857 -0.1397 179.9997 -0.0272 0.0891 -179.9379 0.006 -179.9661 -0.0983 -179.9433 -179.8853 -0.2119 -0.0098 -180.0198 179.9367 -0.0283 0.1275 -179.8626 76.2753 -165.7899 -47.5262 -158.0342 -40.0994 78.1643 -41.2411 76.6936 -165.0426 165.5962 47.8438 -72.1751 40.6923 -77.06 162.9211 -73.8494 168.3982 48.3793 144.2836 24.5457 -92.7575 23.6641 -96.0738 146.623 -92.6306 147.6315 30.3282 -25.7515 93.8165 -147.7201 90.8734 -149.5586 -31.0952 -147.4084 -27.8403 90.623 1.2083 -118.4648 122.4177 118.5337 -1.1394 -120.2569 -120.8177 119.5092 0.3917 0.153 -179.968 -179.5828 0.2962 -0.2826 179.6816 179.8768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 227.5861999999999 AuxInfo=1/0/N:11,9,10,16,13,7,8,14,15,12,1,6,5,4,3,2/CRV:4.3,5.3,8.3,9.3,10.3,12.2,13.2,14.2/rA:27ClONN2N2N2CCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3;s2s7;s7;s8;s9s10;s3s5;s3s4;s4s12;s1s6s14;s5s6;s7;s8;s9;s9;s10;s10;s11;s11;s13;s2;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.735891 0.000000 4.981102 3.290176 0.000000 3.287404 5.154178 2.307195 0.000000 4.544069 4.526648 2.517527 3.644279 0.000000 2.630827 6.562870 4.117109 3.758870 2.445879 0.000000 6.434214 2.432109 1.475736 3.719855 3.199913 5.290184 0.000000 7.084289 1.434310 2.528217 4.706367 3.344732 5.602748 1.561970 0.000000 7.055270 3.607272 2.512849 4.633095 3.449100 5.646972 1.541804 2.463130 0.000000 8.346078 2.375997 3.744017 6.033584 4.198303 6.619774 2.472972 1.536794 2.477918 0.000000 8.372049 3.498520 3.742734 6.002546 4.322332 6.711483 2.445867 2.479968 1.538833 1.539146 0.000000 4.027752 4.150817 1.397645 2.334670 1.373247 2.745063 2.581215 3.189179 3.215113 4.339539 4.391730 0.000000 4.567964 4.103684 1.432122 1.339169 3.614141 4.520823 2.592895 3.729147 3.644296 5.005826 4.953444 2.259078 0.000000 2.712574 5.191966 2.273637 1.400648 2.491275 2.397541 3.721726 4.466547 4.443776 5.726297 5.746407 1.453141 2.186040 0.000000 1.703050 6.326691 3.587909 2.590424 2.841624 1.346768 4.967184 5.528878 5.527908 6.720160 6.768117 2.434975 3.587056 1.413897 0.000000 3.918705 5.744993 3.648198 4.107100 1.351444 1.385741 4.522035 4.636085 4.725572 5.473429 5.600296 2.287704 4.472237 2.731593 2.351344 0.000000 7.010912 2.427946 2.111221 3.976423 4.259101 6.192721 1.123691 2.189341 2.201454 2.972827 2.918271 3.447940 2.669882 4.341230 5.692256 5.548932 0.000000 6.529018 2.090733 2.637318 4.598892 2.665544 4.844698 2.240818 1.108053 3.066445 2.218088 3.201001 2.800795 3.893013 4.082798 4.937892 3.832694 3.073974 0.000000 6.516270 4.288471 2.627302 4.551122 2.762126 4.889007 2.197864 2.958780 1.108603 3.036493 2.186576 2.823353 3.836722 4.071090 4.945225 3.915965 3.097079 3.189247 0.000000 7.364867 4.357610 2.996606 4.805226 4.257332 6.232100 2.204272 3.409633 1.101304 3.389178 2.204606 3.826996 3.787802 4.835664 5.969123 5.457217 2.433528 4.098825 1.769589 0.000000 9.228437 2.333076 4.495313 6.735140 5.231373 7.619405 3.136591 2.174639 3.289891 1.108789 2.201517 5.257137 5.610743 6.580951 7.645521 6.510565 3.281798 2.979042 4.024634 4.020011 0.000000 8.592044 3.064435 4.383762 6.623406 4.209903 6.607243 3.319044 2.186042 3.195331 1.103263 2.198012 4.675943 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 0.74384 1.22401 0.97479 1.00915 1.10033 0.89501 1.78677 1.80040 1.80133 0.22788 0.22668 0.22727 0.72835 0.90276 0.90701 0.57475 0.85099 0.92510 1.13230 0.85949 0.94320 0.90740 1.15048 1.13256 1.17838 0.40287 0.35915 0.37729 1.15926 0.83093 0.82995 0.73290 0.98539 0.97962 1.10215 0.09628 0.08356 0.39711 1.15982 0.83026 0.89090 0.76519 1.01714 1.01344 0.87560 0.04924 0.16199 0.27085 1.15973 0.83031 0.88513 0.73948 1.10746 0.95915 0.86734 0.17132 0.02349 0.27313 1.15975 0.83034 0.88787 0.72944 1.08060 0.97727 0.87125 0.14074 -0.00164 0.27782 1.17441 0.81403 0.73903 0.58406 0.73943 0.94265 0.90198 -0.00377 0.14060 0.05095 1.17445 0.81407 0.74851 0.55236 0.90766 0.79661 0.84415 0.14671 0.00967 0.13576 1.17427 0.81422 0.72439 0.62826 0.89461 0.88495 0.89358 0.13950 0.14295 0.17576 1.17426 0.81422 0.72615 0.61128 0.88612 0.92119 0.87052 0.15915 0.21186 0.07495 1.17427 0.81428 0.72453 0.60731 0.88138 0.92259 0.86495 0.13227 0.22046 0.09654 1.17429 0.81411 0.76564 0.28414 0.87280 0.87585 0.83386 0.05958 -0.00419 0.19473 1.17447 0.81416 0.78409 0.43618 0.86866 0.86978 0.81281 0.11431 0.12295 0.21059 1.17427 0.81396 0.75797 0.35210 0.91474 0.85613 0.84704 -0.10224 0.09011 0.21098 1.17434 0.81402 0.75854 0.61844 0.86763 0.90148 0.81697 0.05810 0.08028 0.22538 1.17447 0.81423 0.78298 0.48535 0.82877 0.95127 0.77123 0.20326 0.15004 0.20230 0.50465 0.25674 0.51583 0.21587 0.51074 0.23634 0.51626 0.24838 0.50788 0.23876 0.51515 0.26054 0.51613 0.25818 0.51525 0.25968 0.51190 0.20987 0.49539 0.15894 0.50883 0.24049 -4.2443 -0.1169 0.5543 4.2819 -116.8549 -99.7321 -96.9528 0.6682 -4.3722 0.2927 -12.3416 4.7812 7.5605 0.6682 -4.3722 0.2927 -114.7111 20.5103 -10.8776 -47.1816 13.6261 22.8226 -28.5812 -0.2374 -3.6942 9.8049 -4700.4787 -867.6672 -452.0067 -32.4882 -7.2615 153.9749 15.4202 47.2551 47.4979 -969.5738 -852.9739 -219.4956 7.0732 2.8587 41.0334 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 0 227.5861999999999 AuxInfo=1/0/N:11,9,10,16,13,7,8,14,15,12,1,6,5,4,3,2/CRV:4.3,5.3,8.3,9.3,10.3,12.2,13.2,14.2/rA:27ClONN2N2N2CCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3;s2s7;s7;s8;s9s10;s3s5;s3s4;s4s12;s1s6s14;s5s6;s7;s8;s9;s9;s10;s10;s11;s11;s13;s2;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.513929 0.000000 5.058761 3.197645 0.000000 3.365179 4.909476 2.310127 0.000000 4.642094 4.394354 2.486395 3.649451 0.000000 2.715168 6.315738 4.091086 3.767935 2.445782 0.000000 6.511587 2.521661 1.476720 3.724980 3.149882 5.252998 0.000000 7.180129 1.464827 2.543126 4.691648 3.399657 5.631434 1.557133 0.000000 7.188850 3.747864 2.551542 4.720741 3.366106 5.615259 1.546484 2.437074 0.000000 8.581273 2.453906 3.785634 6.047291 4.474423 6.864858 2.434163 1.545311 2.497699 0.000000 8.597630 3.695341 3.794145 6.066748 4.473953 6.872225 2.429741 2.493511 1.558758 1.567286 0.000000 4.103090 4.001506 1.396849 2.341139 1.360865 2.716719 2.577783 3.240295 3.230696 4.520736 4.527384 0.000000 4.644572 3.907296 1.405271 1.345242 3.570624 4.494642 2.575549 3.674868 3.708427 4.929159 4.946873 2.235123 0.000000 2.804297 4.946822 2.259119 1.402627 2.496978 2.403164 3.707435 4.475122 4.483355 5.841948 5.855688 1.442943 2.163267 0.000000 1.810137 6.047898 3.562233 2.598788 2.832783 1.342547 4.936190 5.534288 5.533563 6.883335 6.895712 2.402321 3.567514 1.412791 0.000000 4.001070 5.568088 3.625314 4.115211 1.362366 1.374775 4.484552 4.692541 4.662831 5.778415 5.780248 2.269597 4.439443 2.737779 2.337089 0.000000 7.059853 2.616105 2.081486 3.949334 4.191037 6.134722 1.107266 2.162149 2.194066 2.771033 2.778468 3.418050 2.630033 4.297293 5.638353 5.492384 0.000000 6.735597 2.132392 2.701257 4.721080 2.669382 4.901925 2.179497 1.108734 2.805382 2.205174 3.032001 2.883159 3.959193 4.188423 5.021791 3.859953 3.062656 0.000000 6.768947 4.221859 2.726753 4.774929 2.636452 4.900281 2.175684 2.799572 1.104287 3.011086 2.206932 2.890919 4.012403 4.220334 5.042773 3.835005 3.091372 2.720391 0.000000 7.346414 4.601688 2.953016 4.809518 4.012977 6.020850 2.215716 3.422699 1.103168 3.429797 2.237114 3.699137 3.815289 4.740275 5.816898 5.213338 2.500288 3.862673 1.787571 0.000000 9.256164 2.442119 4.345521 6.495136 5.414015 7.740797 2.961228 2.156726 3.247364 1.104381 2.223448 5.278104 5.282130 6.494059 7.633062 6.732654 2.888925 3.038604 3.962683 4.003088 0.000000 9.078844 2.997336 4.570292 6.815567 4.748286 7.133733 3.354921 2.197933 3.272462 1.102240 2.235980 5.066065 5.798186 6.439403 7.334223 5.943875 3.832911 2.406804 3.496513 4.263302 1.777065 0.000000 9.296971 4.180910 4.371815 6.540219 5.425427 7.765401 2.967368 3.231137 2.203479 2.208955 1.104703 5.301536 5.323882 6.529542 7.666469 6.747532 2.911018 3.973151 3.072679 2.431498 2.355505 2.964169 0.000000 9.109560 4.551771 4.586418 6.848302 4.753104 7.150957 3.353658 3.274560 2.207789 2.230286 1.102978 5.081101 5.826848 6.464965 7.358704 5.952358 3.843978 3.529777 2.408764 2.795562 2.975831 2.406176 1.774427 0.000000 5.519959 4.005000 2.179232 2.157001 4.567090 5.578835 2.863659 3.990449 4.036468 5.090185 5.110268 3.271259 1.088656 3.221923 4.607037 5.509256 2.466757 4.524369 4.585384 4.009938 5.227231 6.061792 5.272995 6.092605 0.000000 6.841226 0.990226 3.094257 4.441675 4.164575 5.792550 2.889421 2.027787 4.253199 3.307705 4.464984 3.697647 3.644843 4.452501 5.472432 5.192202 3.089857 2.306907 4.578011 5.090459 3.421902 3.759411 5.030762 5.288851 3.865245 0.000000 4.814423 6.178849 4.554056 5.207197 2.099276 2.100349 5.212907 5.232472 5.193389 6.147476 6.145355 3.266128 5.480658 3.829642 3.303707 1.092565 6.277314 4.283003 4.240585 5.799649 7.165873 6.131643 7.173594 6.133536 6.535112 5.855707 0.000000 1.1159847 0.2575982 0.2383979 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= 183 183 183 183 183 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7503 NPrTT= 38043 LenC2= 6810 LenP2D= 22840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.41D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 182 182 182 183 183 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1140.71774552502 -1140.69449672481 0.023248800208 -1140.92198486150 -0.227488136687 -1140.93437373527 -0.012388873778 -1140.96188312888 -0.027509393606 -1140.96451769994 -0.002634571055 -1140.96469425715 -0.000176557215 -1140.96474065136 -0.000046394211 -1140.96474252454 -0.000001873183 -1140.96486457722 -0.000122052671 -1140.96486453541 0.000000041800 -1140.96486471276 -0.000000177346 -1140.96486489586 -0.000000183098 -1140.96486490158 -0.000000005723 -1140.96486490227 -0.000000000693 -1140.96486490239 -0.000000000118 -1140.96486490239 -0.000000000001 -1140.96486490 17 1.136865764143e+03 -5.058774545204e+03 1.591409711908e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.66982647e+00 -4.59774971e-02 2.18064571e-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 17 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.043023087 -0.020091780 0.001847051 -0.014272089 -0.015353592 -0.015859910 0.006247427 -0.013220321 0.003213777 0.006783805 -0.007063129 0.001426108 -0.013600342 -0.008652310 0.003473964 -0.005783413 0.008738183 -0.001763261 0.003244858 0.006122181 0.003381470 -0.003113168 -0.001856438 0.003960756 0.005964528 0.003873292 0.009250846 -0.004575077 0.008205525 -0.005206187 -0.008966366 0.006196684 0.009360900 0.013381833 0.003782779 -0.002868547 -0.000856889 0.023316469 -0.006697731 -0.017759230 -0.000812059 0.001836912 -0.039905546 0.016246780 -0.001200264 0.012121704 0.000512741 -0.000995689 0.005257478 0.009675597 -0.004797871 0.001632185 0.001995611 0.006585708 -0.000521902 -0.002685659 -0.003532308 0.000352673 -0.001564288 0.001740676 0.005170199 -0.000975131 -0.000211752 0.000919545 0.000223907 -0.000203339 0.000041491 -0.000907356 -0.000060242 0.000071055 -0.000198930 0.001524469 -0.001771813 -0.002411270 0.000814771 0.007592851 -0.006010875 -0.006872215 -0.000678884 -0.007086610 0.001851910 0.043023087 0.009797284 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1140.97674692363 -1140.97676576861 -0.000018844979 -1140.97676481032 0.000000958294 -1140.97676616219 -0.000001351869 -1140.97676618338 -0.000000021190 -1140.97676620282 -0.000000019444 -1140.97676620339 -0.000000000569 -1140.97676620349 -0.000000000099 -1140.97676620351 -0.000000000024 -1140.97676620 9 1.136629750004e+03 -5.046658518766e+03 1.585376399503e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.712506 -18.777096 -14.093696 -14.039231 -14.031688 -14.026138 -10.021258 -10.005904 -9.995130 -9.990690 -9.971958 -9.970489 -9.968746 -9.915505 -9.911878 -9.906798 -9.191312 -7.017233 -7.003949 -7.002297 -0.984207 -0.945901 -0.931592 -0.869867 -0.842999 -0.781478 -0.774461 -0.725652 -0.677530 -0.657342 -0.630804 -0.621089 -0.575316 -0.547388 -0.529600 -0.522148 -0.499466 -0.486494 -0.472654 -0.446567 -0.440053 -0.424354 -0.416033 -0.397073 -0.396550 -0.391643 -0.372821 -0.357706 -0.343314 -0.334794 -0.329260 -0.318138 -0.302676 -0.290283 -0.283606 -0.278944 -0.274718 -0.268208 -0.252720 -0.245275 -0.232438 -0.225912 -0.101835 -0.071013 -0.033364 -0.020942 0.019281 0.054626 0.060197 0.064316 0.077894 0.091507 0.098558 0.106100 0.116834 0.124438 0.132291 0.140086 0.142604 0.147974 0.153700 0.163717 0.178772 0.180881 0.191545 0.200782 0.210453 0.221123 0.228912 0.235741 0.244304 0.249709 0.257021 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15.957863 15.959636 15.957070 15.958625 15.957128 21.398382 20.478936 20.497081 20.498930 1.783989 2.502748 1.878955 2.042187 2.099767 2.651963 1.526426 2.055525 1.617641 1.560705 1.799778 1.767217 1.706290 1.740967 1.374825 1.337943 1.694577 1.481509 1.607546 1.162875 1.463274 1.455384 1.184911 1.318700 1.462531 1.673380 1.396619 1.466994 1.448721 1.536990 1.340416 1.312632 1.464398 1.653269 2.010723 1.955175 2.431932 1.718587 1.938685 1.798851 2.093039 2.043378 1.809488 1.888599 1.985515 2.896154 1.432486 1.379086 1.447806 2.057260 1.536241 1.477366 1.295542 1.437707 1.588728 1.634495 1.323538 1.651953 1.799245 1.814714 1.628921 1.598544 1.527963 1.751870 1.457173 1.485588 2.086902 1.465971 1.330214 1.344766 1.430615 1.687863 1.394347 1.425129 1.520875 1.440387 1.515017 1.607208 1.541682 1.848651 1.690441 1.489017 1.874826 1.524576 1.699303 1.838002 2.349790 1.774674 1.727201 2.159410 2.252365 2.719558 2.536001 2.221656 2.168901 2.921417 2.302392 2.448696 2.554492 2.126535 2.203940 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6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 0.74386 1.22398 0.97510 1.00954 1.09902 0.90570 1.78624 1.79920 1.80152 0.22852 0.22727 0.22765 0.71383 0.88146 0.90472 0.63233 0.86437 0.95039 1.13236 0.85943 0.94598 0.91718 1.12029 1.16855 1.14802 0.36476 0.41081 0.37613 1.15923 0.83093 0.83010 0.72590 0.98934 0.98544 1.10465 0.10332 0.06254 0.40101 1.15987 0.83019 0.89540 0.77770 0.99340 1.02183 0.87666 0.03229 0.17392 0.27156 1.15975 0.83028 0.88785 0.74361 1.09267 0.97095 0.86590 0.16136 0.03288 0.27524 1.15973 0.83036 0.88764 0.72337 1.08839 0.97614 0.87360 0.15010 -0.03402 0.28263 1.17438 0.81405 0.73785 0.56460 0.74109 0.94454 0.90563 0.01444 0.11765 0.05747 1.17446 0.81407 0.74278 0.55223 0.92041 0.81286 0.80496 0.15470 0.05500 0.09126 1.17427 0.81423 0.72224 0.64521 0.88187 0.88746 0.89762 0.10674 0.15602 0.19050 1.17428 0.81423 0.72457 0.62163 0.87378 0.92925 0.86357 0.13085 0.23355 0.08025 1.17430 0.81429 0.72269 0.62422 0.86561 0.92807 0.85952 0.11642 0.20540 0.10552 1.17428 0.81407 0.76824 0.27443 0.87068 0.88610 0.83644 0.05406 -0.00012 0.19574 1.17444 0.81415 0.78376 0.43353 0.88410 0.86849 0.80788 0.11409 0.12160 0.20869 1.17427 0.81396 0.75947 0.34301 0.91402 0.86191 0.84636 -0.13522 0.09796 0.20823 1.17444 0.81404 0.75049 0.67892 0.83749 0.88868 0.80205 0.06414 0.06978 0.22150 1.17446 0.81422 0.78384 0.47922 0.82710 0.95979 0.77077 0.19714 0.15417 0.20297 0.51282 0.26166 0.51454 0.22831 0.51078 0.23222 0.51436 0.25078 0.51057 0.24208 0.51484 0.26236 0.51550 0.26022 0.51485 0.26693 0.51050 0.21186 0.48834 0.16493 0.51345 0.22979 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 Cl O N N N N C C C C C C C C C C H H H H H H H H H H H 0.025290 -0.443507 -0.192445 -0.032825 -0.020505 0.062066 -0.071707 -0.122737 -0.476159 -0.445976 -0.416029 0.126099 -0.210730 0.116041 -0.301507 -0.363679 0.225517 0.257152 0.257000 0.234860 0.247348 0.222799 0.224278 0.218221 0.277637 0.346733 0.256766 0.00000 -1.88356179e+00 3.04723027e-01 4.27227889e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7875 0.7745 1.0859 4.9699 -117.2327 -101.0461 -98.4377 1.3787 -5.8049 -1.0643 -11.6605 4.5261 7.1344 1.3787 -5.8049 -1.0643 -146.3949 39.5365 -0.6992 -46.7853 21.8574 29.4334 -24.3885 6.6270 0.5396 12.1502 -4813.2190 -881.7545 -466.3582 57.1971 29.1048 221.3889 -11.3818 62.2286 16.2003 -968.5472 -886.6429 -229.6765 -12.2590 7.2281 49.3127 0 -1140.9767662 6.105E-9 3.448E-5 -8.6693061,3.3650305,5.3042756,1.0250562,-4.3157868,-0.7912543 C01 [X(C10H11Cl1N4O1)] -1.8835618 0.304723 0.4272279 @ 0.000032823 0.000000960 0.000005669 0.000005486 -0.000002505 0.000030333 0.000028702 0.000004934 0.000069200 0.000022570 -0.000072700 0.000015289 -0.000030572 0.000026783 0.000008278 0.000048544 0.000066915 0.000007810 -0.000100188 0.000002992 0.000039567 -0.000001864 -0.000009939 -0.000031009 0.000065037 0.000054287 -0.000075621 0.000012123 0.000006841 0.000003282 -0.000029812 -0.000050033 0.000036436 0.000062209 -0.000050393 -0.000005398 -0.000023275 -0.000000825 -0.000038434 -0.000018095 0.000125309 -0.000026328 -0.000077053 -0.000086934 -0.000019716 -0.000002679 -0.000016989 -0.000030773 0.000012949 -0.000005858 -0.000004960 0.000003408 0.000007151 0.000002244 -0.000011057 -0.000023165 0.000012830 -0.000004365 -0.000016121 0.000011990 -0.000009118 0.000007496 -0.000006979 -0.000006037 -0.000006839 -0.000006367 0.000014816 0.000013113 -0.000004907 0.000001948 0.000004608 0.000001840 -0.000006601 0.000002076 0.000005298 0.000007153 0.000012072 -0.000015712 0.000002948 0.000006766 0.000016136 227.5861999999999 AuxInfo=1/0/N:11,9,10,16,13,7,8,14,15,12,1,6,5,4,3,2/CRV:4.3,5.3,8.3,9.3,10.3,12.2,13.2,14.2/rA:27ClONN2N2N2CCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3;s2s7;s7;s8;s9s10;s3s5;s3s4;s4s12;s1s6s14;s5s6;s7;s8;s9;s9;s10;s10;s11;s11;s13;s2;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000233060 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H11ClN4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 227.5861999999999 0 1 AuxInfo=1/0/N:11,9,10,16,13,7,8,14,15,12,1,6,5,4,3,2/CRV:4.3,5.3,8.3,9.3,10.3,12.2,13.2,14.2/rA:27ClONN2N2N2CCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3;s2s7;s7;s8;s9s10;s3s5;s3s4;s4s12;s1s6s14;s5s6;s7;s8;s9;s9;s10;s10;s11;s11;s13;s2;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27136.inp" -scrdir="/scratch/" chk=000233060-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 000233060 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 35 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 0 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 (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| 0.000190 0.000059 0.078761 0.020193 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.710213e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1183.6755988137 190 440 190 62 62 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 27 27 27 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 0 227.5861999999999 AuxInfo=1/0/N:11,9,10,16,13,7,8,14,15,12,1,6,5,4,3,2/CRV:4.3,5.3,8.3,9.3,10.3,12.2,13.2,14.2/rA:27ClONN2N2N2CCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3;s2s7;s7;s8;s9s10;s3s5;s3s4;s4s12;s1s6s14;s5s6;s7;s8;s9;s9;s10;s10;s11;s11;s13;s2;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.513930 0.000000 5.058762 3.197645 0.000000 3.365180 4.909476 2.310127 0.000000 4.642094 4.394354 2.486396 3.649451 0.000000 2.715169 6.315737 4.091086 3.767935 2.445781 0.000000 6.511587 2.521662 1.476720 3.724980 3.149882 5.252998 0.000000 7.180129 1.464827 2.543126 4.691648 3.399657 5.631433 1.557133 0.000000 7.188850 3.747864 2.551542 4.720741 3.366107 5.615259 1.546484 2.437075 0.000000 8.581273 2.453906 3.785633 6.047291 4.474424 6.864857 2.434163 1.545311 2.497699 0.000000 8.597630 3.695341 3.794145 6.066748 4.473954 6.872225 2.429741 2.493512 1.558758 1.567286 0.000000 4.103091 4.001506 1.396850 2.341139 1.360864 2.716719 2.577783 3.240295 3.230695 4.520735 4.527384 0.000000 4.644572 3.907296 1.405271 1.345243 3.570623 4.494642 2.575549 3.674868 3.708426 4.929158 4.946873 2.235123 0.000000 2.804298 4.946822 2.259120 1.402626 2.496977 2.403164 3.707435 4.475121 4.483354 5.841947 5.855687 1.442943 2.163267 0.000000 1.810137 6.047899 3.562233 2.598788 2.832783 1.342548 4.936191 5.534289 5.533563 6.883335 6.895712 2.402321 3.567514 1.412791 0.000000 4.001071 5.568089 3.625315 4.115211 1.362366 1.374775 4.484553 4.692541 4.662831 5.778415 5.780248 2.269597 4.439444 2.737780 2.337089 0.000000 7.059854 2.616106 2.081485 3.949334 4.191037 6.134722 1.107265 2.162150 2.194065 2.771032 2.778468 3.418050 2.630032 4.297292 5.638354 5.492385 0.000000 6.735596 2.132392 2.701256 4.721079 2.669382 4.901924 2.179497 1.108735 2.805382 2.205174 3.032001 2.883158 3.959192 4.188422 5.021791 3.859953 3.062656 0.000000 6.768947 4.221859 2.726753 4.774929 2.636452 4.900280 2.175683 2.799572 1.104286 3.011085 2.206932 2.890918 4.012403 4.220334 5.042773 3.835005 3.091372 2.720391 0.000000 7.346414 4.601688 2.953015 4.809517 4.012977 6.020850 2.215715 3.422699 1.103167 3.429796 2.237113 3.699136 3.815289 4.740275 5.816898 5.213338 2.500288 3.862672 1.787570 0.000000 9.256165 2.442119 4.345521 6.495135 5.414015 7.740796 2.961228 2.156726 3.247365 1.104381 2.223448 5.278104 5.282129 6.494059 7.633062 6.732654 2.888925 3.038605 3.962683 4.003088 0.000000 9.078845 2.997336 4.570292 6.815567 4.748287 7.133733 3.354921 2.197934 3.272463 1.102241 2.235980 5.066065 5.798186 6.439403 7.334223 5.943876 3.832912 2.406805 3.496513 4.263302 1.777065 0.000000 9.296971 4.180911 4.371815 6.540218 5.425427 7.765401 2.967368 3.231138 2.203479 2.208955 1.104702 5.301535 5.323882 6.529541 7.666470 6.747532 2.911018 3.973151 3.072678 2.431497 2.355506 2.964170 0.000000 9.109559 4.551771 4.586418 6.848301 4.753104 7.150956 3.353657 3.274560 2.207789 2.230286 1.102978 5.081100 5.826847 6.464965 7.358703 5.952358 3.843978 3.529776 2.408764 2.795562 2.975831 2.406176 1.774428 0.000000 5.519959 4.005001 2.179232 2.157001 4.567090 5.578835 2.863659 3.990449 4.036468 5.090185 5.110268 3.271260 1.088656 3.221923 4.607037 5.509257 2.466757 4.524369 4.585384 4.009938 5.227231 6.061793 5.272995 6.092605 0.000000 6.841226 0.990226 3.094256 4.441675 4.164575 5.792549 2.889421 2.027786 4.253198 3.307704 4.464984 3.697647 3.644843 4.452500 5.472432 5.192202 3.089857 2.306907 4.578011 5.090458 3.421901 3.759411 5.030762 5.288851 3.865245 0.000000 4.814423 6.178849 4.554057 5.207197 2.099276 2.100349 5.212908 5.232472 5.193389 6.147476 6.145356 3.266128 5.480658 3.829642 3.303707 1.092565 6.277315 4.283002 4.240586 5.799649 7.165873 6.131644 7.173594 6.133536 6.535113 5.855707 0.000000 C10H11ClN4O 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 0 227.5861999999999 AuxInfo=1/0/N:11,9,10,16,13,7,8,14,15,12,1,6,5,4,3,2/CRV:4.3,5.3,8.3,9.3,10.3,12.2,13.2,14.2/rA:27ClONN2N2N2CCCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3;s2s7;s7;s8;s9s10;s3s5;s3s4;s4s12;s1s6s14;s5s6;s7;s8;s9;s9;s10;s10;s11;s11;s13;s2;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1159847 0.2575982 0.2383979 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= 7503 NPrTT= 38043 LenC2= 6810 LenP2D= 22840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.41D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 182 182 182 182 182 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1140.74730676789 -1140.71560389433 0.031702873558 -1140.93281878815 -0.217214893824 -1140.94765872161 -0.014839933453 -1140.97440646401 -0.026747742402 -1140.97643587906 -0.002029415051 -1140.97660270668 -0.000166827620 -1140.97665146852 -0.000048761841 -1140.97665413293 -0.000002664412 -1140.97677009348 -0.000115960544 -1140.97677005050 0.000000042976 -1140.97677019405 -0.000000143549 -1140.97677037372 -0.000000179675 -1140.97677038104 -0.000000007314 -1140.97677038227 -0.000000001234 -1140.97677038239 -0.000000000121 -1140.97677038240 -0.000000000006 -1140.97677038 17 1.136629792040e+03 -5.046658508653e+03 1.585376347416e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121559. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.45D-15 1.19D-09 XBig12= 3.70D+02 1.10D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.45D-15 1.19D-09 XBig12= 1.75D+02 2.43D+00. 81 vectors produced by pass 2 Test12= 9.45D-15 1.19D-09 XBig12= 1.16D+00 2.45D-01. 81 vectors produced by pass 3 Test12= 9.45D-15 1.19D-09 XBig12= 1.83D-03 7.15D-03. 60 vectors produced by pass 4 Test12= 9.45D-15 1.19D-09 XBig12= 3.89D-07 4.66D-05. 11 vectors produced by pass 5 Test12= 9.45D-15 1.19D-09 XBig12= 3.10D-11 5.57D-07. 2 vectors produced by pass 6 Test12= 9.45D-15 1.19D-09 XBig12= 4.69D-15 8.35D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 397 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.168 0.861 141.888 -7.159 7.881 89.599 357.903 -0.523 306.466 -14.953 28.878 141.922 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1557.700S 2017-12-14T22:58:22.000+01:00 -100.71251 -18.77710 -14.09370 -14.03923 -14.03170 -14.02613 -10.02126 -10.00591 -9.99512 -9.99070 -9.97196 -9.97049 -9.96874 -9.91551 -9.91187 -9.90679 -9.19131 -7.01723 -7.00395 -7.00230 -0.98421 -0.94590 -0.93160 -0.86987 -0.84300 -0.78148 -0.77446 -0.72565 -0.67753 -0.65734 -0.63080 -0.62109 -0.57532 -0.54739 -0.52960 -0.52215 -0.49947 -0.48649 -0.47266 -0.44657 -0.44005 -0.42435 -0.41603 -0.39707 -0.39655 -0.39164 -0.37282 -0.35771 -0.34331 -0.33479 -0.32926 -0.31814 -0.30268 -0.29028 -0.28361 -0.27894 -0.27472 -0.26821 -0.25272 -0.24527 -0.23244 -0.22591 -0.10184 -0.07101 -0.03337 -0.02094 0.01929 0.05463 0.06020 0.06432 0.07789 0.09151 0.09856 0.10610 0.11683 0.12444 0.13229 0.14008 0.14260 0.14797 0.15370 0.16370 0.17877 0.18088 0.19154 0.20079 0.21046 0.22111 0.22890 0.23569 0.24430 0.24971 0.25701 0.26042 0.26422 0.27527 0.28478 0.28906 0.29489 0.29892 0.30570 0.31746 0.32498 0.34425 0.34724 0.36375 0.37116 0.37514 0.38850 0.39298 0.39962 0.41099 0.41440 0.41914 0.42352 0.44656 0.45697 0.47647 0.47774 0.49864 0.51651 0.53472 0.54232 0.55214 0.57079 0.58481 0.60615 0.61656 0.62901 0.65270 0.66614 0.66631 0.68492 0.69444 0.70658 0.71884 0.74297 0.75889 0.78291 0.79923 0.82484 0.84712 0.85798 0.87750 0.90296 0.90826 0.93615 0.94042 0.95657 0.97707 0.98764 1.02918 1.06803 1.07786 1.10306 1.10505 1.11232 1.13238 1.15641 1.17564 1.19077 1.21952 1.25768 1.33364 1.39278 1.40580 1.44732 1.46529 1.52540 1.74449 5.86960 5.89343 5.90440 8.82891 22.32186 22.42194 22.44999 22.47437 22.53351 22.57336 22.58165 22.63292 22.66355 22.67404 31.47087 31.48433 31.50181 31.53328 41.51866 217.73309 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 Cl O N N N N C C C C C C C C C C H H H H H H H H H H H 0.025256 -0.443527 -0.192451 -0.032799 -0.020429 0.062110 -0.071674 -0.122675 -0.476115 -0.445890 -0.416096 0.125956 -0.210727 0.116108 -0.301521 -0.363747 0.225488 0.257126 0.256987 0.234858 0.247330 0.222768 0.224278 0.218232 0.277648 0.346733 0.256772 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 Cl O N N N N C C C C C C C C C C 0.025256 -0.096794 -0.192451 -0.032799 -0.020429 0.062110 0.153814 0.134451 0.015730 0.024208 0.026414 0.125956 0.066920 0.116108 -0.301521 -0.106975 0.00000 1.91446623e+00 1.36173238e-01 -3.73437778e-01 2.00168007e+02 8.61131609e-01 1.41887677e+02 -7.15873175e+00 7.88127878e+00 8.95994862e+01 -9.8129 -4.0162 0.0009 0.0015 0.0022 9.1814 31.0827 34.4777 48.6470 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.9334 34.4525 48.5743 78.4270 117.1246 156.4760 184.7944 209.1155 246.5226 277.0525 288.9065 347.8864 360.8386 384.5851 432.9512 505.0044 543.8339 549.2159 569.1108 604.5050 627.2114 647.3325 658.8579 751.3094 790.1474 793.5641 805.6437 844.0147 847.8907 895.8990 907.0631 914.3642 945.3516 953.4104 1003.6382 1042.1447 1069.0957 1095.3485 1100.6767 1126.1024 1154.6370 1163.2084 1190.3476 1194.5195 1219.0535 1240.9097 1258.7084 1265.3845 1286.5517 1287.0784 1295.2457 1303.0085 1303.8407 1325.6776 1363.5431 1379.7474 1387.1885 1401.7672 1446.8789 1471.7535 1477.4688 1492.0732 1500.8431 1561.6659 2992.8573 3010.9963 3016.7070 3023.4030 3029.1247 3066.2680 3085.8422 3098.3747 3184.7663 3230.7239 3568.1441 2.1875 6.3875 4.0938 3.8822 8.1526 3.2180 9.2959 7.3492 4.9912 1.1060 5.8652 6.5616 3.4796 13.2118 3.8629 4.1720 4.9767 5.2221 7.3627 3.3033 6.6210 4.9798 8.1591 1.9201 6.9932 2.5244 2.9216 2.9038 1.6692 6.9568 2.7393 1.4342 1.6046 1.7386 3.1663 2.7764 2.4601 3.5752 4.8919 4.0116 2.2148 1.6594 1.9658 1.8146 1.2961 1.3957 1.2282 1.7746 1.5237 5.5379 1.3879 1.8502 1.8344 1.7107 5.2924 1.5255 1.3959 2.0319 4.0911 1.0763 1.0867 1.0973 7.6536 10.0443 1.0852 1.0603 1.0723 1.0744 1.0642 1.1021 1.1048 1.1041 1.0929 1.0987 1.0664 0.0012 0.0045 0.0057 0.0141 0.0659 0.0464 0.1870 0.1893 0.1787 0.0500 0.2884 0.4679 0.2669 1.1513 0.4266 0.6269 0.8672 0.9281 1.4050 0.7112 1.5346 1.2295 2.0868 0.6386 2.5724 0.9367 1.1173 1.2188 0.7070 3.2899 1.3279 0.7065 0.8449 0.9311 1.8791 1.7766 1.6566 2.5273 3.4917 2.9972 1.7397 1.3229 1.6411 1.5255 1.1348 1.2663 1.1465 1.6742 1.4859 5.4051 1.3719 1.8508 1.8374 1.7713 5.7975 1.7110 1.5827 2.3524 5.0461 1.3736 1.3976 1.4394 10.1575 14.4326 5.7272 5.6635 5.7496 5.7862 5.7533 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