Gaussian 09 GINC-KIMIK2072 CBGUSER 000275572 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 278.0598999999998 0 1 AuxInfo=1/0/N:10,9,15,16,13,14,7,8,5,4,17,12,6,11,1,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,14.3,17.1/rA:31BrO1NCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s4s5;s5s6;s4;s5s9;s2s3s6;s3;s12;s12;s13;s14;s1s15s16;s4;s5;s6;s7;s7;s8;s8;s9;s10;s3;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17791.inp" -scrdir="/scratch/" chk=000275572.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000275572 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 79 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 12 12 13 13 14 14 15 15 16 16 17 11 11 12 27 6 7 9 18 7 8 10 19 8 11 20 21 22 23 24 10 25 26 13 14 15 28 16 29 17 30 17 31 1.9091 1.213 1.4195 1.4281 1.0225 1.5743 1.563 1.5317 1.0939 1.5637 1.5636 1.533 1.0921 1.5608 1.5209 1.112 1.0966 1.0959 1.0988 1.1004 1.3463 1.0703 1.0703 1.4131 1.4075 1.3944 1.0874 1.3944 1.097 1.3972 1.0916 1.3976 1.0923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 11 11 12 6 6 6 7 7 9 7 7 7 8 8 10 4 4 4 8 8 11 4 4 4 5 5 21 5 5 5 6 6 23 4 4 10 5 5 9 2 2 3 3 3 13 12 12 15 12 12 16 13 13 17 14 14 17 1 1 15 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 27 27 7 9 18 9 18 18 8 10 19 10 19 19 8 11 20 11 20 20 5 21 22 21 22 22 6 23 24 23 24 24 10 25 25 9 26 26 3 6 6 13 14 14 15 28 28 16 29 29 17 30 30 17 31 31 15 16 16 126.2869 118.2672 115.4349 101.0752 105.1054 114.398 100.1104 116.7549 117.1445 100.6955 99.9713 116.9274 106.1241 114.7169 116.2373 102.8945 110.9592 109.5835 112.7637 111.0762 109.404 93.1303 113.8059 113.5701 114.6769 113.8162 107.5629 103.2343 111.6435 110.4321 111.6616 112.5101 107.4117 107.4948 122.4029 130.1007 107.6102 122.3881 129.9984 121.827 124.927 113.2365 117.3238 122.5503 120.1258 119.7923 120.8509 119.3567 119.7194 120.3888 119.8919 119.4599 119.8162 120.724 119.6556 119.6193 120.7251 119.3083 119.4446 121.2471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 12 12 27 27 11 11 27 27 7 7 7 9 9 9 18 18 18 6 6 6 9 9 9 18 18 18 6 6 7 7 18 18 8 8 8 10 10 10 19 19 19 7 7 7 10 10 10 19 19 19 7 7 8 8 19 19 4 4 4 11 11 11 20 20 20 4 4 8 8 20 20 4 4 25 25 3 3 14 14 3 3 13 13 12 12 28 28 12 12 29 29 13 13 30 30 14 14 31 31 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 11 11 11 11 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 2 6 2 6 13 14 13 14 8 11 20 8 11 20 8 11 20 5 21 22 5 21 22 5 21 22 10 25 10 25 10 25 4 21 22 4 21 22 4 21 22 6 23 24 6 23 24 6 23 24 9 26 9 26 9 26 5 23 24 5 23 24 5 23 24 2 3 2 3 2 3 5 26 5 26 15 28 15 28 16 29 16 29 17 30 17 30 17 31 17 31 1 16 1 16 1 15 1 15 0.733 179.6633 179.469 -1.6006 179.1066 -1.0218 0.3393 -179.7891 35.2681 -85.5796 153.4977 -68.5072 170.6452 49.7225 161.6015 40.7539 -80.1688 -56.9404 61.8192 -174.6555 50.7957 169.5553 -66.9195 178.3052 -62.9351 60.5901 70.5546 -109.0307 -33.9371 146.4775 -161.1874 19.2273 57.9348 -60.0993 175.4435 -50.7384 -168.7725 66.7703 -177.091 64.8749 -59.5823 -37.7442 -157.8287 82.7405 66.0262 -54.0583 -173.489 -164.2061 75.7094 -43.7214 33.9744 -146.6258 -70.3243 109.0755 160.7923 -19.8079 1.5021 121.5742 -117.5537 121.107 -118.8209 2.0513 -115.6742 4.3979 125.27 0.3353 -178.5563 -114.4922 66.6163 121.3639 -57.5277 -0.0437 -179.3821 179.4986 0.1602 179.8615 -0.0847 -0.0133 -179.9595 -179.8649 0.1204 0.0031 179.9884 0.0251 -179.9758 179.9721 -0.0288 -0.005 179.988 -179.9903 0.0026 179.9749 -0.0273 -0.0241 179.9736 -179.9851 0.0172 0.022 -179.9757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 8385 NPrTT= 42289 LenC2= 7575 LenP2D= 25085. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 199 RedAO= T EigKep= 6.41D-04 NBF= 199 NBsUse= 199 1.00D-06 EigRej= -1.00D+00 NBFU= 199 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00536 0.01032 0.01304 0.01358 0.01560 0.01579 0.01618 0.01919 0.01995 0.02096 0.02105 0.02123 0.02129 0.02143 0.02150 0.02168 0.02316 0.02511 0.03372 0.03736 0.04099 0.04313 0.04437 0.04807 0.05013 0.05179 0.05411 0.05586 0.05998 0.06631 0.06814 0.07595 0.07792 0.09653 0.11260 0.11507 0.12285 0.13279 0.15698 0.15854 0.15960 0.15999 0.16007 0.16070 0.17791 0.18473 0.21777 0.22126 0.22305 0.22951 0.23161 0.23553 0.24041 0.24845 0.24991 0.25713 0.26004 0.26669 0.27732 0.29015 0.30201 0.32514 0.33652 0.33770 0.33883 0.34119 0.34289 0.34390 0.34561 0.34606 0.34708 0.35217 0.36840 0.37208 0.38324 0.40504 0.41146 0.41670 0.43972 0.44187 0.45839 0.45974 0.47601 0.49899 0.52340 0.80515 RFO step: Lambda=-5.33836341D-09. 1 2 0.00061297 0.00000019 0.00000010 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 3.71378 2.39686 2.64491 2.68782 1.93311 3.03648 2.94678 2.89699 2.08031 2.94917 2.98630 2.89881 2.07882 2.96079 2.89754 2.09054 2.08493 2.08394 2.08330 2.08557 2.58109 2.06655 2.06662 2.68602 2.68573 2.66280 2.07381 2.66740 2.06192 2.66497 2.06635 2.66245 2.06696 2.24915 2.01861 2.01542 1.75144 1.83542 1.98907 1.76077 2.05371 2.03502 1.74213 1.75706 2.04718 1.86307 1.98649 2.03148 1.78404 1.93530 1.90463 1.97179 1.94798 1.91595 1.63478 1.97880 1.95795 1.97551 1.96909 1.93192 1.80568 1.96205 1.91774 1.95854 1.91339 1.90445 1.87059 2.17893 2.22918 1.87332 2.18226 2.22311 2.14690 2.15155 1.98412 2.05143 2.14848 2.08327 2.10892 2.09745 2.07682 2.09089 2.08445 2.10785 2.07739 2.09850 2.10729 2.09404 2.08727 2.10187 2.08299 2.08834 2.11185 -0.01164 3.09340 3.12780 -0.05034 3.13744 -0.00351 -0.00200 3.14024 0.61167 -1.49441 2.67624 -1.21013 2.96698 0.85445 2.82316 0.71708 -1.39545 -1.01118 1.03484 -3.04408 0.87046 2.91649 -1.16243 3.10443 -1.13273 1.07153 1.23771 -1.80882 -0.57716 2.65949 -2.82324 0.41341 1.03645 -1.01232 3.05998 -0.87082 -2.91960 1.15270 -3.09302 1.14139 -1.06950 -0.67413 -2.79092 1.36773 1.14762 -0.96917 -3.09371 -2.86991 1.29648 -0.82805 0.58240 -2.65472 -1.22859 1.81748 2.81491 -0.42220 0.03776 2.15693 -2.00714 2.11833 -2.04569 0.07342 -1.99576 0.12341 2.24252 1.45008 -1.65485 -0.54075 2.63750 -2.72727 0.45098 -0.00376 -3.04692 3.03919 -0.00397 -3.14110 0.00003 -0.00013 3.14100 3.14073 0.00166 -0.00021 -3.13928 0.00029 3.14149 -3.14085 0.00035 0.00038 -3.14094 3.13941 -0.00190 3.14074 -0.00012 -0.00045 -3.14131 -3.14108 -0.00021 0.00024 3.14110 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00026 0.00036 -0.00008 0.00001 0.00014 0.00018 0.00016 0.00012 0.00016 0.00014 0.00015 0.00020 0.00018 -0.00009 -0.00012 -0.00009 -0.00001 -0.00004 -0.00001 -0.00009 -0.00012 -0.00009 0.00002 -0.00002 -0.00002 -0.00006 0.00002 -0.00002 -0.00004 -0.00003 -0.00009 -0.00001 0.00000 -0.00007 -0.00011 -0.00010 -0.00017 0.00010 0.00006 0.00006 0.00012 0.00008 0.00008 0.00011 0.00006 0.00006 -0.00001 0.00010 0.00000 0.00010 0.00009 0.00019 -0.00013 -0.00014 -0.00009 -0.00017 -0.00017 -0.00012 -0.00010 -0.00011 -0.00006 0.00067 0.00075 0.00073 0.00081 0.00065 0.00073 0.00001 -0.00009 0.00005 -0.00005 0.00005 0.00006 -0.00004 -0.00003 -0.00008 -0.00010 0.00002 0.00000 0.00003 0.00002 0.00002 0.00001 0.00001 0.00002 0.00003 0.00004 -0.00005 0.00000 -0.00004 0.00001 0.00003 -0.00002 0.00002 -0.00003 3.71377 2.39684 2.64492 2.68783 1.93311 3.03650 2.94674 2.89701 2.08033 2.94918 2.98642 2.89876 2.07881 2.96078 2.89750 2.09054 2.08493 2.08394 2.08331 2.08556 2.58109 2.06655 2.06662 2.68603 2.68573 2.66281 2.07381 2.66740 2.06192 2.66497 2.06635 2.66246 2.06696 2.24912 2.01863 2.01543 1.75145 1.83550 1.98906 1.76077 2.05372 2.03494 1.74212 1.75708 2.04722 1.86305 1.98641 2.03152 1.78400 1.93530 1.90460 1.97177 1.94803 1.91599 1.63477 1.97881 1.95790 1.97549 1.96911 1.93198 1.80570 1.96202 1.91771 1.95858 1.91336 1.90449 1.87060 2.17893 2.22918 1.87330 2.18228 2.22313 2.14691 2.15153 1.98413 2.05142 2.14851 2.08326 2.10894 2.09745 2.07680 2.09089 2.08447 2.10782 2.07740 2.09848 2.10730 2.09407 2.08725 2.10187 2.08302 2.08835 2.11182 -0.01196 3.09301 3.12782 -0.05039 3.13770 -0.00315 -0.00208 3.14025 0.61180 -1.49423 2.67640 -1.21001 2.96714 0.85458 2.82332 0.71728 -1.39527 -1.01128 1.03472 -3.04417 0.87046 2.91645 -1.16244 3.10434 -1.13285 1.07144 1.23773 -1.80884 -0.57718 2.65943 -2.82322 0.41339 1.03642 -1.01234 3.05988 -0.87084 -2.91960 1.15263 -3.09314 1.14128 -1.06968 -0.67402 -2.79086 1.36779 1.14774 -0.96909 -3.09363 -2.86980 1.29655 -0.82799 0.58239 -2.65462 -1.22859 1.81758 2.81500 -0.42201 0.03763 2.15679 -2.00723 2.11816 -2.04586 0.07330 -1.99586 0.12330 2.24246 1.45075 -1.65411 -0.54002 2.63831 -2.72661 0.45171 -0.00375 -3.04702 3.03924 -0.00402 -3.14105 0.00009 -0.00017 3.14097 3.14065 0.00156 -0.00019 -3.13927 0.00033 3.14151 -3.14082 0.00036 0.00039 -3.14092 3.13944 -0.00186 3.14069 -0.00012 -0.00049 -3.14130 -3.14105 -0.00023 0.00025 3.14107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.002270 0.000613 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.090575e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 12 12 13 13 14 14 15 15 16 16 17 11 11 12 27 6 7 9 18 7 8 10 19 8 11 20 21 22 23 24 10 25 26 13 14 15 28 16 29 17 30 17 31 1.9652 1.2684 1.3996 1.4223 1.023 1.6068 1.5594 1.533 1.1009 1.5606 1.5803 1.534 1.1001 1.5668 1.5333 1.1063 1.1033 1.1028 1.1024 1.1036 1.3659 1.0936 1.0936 1.4214 1.4212 1.4091 1.0974 1.4115 1.0911 1.4102 1.0935 1.4089 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 11 11 12 6 6 6 7 7 9 7 7 7 8 8 10 4 4 4 8 8 11 4 4 4 5 5 21 5 5 5 6 6 23 4 4 10 5 5 9 2 2 3 3 3 13 12 12 15 12 12 16 13 13 17 14 14 17 1 1 15 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 27 27 7 9 18 9 18 18 8 10 19 10 19 19 8 11 20 11 20 20 5 21 22 21 22 22 6 23 24 23 24 24 10 25 25 9 26 26 3 6 6 13 14 14 15 28 28 16 29 29 17 30 30 17 31 31 15 16 16 128.8668 115.6578 115.4753 100.3501 105.162 113.9655 100.8849 117.6688 116.5978 99.8168 100.672 117.2948 106.7462 113.8173 116.395 102.2179 110.8843 109.1272 112.9754 111.611 109.7761 93.6662 113.377 112.1823 113.1884 112.8204 110.6911 103.4578 112.4175 109.8786 112.2159 109.6294 109.1168 107.177 124.8435 127.7226 107.3332 125.0346 127.3749 123.0086 123.2747 113.6816 117.5382 123.0991 119.3627 120.8324 120.1748 118.9927 119.7989 119.4301 120.7709 119.0259 120.2351 120.739 119.9799 119.592 120.4281 119.3466 119.6533 121.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 12 12 27 27 11 11 27 27 7 7 7 9 9 9 18 18 18 6 6 6 9 9 9 18 18 18 6 6 7 7 18 18 8 8 8 10 10 10 19 19 19 7 7 7 10 10 10 19 19 19 7 7 8 8 19 19 4 4 4 11 11 11 20 20 20 4 4 8 8 20 20 4 4 25 25 3 3 14 14 3 3 13 13 12 12 28 28 12 12 29 29 13 13 30 30 14 14 31 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 11 11 11 11 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 2 6 2 6 13 14 13 14 8 11 20 8 11 20 8 11 20 5 21 22 5 21 22 5 21 22 10 25 10 25 10 25 4 21 22 4 21 22 4 21 22 6 23 24 6 23 24 6 23 24 9 26 9 26 9 26 5 23 24 5 23 24 5 23 24 2 3 2 3 2 3 5 26 5 26 15 28 15 28 16 29 16 29 17 30 17 30 17 31 17 31 1 16 1 16 1 15 1 -0.6671 177.239 179.2095 -2.8845 179.7621 -0.2009 -0.1146 179.9224 35.046 -85.6235 153.3374 -69.3353 169.9952 48.9561 161.7554 41.0859 -79.9532 -57.9366 59.2922 -174.4129 49.8737 167.1026 -66.6026 177.8707 -64.9005 61.3944 70.9157 -103.6378 -33.0689 152.3776 -161.7597 23.6867 59.3844 -58.0016 175.3237 -49.8945 -167.2806 66.0448 -177.2172 65.3967 -61.278 -38.6246 -159.908 78.365 65.7538 -55.5296 -177.2566 -164.4335 74.2831 -47.4439 33.3688 -152.1042 -70.3929 104.1341 161.2825 -24.1905 2.1638 123.583 -115.0009 121.3713 -117.2095 4.2067 -114.3486 7.0706 128.4868 83.0836 -94.8162 -30.9828 151.1175 -156.261 25.8393 -0.2155 -174.5758 174.1327 -0.2276 -179.972 0.0018 -0.0076 179.9662 179.9506 0.095 -0.0118 -179.8673 0.0168 179.994 -179.9572 0.02 0.0216 -179.9625 179.8752 -0.1089 179.9513 -0.0069 -0.0258 -179.984 -179.9704 -0.0123 0.0135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.0598999999998 AuxInfo=1/0/N:10,9,15,16,13,14,7,8,5,4,17,12,6,11,1,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,14.3,17.1/rA:31BrO1NCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s4s5;s5s6;s4;s5s9;s2s3s6;s3;s12;s12;s13;s14;s1s15s16;s4;s5;s6;s7;s7;s8;s8;s9;s10;s3;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.963070 0.000000 6.119687 2.302736 0.000000 9.603002 2.818958 3.832467 0.000000 10.264705 4.153004 4.443201 2.270487 0.000000 8.498747 2.428412 2.455980 1.574272 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2.545665 0.000000 4.244971 4.383124 2.431616 5.572473 7.245535 4.846274 6.613005 6.187881 6.664408 7.569763 3.777750 1.421381 0.000000 4.256154 2.900794 2.500144 5.346495 6.575104 4.583196 5.829944 5.564234 6.744708 7.368201 3.078388 1.421229 2.453830 0.000000 2.927034 5.383761 3.735387 6.879695 8.540384 6.186222 7.832795 7.476927 8.030069 8.936969 4.995928 2.461485 1.409093 2.840607 0.000000 2.930361 4.259808 3.774346 6.695749 7.978058 5.979560 7.182079 6.967521 8.095392 8.765793 4.485963 2.450755 2.819688 1.411528 2.453663 0.000000 1.965250 5.319109 4.242878 7.350855 8.847605 6.650495 8.066214 7.799008 8.650909 9.455417 5.266420 2.821874 2.429542 2.442323 1.410239 1.408909 0.000000 8.705813 3.501932 3.185434 1.100852 3.334878 2.287091 2.288617 3.460293 2.252381 3.318598 2.766742 4.283287 5.084392 5.022866 6.328661 6.276727 6.830802 0.000000 11.546766 4.446249 5.753555 3.332074 1.100065 3.463690 2.284790 2.260853 3.318021 2.250247 4.452807 6.993916 8.182364 7.302146 9.440809 8.687879 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1.797304 0.000000 10.878771 5.497225 4.956129 2.337033 3.409153 3.242492 3.405818 3.853840 1.093573 2.211158 4.554982 6.273919 6.835814 7.270208 8.200671 8.564808 8.964943 2.680039 4.351143 3.049889 4.392942 3.567500 4.089361 4.883944 0.000000 12.412357 5.906575 6.230280 3.405490 2.339911 3.836421 3.404081 3.256214 2.207938 1.093610 5.320693 7.638095 8.499478 8.384539 9.885111 9.785710 10.450968 4.350268 2.681413 3.943205 4.391464 3.568712 3.173686 4.207952 2.698801 0.000000 6.676744 3.218951 1.022956 3.340233 4.958927 2.505902 4.566626 3.951681 4.240635 5.104634 2.060408 2.078728 2.541908 3.380947 3.948423 4.529434 4.743796 3.135574 5.964971 2.162556 4.584694 5.433258 4.321007 4.300192 4.457893 5.988075 0.000000 5.092164 4.899787 2.649079 5.486015 7.252809 4.807011 6.716177 6.222589 6.373211 7.358264 4.045808 2.189227 1.097413 3.451480 2.165385 3.917068 3.420710 4.997039 8.252089 4.409237 6.614405 7.497936 6.537385 6.442936 6.386061 8.218883 2.310152 0.000000 5.111618 2.183236 2.744704 5.058564 6.000837 4.310605 5.262010 5.057284 6.509279 6.973520 2.786583 2.175863 3.440576 1.091122 3.931697 2.181480 3.435939 4.873576 6.614620 4.879466 4.471991 6.092753 5.797544 4.537605 7.175610 7.994631 3.749482 4.351455 0.000000 3.032523 6.419009 4.606312 7.671047 9.416555 7.015243 8.728437 8.354916 8.722974 9.696044 5.934569 3.451754 2.175534 3.934074 1.093467 3.445818 2.181929 7.075122 10.354262 6.778230 8.414475 9.475917 8.739296 8.359826 8.780079 10.609673 4.635792 2.491669 5.025160 0.000000 3.033160 4.693054 4.665363 7.380781 8.501589 6.693927 7.676470 7.538066 8.833343 9.419145 5.165793 3.440410 3.913474 2.171084 3.444216 1.093786 2.177691 6.996261 9.115467 7.101605 6.869220 8.418676 8.211567 7.007963 9.379971 10.449286 5.500433 5.010847 2.509924 4.349468 0.000000 1.6982917 0.1036116 0.1008450 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= 195 195 195 195 195 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8385 NPrTT= 42289 LenC2= 7553 LenP2D= 24967. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 199 RedAO= T EigKep= 7.04D-04 NBF= 199 NBsUse= 199 1.00D-06 EigRej= -1.00D+00 NBFU= 199 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= 195 195 195 195 195 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -684.007881934809 -683.980757799838 0.027124134971 -684.218918594359 -0.238160794521 -684.220348000560 -0.001429406201 -684.305552518980 -0.085204518421 -684.319620293379 -0.014067774399 -684.319865486489 -0.000245193110 -684.319984560816 -0.000119074327 -684.319992169552 -0.000007608736 -684.319992680445 -0.000000510893 -684.319992778665 -0.000000098221 -684.319992788646 -0.000000009981 -684.319992789689 -0.000000001043 -684.319992789774 -0.000000000085 -684.319992789792 -0.000000000018 -684.319992790 15 6.726455034067e+02 -3.772096058635e+03 1.322543009374e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=202154653. IVT= 139803 IEndB= 139803 NGot= 402653184 MDV= 204498432 LenX= 204498432 LenY= 204458390 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= 19900 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.15655411e+00 1.34418160e+00 2.35927417e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020882508 -0.002754881 -0.002426519 0.006771983 -0.071688990 -0.015232260 0.001175323 -0.005545970 -0.001669833 -0.003788214 0.000344451 -0.003399972 -0.002998826 -0.007242714 0.001337497 -0.003551928 -0.004357867 0.006848815 0.003669027 0.003139678 0.001582626 -0.000282006 0.008191812 -0.003064301 0.010008709 -0.013191523 0.000062617 0.002196144 0.003013665 -0.015858734 0.002723959 0.072105520 0.017571326 -0.016820122 0.007675235 0.003015809 -0.003655985 -0.001757085 0.000081477 -0.008703594 -0.013608447 -0.001664914 0.006179326 0.009891769 0.001256389 0.005550176 -0.006531070 -0.001760305 -0.002337079 -0.001188239 -0.000008756 0.001556595 -0.001753407 0.001878587 -0.001205216 0.003163609 -0.004352129 0.001970394 -0.001065852 -0.003254511 0.006183194 0.000891383 -0.001647175 -0.005744788 -0.000640133 0.001732490 -0.001048910 0.003591600 0.000578382 0.002893708 -0.001298885 -0.002259182 -0.008223691 0.000362524 0.014725013 -0.012777468 0.010437107 0.003938255 -0.002828777 -0.000988742 0.000231987 -0.002888818 0.005414286 0.001268944 0.002709103 0.005239735 0.000690981 0.001537329 0.000804471 -0.000003024 0.000847945 -0.000653037 -0.000199583 0.072105520 0.012226239 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -684.331499504304 -684.331550639748 -0.000051135443 -684.331550386106 0.000000253641 -684.331550783738 -0.000000397632 -684.331550834769 -0.000000051031 -684.331550842608 -0.000000007838 -684.331550843416 -0.000000000808 -684.331550843446 -0.000000000029 -684.331550843439 0.000000000006 -684.331550843 9 6.720020492194e+02 -3.750839203132e+03 1.312270170673e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=202154653. IVT= 139803 IEndB= 139803 NGot= 402653184 MDV= 204498432 LenX= 204498432 LenY= 204458390 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= 19900 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.747925 -14.055175 -10.014325 -9.969311 -9.963406 -9.928517 -9.928004 -9.925700 -9.923972 -9.920782 -9.915068 -9.909940 -9.903354 -9.902787 -9.898972 -9.892714 -0.961236 -0.875356 -0.809620 -0.799576 -0.749366 -0.700850 -0.696298 -0.672700 -0.654749 -0.633684 -0.592464 -0.576843 -0.540477 -0.523234 -0.508675 -0.498346 -0.470380 -0.466719 -0.446834 -0.435953 -0.428688 -0.417045 -0.404406 -0.392989 -0.390356 -0.370078 -0.358176 -0.348651 -0.342609 -0.334997 -0.325737 -0.320994 -0.313076 -0.310044 -0.304110 -0.297319 -0.289078 -0.278628 -0.254643 -0.254157 -0.243549 -0.219345 -0.209456 -0.202460 -0.065172 -0.054436 -0.046692 -0.031471 -0.014949 0.035413 0.045682 0.053120 0.058863 0.088030 0.090620 0.095876 0.103073 0.103890 0.115364 0.117887 0.125609 0.128082 0.132366 0.141401 0.148984 0.157721 0.164588 0.167316 0.172167 0.178665 0.192219 0.202399 0.205896 0.210352 0.213685 0.223433 0.232160 0.248499 0.267081 0.269070 0.276486 0.279538 0.290699 0.293438 0.299881 0.306162 0.308455 0.318950 0.322750 0.331946 0.336925 0.342757 0.345837 0.350453 0.352413 0.357089 0.365069 0.377229 0.384524 0.396285 0.399899 0.405023 0.408144 0.415640 0.418188 0.419055 0.423799 0.432133 0.439228 0.445413 0.452326 0.461924 0.468795 0.476791 0.497640 0.505876 0.517855 0.530967 0.542920 0.548805 0.566669 0.588397 0.599206 0.607393 0.614807 0.638002 0.652247 0.655916 0.661395 0.694589 0.722386 0.742604 0.772389 0.798484 0.819468 0.852705 0.886001 0.899744 0.911998 0.914799 0.939046 0.956783 0.967992 0.971784 1.013858 1.020715 1.024556 1.046854 1.061835 1.094189 1.133446 1.152965 1.164499 1.179842 1.201720 1.212593 1.230244 1.262973 1.296110 1.337590 1.350896 1.359570 1.429630 1.464148 1.499465 1.737538 7.470152 22.275724 22.395292 22.490592 22.516128 22.555412 22.567282 22.599549 22.611275 22.637359 22.658293 22.672946 22.680317 22.699217 22.758325 31.494929 41.563807 29.116990 22.044423 15.957089 15.956992 15.957406 15.954968 15.954885 15.957071 15.954816 15.958599 15.954391 15.958859 15.954998 15.957180 15.957527 15.956673 2.440826 2.106740 1.318400 1.387046 0.975169 1.474207 1.610362 1.539936 1.493899 1.485765 1.612364 1.462284 1.517270 1.573564 1.343054 1.313577 1.013217 1.292163 1.198417 1.263662 1.220456 1.379791 1.321243 1.208890 1.257145 1.815852 1.147883 1.470612 1.170999 1.321083 1.368222 1.297665 1.252258 1.337107 1.198945 1.295337 1.460108 1.349583 0.757987 1.168298 1.142445 1.763403 1.867393 1.453531 1.774592 1.389181 1.424622 1.417823 1.886873 1.140481 0.406980 0.284686 0.351441 1.438912 1.463809 1.458961 1.244876 1.230624 1.188166 1.109498 1.250735 1.242378 1.404493 1.453515 1.384069 1.479675 1.243460 1.347204 1.485226 1.391736 1.242569 1.405214 1.093959 1.507321 1.315552 1.364179 1.822152 1.434390 1.466162 1.573151 1.413294 1.378434 1.267985 1.296626 1.597607 1.404724 1.541048 1.512256 1.618853 1.479989 1.551516 1.596970 1.305265 1.342056 1.712748 1.680143 1.511029 1.759990 2.020612 1.673870 1.795902 1.578651 1.733609 2.092727 2.036662 2.227496 2.069871 2.119009 1.863730 2.044490 2.880171 1.256676 2.223788 1.423959 2.725726 2.053956 1.739603 2.059706 1.970659 1.870537 1.675365 1.986087 3.078627 2.251221 2.475489 1.843822 2.223234 2.695796 2.107628 2.280851 2.385014 2.191062 2.417305 2.614720 2.560861 2.723518 2.786924 2.751266 2.834264 2.908812 3.000947 2.925124 2.867900 2.975304 3.062740 3.118862 2.909314 3.056999 3.068390 2.770248 2.930976 2.740009 2.781434 2.631988 2.732171 2.720299 2.696588 2.698162 2.693150 3.086336 2.872473 2.925179 3.103399 3.388008 3.174229 5.131603 3.357077 57.404704 57.406148 57.402133 57.403515 57.407626 57.411959 57.421407 57.390513 57.408398 57.370913 57.378534 57.394972 57.385914 57.382021 80.071944 105.843817 6.720020492194D+02 PT5821.500S 2018-03-20T07:54:59.000+01:00 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 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0.17464 -0.08400 0.85607 -0.30067 0.44460 1.14226 -0.59529 -0.70485 -0.59430 -0.36788 1.44637 1.76380 1.76860 -0.05919 1.27734 -0.93302 0.31015 -0.68385 -0.20351 1.12253 1.13541 -0.09731 0.30396 0.40805 0.30668 -0.14515 0.17180 0.04517 0.06703 0.85721 0.17988 -0.17219 -2.10646 0.14392 -0.56459 -1.40824 0.16697 1.22394 -0.53188 -0.36683 -0.24546 0.46559 0.37338 0.48530 0.12676 -2.93073 1.52557 1.07549 0.08794 -0.99334 2.25200 0.62042 -0.62094 0.69817 -0.72852 -0.05109 0.00143 0.02821 -0.11075 0.11543 -0.00739 0.01523 -0.02232 0.00379 -0.00801 0.01331 0.01097 -0.00567 0.08014 -0.04693 0.02086 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.21390 0.78380 0.94734 1.34515 1.36711 0.19210 0.53868 0.54829 0.00810 0.02396 0.02741 1.13250 0.85919 0.97163 0.86214 1.30909 1.03086 1.04187 0.43745 0.32518 0.28186 1.15915 0.83108 0.82415 0.75145 0.97448 1.09829 1.04573 0.12613 0.37235 0.26935 1.17442 0.81405 0.72869 0.61802 0.86859 0.84302 0.87792 0.11258 0.08498 0.13639 1.17438 0.81414 0.72838 0.60267 0.87034 0.83922 0.89274 0.09057 0.04791 0.14023 1.17437 0.81396 0.72243 0.64249 0.85442 0.88123 0.87281 0.07680 0.14518 0.11160 1.17436 0.81412 0.72840 0.64815 0.89229 0.88404 0.86504 0.22639 0.12304 0.16458 1.17433 0.81417 0.72390 0.65623 0.84743 0.91059 0.88628 0.10503 0.20378 0.17408 1.17447 0.81409 0.75396 0.51338 0.84382 0.80549 0.92638 0.05393 0.21016 0.13078 1.17449 0.81410 0.75680 0.51767 0.88936 0.79990 0.87810 0.16016 0.22436 0.00632 1.17457 0.81395 0.78958 0.27516 0.89323 0.77525 0.79966 0.08735 0.11410 0.08508 1.17439 0.81413 0.76580 0.30072 0.81352 0.85581 0.90388 -0.09694 0.04827 -0.07311 1.17434 0.81411 0.74806 0.55029 0.91046 0.84247 0.87414 0.12434 0.23258 0.17703 1.17436 0.81408 0.75377 0.55071 0.92234 0.81843 0.88229 0.05358 0.18286 0.18196 1.17439 0.81410 0.75637 0.51200 0.91597 0.82215 0.87622 0.00003 0.14276 0.13689 1.17440 0.81405 0.75570 0.53508 0.90980 0.83008 0.87244 -0.05076 0.19661 0.12869 1.17452 0.81403 0.74694 0.66652 0.75623 0.86482 0.90579 -0.00669 0.18798 0.12745 0.51825 0.22578 0.51812 0.23774 0.51788 0.24278 0.51218 0.22801 0.51405 0.23793 0.51602 0.26363 0.51013 0.21642 0.51361 0.24725 0.51367 0.24665 0.49734 0.19513 0.51468 0.25759 0.50359 0.18177 0.51243 0.23773 0.51197 0.23830 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Br O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.004168 -0.251772 -0.452152 -0.258672 -0.200583 -0.295275 -0.520421 -0.495817 -0.226464 -0.221274 0.192070 0.493547 -0.447809 -0.334371 -0.150877 -0.166075 -0.237587 0.255963 0.244133 0.239339 0.259809 0.248024 0.220350 0.273446 0.239143 0.239679 0.307537 0.227732 0.314642 0.249835 0.249730 0.00000 -1.09830900e+00 9.54343528e-01 9.69148156e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7916 2.4257 2.4633 4.4436 -119.1388 -107.7024 -107.0030 -1.1639 1.6345 4.9661 -7.8574 3.5790 4.2784 -1.1639 1.6345 4.9661 -273.9277 -0.1301 21.5022 -61.7253 17.1742 -9.2579 -53.3849 8.0892 5.6389 15.1374 -9905.0365 -463.3522 -643.7060 184.7068 -153.2639 255.8788 -52.4823 -233.0490 -38.4230 -1675.2141 -1649.5440 -174.0183 57.4334 -80.2684 85.0720 0 -684.3315508 4.872E-9 8.341E-6 -5.841766,2.6609118,3.1808542,-0.8653385,1.2151746,3.6921454 C01 [X(C14H14Br1N1O1)] -1.098309 0.9543435 0.9691482 @ -0.000000585 0.000007331 0.000008803 -0.000003045 0.000005762 0.000008415 -0.000000553 0.000015238 -0.000000757 -0.000009282 0.000001835 -0.000020640 -0.000027945 -0.000022476 0.000012808 0.000033146 -0.000010454 -0.000006117 0.000004202 -0.000010915 -0.000003288 0.000017479 0.000012115 -0.000013578 -0.000009732 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AuxInfo=1/0/N:10,9,15,16,13,14,7,8,5,4,17,12,6,11,1,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,14.3,17.1/rA:31BrO1NCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s4s5;s5s6;s4;s5s9;s2s3s6;s3;s12;s12;s13;s14;s1s15s16;s4;s5;s6;s7;s7;s8;s8;s9;s10;s3;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000275572 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H14BrNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.0598999999998 0 1 AuxInfo=1/0/N:10,9,15,16,13,14,7,8,5,4,17,12,6,11,1,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,14.3,17.1/rA:31BrO1NCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s4s5;s5s6;s4;s5s9;s2s3s6;s3;s12;s12;s13;s14;s1s15s16;s4;s5;s6;s7;s7;s8;s8;s9;s10;s3;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18834.inp" -scrdir="/scratch/" chk=000275572-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000275572 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 79 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000320 0.000073 0.081501 0.028448 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.888625e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1082.2354280370 199 459 199 60 60 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.0598999999998 AuxInfo=1/0/N:10,9,15,16,13,14,7,8,5,4,17,12,6,11,1,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,14.3,17.1/rA:31BrO1NCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s4s5;s5s6;s4;s5s9;s2s3s6;s3;s12;s12;s13;s14;s1s15s16;s4;s5;s6;s7;s7;s8;s8;s9;s10;s3;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.155151 0.000000 6.207941 2.345607 0.000000 9.276455 3.293348 3.367431 0.000000 10.773575 3.840042 4.828258 2.275618 0.000000 8.611466 2.468569 2.456410 1.606834 2.470739 0.000000 9.945975 3.292114 4.313260 1.559366 1.560634 2.431847 0.000000 9.730280 2.941510 3.780175 2.470284 1.580284 1.566781 2.402886 0.000000 10.590444 4.665845 4.538192 1.533022 2.338183 2.494119 2.384244 2.899609 0.000000 11.410148 4.910434 5.271636 2.335053 1.533983 2.887660 2.382299 2.499468 1.365855 0.000000 7.207033 1.268364 1.399627 2.586415 3.609737 1.533312 3.161074 2.584822 3.865432 4.330347 0.000000 4.787123 2.983465 1.422333 4.644626 6.125102 3.842038 5.472551 5.070636 5.896395 6.659437 2.545664 0.000000 4.244972 4.383123 2.431615 5.572473 7.245534 4.846273 6.613005 6.187881 6.664407 7.569763 3.777749 1.421380 0.000000 4.256155 2.900794 2.500144 5.346495 6.575104 4.583196 5.829945 5.564234 6.744708 7.368201 3.078388 1.421229 2.453830 0.000000 2.927035 5.383761 3.735387 6.879695 8.540384 6.186222 7.832795 7.476927 8.030069 8.936969 4.995928 2.461485 1.409093 2.840607 0.000000 2.930362 4.259808 3.774346 6.695748 7.978057 5.979559 7.182079 6.967520 8.095391 8.765793 4.485963 2.450755 2.819689 1.411527 2.453664 0.000000 1.965250 5.319108 4.242878 7.350855 8.847605 6.650495 8.066214 7.799008 8.650909 9.455418 5.266420 2.821875 2.429543 2.442323 1.410240 1.408909 0.000000 8.705813 3.501932 3.185434 1.100852 3.334879 2.287092 2.288617 3.460294 2.252381 3.318599 2.766742 4.283287 5.084391 5.022866 6.328661 6.276727 6.830803 0.000000 11.546767 4.446249 5.753555 3.332074 1.100065 3.463690 2.284790 2.260854 3.318020 2.250247 4.452807 6.993916 8.182363 7.302146 9.440809 8.687879 9.650647 4.350951 0.000000 8.699015 3.317750 2.534674 2.229497 3.195031 1.106267 3.372149 2.226067 2.620886 3.165693 2.173179 3.940542 4.675755 4.939531 6.070611 6.273340 6.740555 2.752610 4.199351 0.000000 9.324307 2.575399 4.093047 2.239234 2.238040 2.667253 1.103299 2.628226 3.390120 3.387919 2.849665 5.069115 6.332972 5.175275 7.447374 6.489193 7.500555 2.725839 2.721448 3.748970 0.000000 10.668567 4.255949 5.225436 2.224012 2.233083 3.446997 1.102771 3.422047 2.686886 2.687967 4.167661 6.328003 7.417313 6.658036 8.605357 7.958739 8.831073 2.687883 2.692178 4.295243 1.814705 0.000000 10.268051 3.799909 4.315369 3.268097 2.245310 2.230768 3.389004 1.102437 3.293045 2.732861 3.319539 5.618595 6.614194 6.220242 7.924524 7.597016 8.340779 4.267293 2.733761 2.394401 3.719291 4.329044 0.000000 9.410770 2.445904 3.878769 3.180267 2.213902 2.198768 2.780984 1.103636 3.892820 3.468252 2.564744 4.979113 6.227493 5.202107 7.408080 6.567217 7.539541 4.044861 2.536951 2.994659 2.561163 3.812966 1.797304 0.000000 10.878771 5.497225 4.956129 2.337032 3.409154 3.242492 3.405817 3.853840 1.093573 2.211158 4.554982 6.273919 6.835813 7.270208 8.200671 8.564808 8.964943 2.680038 4.351142 3.049889 4.392941 3.567500 4.089360 4.883944 0.000000 12.412358 5.906576 6.230281 3.405491 2.339911 3.836422 3.404081 3.256214 2.207938 1.093610 5.320693 7.638096 8.499478 8.384539 9.885111 9.785710 10.450969 4.350269 2.681412 3.943206 4.391464 3.568712 3.173686 4.207952 2.698801 0.000000 6.676744 3.218951 1.022956 3.340233 4.958927 2.505902 4.566626 3.951681 4.240636 5.104634 2.060408 2.078728 2.541907 3.380947 3.948423 4.529433 4.743796 3.135574 5.964971 2.162556 4.584694 5.433258 4.321007 4.300193 4.457893 5.988076 0.000000 5.092164 4.899786 2.649079 5.486015 7.252809 4.807011 6.716177 6.222589 6.373211 7.358264 4.045808 2.189228 1.097413 3.451480 2.165385 3.917068 3.420710 4.997039 8.252089 4.409237 6.614405 7.497936 6.537385 6.442936 6.386061 8.218884 2.310151 0.000000 5.111618 2.183236 2.744704 5.058565 6.000837 4.310605 5.262011 5.057284 6.509279 6.973521 2.786583 2.175863 3.440575 1.091122 3.931696 2.181480 3.435938 4.873577 6.614621 4.879466 4.471992 6.092753 5.797545 4.537605 7.175610 7.994631 3.749482 4.351454 0.000000 3.032523 6.419009 4.606312 7.671047 9.416554 7.015243 8.728437 8.354916 8.722974 9.696044 5.934568 3.451755 2.175534 3.934074 1.093467 3.445818 2.181929 7.075122 10.354262 6.778229 8.414475 9.475916 8.739296 8.359826 8.780079 10.609674 4.635792 2.491669 5.025160 0.000000 3.033160 4.693053 4.665363 7.380781 8.501589 6.693926 7.676471 7.538066 8.833343 9.419145 5.165793 3.440410 3.913474 2.171084 3.444216 1.093786 2.177691 6.996261 9.115467 7.101605 6.869220 8.418676 8.211568 7.007963 9.379971 10.449287 5.500433 5.010847 2.509924 4.349468 0.000000 C14H14BrNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.0598999999998 AuxInfo=1/0/N:10,9,15,16,13,14,7,8,5,4,17,12,6,11,1,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,14.3,17.1/rA:31BrO1NCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;s4s5;s5s6;s4;s5s9;s2s3s6;s3;s12;s12;s13;s14;s1s15s16;s4;s5;s6;s7;s7;s8;s8;s9;s10;s3;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6982917 0.1036116 0.1008450 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= 8385 NPrTT= 42289 LenC2= 7553 LenP2D= 24967. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 199 RedAO= T EigKep= 7.04D-04 NBF= 199 NBsUse= 199 1.00D-06 EigRej= -1.00D+00 NBFU= 199 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= 195 195 195 195 195 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -684.025407399724 -683.928254156146 0.097153243578 -684.203849293772 -0.275595137626 -684.250954406074 -0.047105112302 -684.329096995927 -0.078142589853 -684.331201207046 -0.002104211119 -684.331491335631 -0.000290128585 -684.331577931560 -0.000086595929 -684.331582089338 -0.000004157778 -684.331582414505 -0.000000325166 -684.331582470632 -0.000000056127 -684.331582477663 -0.000000007031 -684.331582478704 -0.000000001041 -684.331582478851 -0.000000000147 -684.331582478853 -0.000000000003 -684.331582478849 0.000000000004 -684.331582479 16 6.720019833659e+02 -3.750838887401e+03 1.312269893519e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=202154981. IVT= 140131 IEndB= 140131 NGot= 402653184 MDV= 204498104 LenX= 204498104 LenY= 204458062 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= 19900 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652671 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=202024245. 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= 19900 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 95 vectors produced by pass 0 Test12= 8.69D-15 1.04D-09 XBig12= 4.93D+02 1.56D+01. AX will form 95 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.69D-15 1.04D-09 XBig12= 9.55D+01 2.05D+00. 93 vectors produced by pass 2 Test12= 8.69D-15 1.04D-09 XBig12= 7.46D-01 1.97D-01. 93 vectors produced by pass 3 Test12= 8.69D-15 1.04D-09 XBig12= 1.18D-03 5.70D-03. 72 vectors produced by pass 4 Test12= 8.69D-15 1.04D-09 XBig12= 1.50D-07 4.53D-05. 7 vectors produced by pass 5 Test12= 8.69D-15 1.04D-09 XBig12= 1.36D-11 3.69D-07. 1 vectors produced by pass 6 Test12= 8.69D-15 1.04D-09 XBig12= 2.38D-15 5.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 454 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.015 2.140 149.633 8.833 -2.184 96.744 445.242 18.588 322.973 27.033 -5.832 159.192 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1878.900S 2018-03-20T08:02:58.000+01:00 -18.74793 -14.05518 -10.01433 -9.96932 -9.96341 -9.92852 -9.92801 -9.92571 -9.92397 -9.92079 -9.91507 -9.90994 -9.90336 -9.90279 -9.89897 -9.89272 -0.96124 -0.87536 -0.80962 -0.79958 -0.74937 -0.70085 -0.69630 -0.67270 -0.65475 -0.63369 -0.59246 -0.57684 -0.54048 -0.52324 -0.50867 -0.49835 -0.47038 -0.46672 -0.44684 -0.43595 -0.42869 -0.41705 -0.40441 -0.39299 -0.39036 -0.37008 -0.35818 -0.34866 -0.34261 -0.33500 -0.32574 -0.32100 -0.31308 -0.31005 -0.30411 -0.29732 -0.28908 -0.27863 -0.25466 -0.25416 -0.24355 -0.21935 -0.20946 -0.20246 -0.06517 -0.05444 -0.04669 -0.03147 -0.01495 0.03541 0.04567 0.05303 0.05882 0.08802 0.09062 0.09588 0.10306 0.10388 0.11536 0.11788 0.12560 0.12807 0.13236 0.14139 0.14898 0.15771 0.16458 0.16730 0.17216 0.17866 0.19220 0.20240 0.20589 0.21034 0.21368 0.22340 0.23215 0.24847 0.26709 0.26905 0.27648 0.27951 0.29069 0.29341 0.29987 0.30615 0.30845 0.31893 0.32276 0.33194 0.33690 0.34276 0.34582 0.35047 0.35245 0.35707 0.36504 0.37724 0.38451 0.39627 0.39992 0.40504 0.40815 0.41564 0.41817 0.41905 0.42379 0.43213 0.43926 0.44542 0.45232 0.46189 0.46880 0.47677 0.49765 0.50588 0.51786 0.53099 0.54293 0.54880 0.56668 0.58840 0.59920 0.60741 0.61480 0.63800 0.65222 0.65591 0.66140 0.69462 0.72239 0.74260 0.77239 0.79849 0.81949 0.85275 0.88600 0.89974 0.91203 0.91479 0.93904 0.95677 0.96797 0.97178 1.01383 1.02070 1.02458 1.04681 1.06182 1.09408 1.13343 1.15297 1.16449 1.17984 1.20172 1.21259 1.23025 1.26296 1.29610 1.33760 1.35089 1.35961 1.42963 1.46415 1.49948 1.73752 7.47016 22.27572 22.39529 22.49059 22.51612 22.55541 22.56728 22.59954 22.61127 22.63735 22.65829 22.67294 22.68031 22.69921 22.75832 31.49493 41.56381 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Br O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.004167 -0.251700 -0.452009 -0.258718 -0.200540 -0.295117 -0.520383 -0.496044 -0.226607 -0.221167 0.191940 0.493222 -0.447635 -0.334382 -0.150888 -0.165973 -0.237605 0.256002 0.244151 0.239309 0.259804 0.248016 0.220383 0.273515 0.239167 0.239626 0.307531 0.227661 0.314708 0.249864 0.249703 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 Br O N C C C C C C C C C C C C C C 0.004167 -0.251700 -0.144477 -0.002716 0.043611 -0.055808 -0.012562 -0.002146 0.012560 0.018459 0.191940 0.493222 -0.219975 -0.019674 0.098976 0.083730 -0.237605 0.00000 -1.10572329e+00 1.32423243e+00 -2.83089637e-01 2.92015122e+02 2.14002262e+00 1.49632745e+02 8.83312867e+00 -2.18351128e+00 9.67439638e+01 -13.5873 -0.0007 -0.0005 -0.0003 5.6913 10.7310 18.0206 36.7632 61.0640 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0015 36.6066 61.0608 65.5089 122.2230 131.9129 165.3273 207.2080 238.0662 303.0090 330.1681 340.2761 365.9861 373.0466 410.9982 473.8515 484.0788 513.7562 605.2466 621.2270 640.2222 652.4867 680.6589 706.9908 713.2078 734.1144 772.6812 785.1075 817.1079 818.2294 851.2159 858.8825 874.0012 900.8235 904.9559 916.6002 931.1423 943.0986 950.6687 984.9400 989.1364 989.7510 1000.5756 1019.0811 1035.0003 1062.2181 1090.0554 1108.7976 1116.6098 1135.4002 1148.4689 1162.6011 1178.9641 1186.5243 1226.9588 1249.5298 1261.0726 1264.8217 1270.0869 1283.9091 1293.0607 1325.6617 1334.8465 1362.8060 1396.7485 1457.1385 1470.8899 1473.6674 1495.1690 1578.0047 1588.0978 1602.5724 1616.8753 3006.3431 3023.0400 3025.6163 3078.3630 3088.6348 3092.5417 3103.2675 3119.5772 3152.4262 3165.0882 3172.5345 3185.6727 3196.9841 3524.0218 5.2844 4.8852 5.1686 6.2294 6.0389 5.0195 7.7982 5.8143 5.2199 6.4614 4.9515 3.2810 7.0606 2.9659 3.0039 1.8662 2.9976 2.6837 6.1567 6.5284 1.2598 3.3151 3.6124 3.1113 2.6482 2.7847 5.3092 4.3107 1.6016 2.9962 1.4077 2.7351 3.6355 2.8607 2.4784 1.7217 1.6142 1.3627 2.8956 2.0896 3.8319 1.3870 1.9643 1.7545 1.8985 2.4572 1.2499 1.2028 1.3437 1.2402 1.5384 2.1739 1.3176 1.1103 1.3681 1.6073 1.9887 1.3499 1.6937 1.3755 1.3680 1.7175 1.7109 3.6613 4.5120 1.0868 1.1703 2.2106 2.1982 5.6990 6.6289 5.9636 4.3816 1.0841 1.0600 1.0599 1.0888 1.0925 1.1053 1.1077 1.0902 1.0872 1.0912 1.0949 1.1097 1.0952 1.0761 0.0004 0.0039 0.0114 0.0158 0.0532 0.0515 0.1256 0.1471 0.1743 0.3495 0.3180 0.2238 0.5572 0.2432 0.2990 0.2469 0.4139 0.4173 1.3288 1.4844 0.3042 0.8316 0.9861 0.9163 0.7937 0.8842 1.8676 1.5655 0.6300 1.1819 0.6010 1.1887 1.6362 1.3677 1.1959 0.8523 0.8246 0.7141 1.5419 1.1944 2.2089 0.8005 1.1587 1.0735 1.1982 1.6335 0.8750 0.8713 0.9871 0.9420 1.1955 1.7312 1.0791 0.9210 1.2134 1.4785 1.8634 1.2724 1.6097 1.3359 1.3477 1.7783 1.7961 4.0064 5.1863 1.3596 1.4918 2.8285 2.8954 8.3611 9.8502 9.0238 6.7489 5.7729 5.7077 5.7168 6.0791 6.1406 6.2283 6.2848 6.2512 6.3658 6.4404 6.4928 6.6350 6.5950 7.8740 0.5034 0.1286 0.1208 2.1518 4.0609 2.8809 0.8247 0.9688 3.0956 1.0581 5.0534 6.5853 18.3065 2.4209 0.0559 2.8713 3.1824 39.0607 4.1002 0.4643 37.2242 22.5116 11.2815 2.6109 17.7473 48.8100 1.4100 2.7080 23.4323 25.1969 54.9729 8.6405 8.5481 11.9249 13.8786 10.4366 0.4024 1.3592 1.3616 19.0260 34.1033 5.6890 2.3158 6.6111 10.8723 38.9590 6.0113 5.4590 15.6139 19.0734 6.8332 117.1174 4.5483 4.7266 3.7444 5.7298 36.2453 2.8503 6.2939 0.5311 24.5198 15.8029 20.9919 178.1115 21.2824 10.8121 39.1830 110.7857 548.8098 3.5073 47.5449 14.5574 66.6267 25.3459 47.0585 8.8363 55.1469 16.0702 19.0928 20.5981 15.4059 7.1304 3.6995 3.7716 26.1880 10.5546 11.1619 35 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 0.02 0.07 0.00 -0.07 -0.23 -0.02 -0.04 -0.10 0.12 0.07 -0.06 0.02 0.01 0.19 -0.01 -0.05 -0.10 0.13 0.10 0.11 -0.08 -0.08 0.07 0.10 0.07 -0.01 0.04 0.03 0.14 -0.01 -0.06 -0.15 -0.02 -0.03 -0.08 -0.04 -0.01 0.04 0.00 -0.04 -0.16 -0.04 0.01 0.08 -0.01 -0.02 -0.12 -0.02 0.00 0.00 0.19 0.13 -0.15 -0.01 0.01 0.32 -0.04 -0.09 -0.18 0.12 0.09 0.11 0.22 0.18 0.16 -0.17 -0.15 0.08 -0.11 -0.10 0.10 0.13 0.08 -0.08 0.01 0.01 0.21 -0.03 -0.04 -0.04 -0.05 0.00 0.11 0.01 -0.06 -0.25 -0.05 0.02 0.17 0.01 -0.03 -0.18 -0.02 0.00 0.09 -0.01 0.04 -0.03 0.01 0.02 -0.15 0.04 -0.09 0.07 0.01 0.01 -0.01 0.00 0.05 0.03 0.04 -0.11 -0.04 -0.02 0.10 -0.03 0.03 -0.06 0.19 0.01 0.00 0.14 0.00 0.04 -0.06 0.01 0.01 -0.15 0.03 -0.02 -0.28 -0.02 0.03 0.01 0.02 -0.02 -0.23 -0.02 0.02 0.06 0.00 0.00 -0.04 0.06 -0.16 0.09 0.00 0.02 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