Gaussian 09 GINC-KIMIK2067 CBGUSER 000295920 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 350.0827999999998 0 1 AuxInfo=1/0/N:22,21,20,19,18,17,16,13,11,9,12,10,8,15,14,1,7,5,6,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.2,20.1/rA:38BrOOO1NN2N2C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;s8;s5;s7s9;s1s10;s10;s2s6s7;s3s4s9;s12;s13;s16s17;s2;s3;s19;s20;s5;s11;s13;s16;s17;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29015.inp" -scrdir="/scratch/" chk=000295920.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 000295920 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 79 16 16 16 14 14 14 12 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 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 5 5 5 6 6 7 7 8 9 9 10 10 11 12 13 13 16 16 17 17 18 19 19 19 20 20 20 21 21 21 22 22 22 12 14 19 15 20 15 8 10 23 8 14 11 14 9 11 15 12 13 24 16 17 25 18 26 18 27 28 21 29 30 22 31 32 33 34 35 36 37 38 1.8955 1.3392 1.4884 1.3722 1.4745 1.2231 1.3767 1.4341 1.0529 1.3857 1.3669 1.3419 1.395 1.437 1.4189 1.4517 1.4095 1.4019 1.1045 1.3908 1.3984 1.0912 1.4009 1.091 1.3984 1.0906 1.0893 1.5111 1.1036 1.1025 1.5123 1.1036 1.1036 1.0967 1.0999 1.1003 1.0968 1.0991 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 14 15 8 8 10 8 11 5 5 6 8 8 11 5 5 12 7 7 9 1 1 10 10 10 17 2 2 6 3 3 4 12 12 18 13 13 18 16 16 17 2 2 2 21 21 29 3 3 3 22 22 31 19 19 19 33 33 34 20 20 20 36 36 37 2 3 5 5 5 6 7 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 19 20 10 23 23 14 14 6 9 9 11 15 15 12 13 13 9 24 24 10 16 16 17 25 25 6 7 7 4 9 9 18 26 26 18 27 27 17 28 28 21 29 30 29 30 30 22 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 117.3859 116.3921 124.6239 117.5941 117.7733 116.9205 115.3939 119.1114 120.9087 119.9753 117.6401 121.4487 120.9109 116.2036 124.0108 119.7548 123.4306 116.8138 119.7556 116.2063 122.6927 121.099 119.0147 120.2605 120.7216 120.1643 113.2103 126.6247 120.6904 111.9418 127.3676 118.9035 120.6161 120.4796 120.8726 119.3588 119.7683 120.3499 119.609 120.0409 101.9232 107.9147 107.7287 114.0006 114.024 110.5386 103.5422 107.5542 107.517 113.8325 113.8193 109.9984 111.2412 111.6074 111.5071 108.0165 107.9194 106.3219 111.1713 111.4859 111.5151 107.8997 107.9124 106.6435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 14 14 14 20 20 15 15 15 10 10 23 23 8 8 23 23 14 14 8 8 14 14 11 11 5 5 6 6 8 8 15 15 8 8 11 11 5 5 13 13 5 5 12 12 1 1 10 10 10 10 25 25 12 12 26 26 13 13 27 27 2 2 2 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 14 14 19 19 19 15 15 20 20 20 8 8 8 8 10 10 10 10 8 8 14 14 11 11 14 14 9 9 9 9 11 11 11 11 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 6 7 21 29 30 4 9 22 31 32 6 9 6 9 12 13 12 13 5 9 2 7 9 24 2 6 11 15 11 15 7 24 7 24 3 4 3 4 1 16 1 16 17 25 17 25 18 26 18 26 18 27 18 27 17 28 17 28 16 28 16 28 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 -1.5916 178.6784 -178.36 -58.018 61.352 0.1551 179.991 -179.8311 -59.0265 59.3969 -1.5565 179.2295 179.5409 0.3269 137.2117 -44.8207 -43.8875 134.0801 -177.7833 1.4382 179.0027 -1.3065 0.1206 -179.9148 -179.774 0.5168 178.3088 -1.4922 -0.8984 179.3005 0.0875 -179.876 179.8896 -0.0739 179.4152 -0.7624 -0.3793 179.443 -3.3323 177.1743 178.6082 -0.8852 -177.383 3.267 0.5165 -178.8334 -178.8727 0.7939 0.5872 -179.7463 0.1262 179.9236 179.4731 -0.7295 0.0649 179.9083 -179.6021 0.2413 -0.4234 179.7339 179.78 -0.0627 179.7923 -59.4859 59.263 63.8062 -175.472 -56.7231 -64.4313 56.2905 175.0394 -179.7331 -59.2912 59.789 63.8087 -175.7495 -56.6692 -63.3258 57.1161 176.1963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 228 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 38 38 38 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= 13366 NPrTT= 68023 LenC2= 11425 LenP2D= 35742. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 253 RedAO= T EigKep= 7.33D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00364 0.00520 0.00603 0.00615 0.00705 0.01281 0.01498 0.01622 0.01749 0.01804 0.01863 0.01937 0.02021 0.02031 0.02055 0.02058 0.02090 0.02098 0.02103 0.02117 0.02128 0.02143 0.02154 0.02333 0.02652 0.04596 0.05427 0.05457 0.05553 0.05614 0.05689 0.05711 0.05845 0.05846 0.06156 0.10936 0.11155 0.13392 0.13482 0.15491 0.15832 0.15998 0.16000 0.16000 0.16000 0.16002 0.16003 0.16012 0.16022 0.16100 0.16139 0.18466 0.21834 0.21895 0.21982 0.22457 0.22657 0.23471 0.23753 0.24199 0.24817 0.24967 0.25001 0.25002 0.25030 0.25096 0.25551 0.27463 0.30975 0.31203 0.32490 0.33219 0.33268 0.33287 0.33290 0.33395 0.33641 0.33665 0.33757 0.33789 0.34011 0.34040 0.34454 0.34682 0.34762 0.34885 0.34924 0.35208 0.36451 0.38865 0.39643 0.41267 0.41491 0.43269 0.44167 0.44787 0.45551 0.45853 0.46337 0.46964 0.48725 0.50069 0.50588 0.54312 0.55865 0.61498 0.81224 0.88123 RFO step: Lambda=-2.67120248D-07. 1 2 3 0.00151740 0.00000138 0.00000000 0.00000088 0.00000029 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 3.71814 2.59311 2.82029 2.62373 2.83086 2.40370 2.60543 2.67492 1.97179 2.59304 2.56185 2.56411 2.59368 2.74305 2.68289 2.77522 2.70114 2.69497 2.06614 2.65795 2.66090 2.05939 2.66981 2.06680 2.66798 2.07016 2.06833 2.88121 2.08989 2.08997 2.88062 2.08765 2.08766 2.08876 2.08443 2.08442 2.08846 2.08485 2.08486 2.05691 2.02641 2.27619 1.96330 2.04369 2.06031 1.99073 2.10397 2.09624 2.08298 2.03257 2.13141 2.11921 2.07842 2.16268 2.04208 2.17294 2.03140 2.07884 2.10367 2.04994 2.12957 2.11218 2.04812 2.12288 2.07117 1.98516 2.22685 2.13061 1.98040 2.17218 2.09255 2.08660 2.10404 2.11044 2.07805 2.09469 2.07954 2.09058 2.11306 1.85245 1.89486 1.89415 1.96339 1.96303 1.89354 1.86059 1.88745 1.88768 1.96800 1.96809 1.88884 1.91521 1.93480 1.93506 1.89333 1.89341 1.89098 1.91275 1.93769 1.93760 1.89047 1.89045 1.89363 -0.00023 -3.14050 -3.14084 -1.02631 1.02862 -0.00068 -3.14094 3.14111 -1.02150 1.02029 0.00331 -3.13805 -3.14125 0.00058 3.13683 -0.00324 -0.00168 3.14143 -3.13947 0.00190 -3.14032 -0.00025 0.00062 -3.14059 3.13910 -0.00103 3.13917 -0.00271 -0.00219 3.13911 0.00091 -3.14108 -3.14040 0.00080 -3.14057 0.00239 0.00072 -3.13950 0.00109 -3.13974 3.14126 0.00043 3.13986 -0.00049 -0.00024 -3.14060 -3.14114 0.00057 -0.00029 3.14142 -0.00008 -3.14135 3.14022 -0.00105 -0.00005 3.14131 3.14142 -0.00041 0.00023 -3.14112 3.14150 0.00014 -3.13955 -1.04859 1.05242 1.07379 -3.11844 -1.01743 -1.07077 1.02019 3.12120 3.14040 -1.05515 1.05285 1.07184 -3.12371 -1.01571 -1.07389 1.01375 3.12174 0.00000 -0.00002 0.00005 0.00010 -0.00003 -0.00010 -0.00004 0.00006 -0.00004 0.00001 -0.00001 -0.00002 0.00003 -0.00005 0.00002 -0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00005 -0.00007 0.00002 0.00000 -0.00006 0.00006 -0.00003 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00001 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-0.00328 0.00035 -0.00123 0.00029 0.00030 0.00035 0.00056 0.00095 0.00067 0.00106 -0.00179 -0.00253 -0.00190 -0.00265 -0.00065 -0.00103 -0.00094 0.00086 0.00017 -0.00032 0.00132 -0.00041 0.00044 0.00037 0.00082 0.00075 -0.00040 0.00011 -0.00032 0.00019 0.00015 -0.00147 0.00007 -0.00155 -0.00034 -0.00007 0.00035 0.00062 0.00000 -0.00044 -0.00072 -0.00117 0.00019 0.00010 -0.00007 -0.00016 0.00029 0.00011 0.00076 0.00057 -0.00039 -0.00002 -0.00030 0.00008 0.00028 -0.00009 0.00047 0.00009 -0.00067 -0.00068 -0.00062 -0.00036 -0.00036 -0.00030 -0.00053 -0.00054 -0.00047 0.00023 0.00022 0.00021 0.00012 0.00012 0.00010 0.00025 0.00025 0.00023 3.71806 2.59306 2.82060 2.62411 2.83077 2.40357 2.60541 2.67509 1.97170 2.59308 2.56185 2.56404 2.59378 2.74298 2.68294 2.77512 2.70103 2.69490 2.06614 2.65798 2.66092 2.05940 2.66980 2.06681 2.66799 2.07016 2.06833 2.88116 2.08990 2.08991 2.88069 2.08767 2.08767 2.08878 2.08442 2.08442 2.08847 2.08484 2.08485 2.05690 2.02625 2.27627 1.96316 2.04375 2.06031 1.99077 2.10408 2.09609 2.08302 2.03255 2.13130 2.11934 2.07833 2.16271 2.04215 2.17294 2.03144 2.07880 2.10359 2.05006 2.12954 2.11219 2.04813 2.12286 2.07129 1.98510 2.22679 2.13046 1.98029 2.17243 2.09253 2.08664 2.10401 2.11038 2.07808 2.09472 2.07958 2.09050 2.11310 1.85240 1.89467 1.89416 1.96328 1.96331 1.89358 1.86065 1.88754 1.88771 1.96793 1.96800 1.88883 1.91521 1.93482 1.93508 1.89332 1.89335 1.89100 1.91276 1.93764 1.93759 1.89048 1.89047 1.89364 0.00117 -3.14066 3.13938 -1.02953 1.02534 -0.00033 3.14102 3.14140 -1.02121 1.02064 0.00387 -3.13711 -3.14057 0.00163 3.13504 -0.00577 -0.00359 3.13878 -3.14011 0.00087 -3.14126 0.00061 0.00080 -3.14091 3.14042 -0.00144 3.13962 -0.00234 -0.00137 3.13986 0.00051 -3.14097 -3.14072 0.00099 -3.14042 0.00092 0.00079 -3.14105 0.00074 -3.13982 -3.14157 0.00105 3.13986 -0.00094 -0.00097 3.14142 -3.14095 0.00066 -0.00036 3.14125 0.00021 -3.14124 3.14097 -0.00047 -0.00044 3.14129 3.14113 -0.00033 0.00052 -3.14121 -3.14122 0.00023 -3.14022 -1.04927 1.05180 1.07343 -3.11880 -1.01773 -1.07130 1.01965 3.12072 3.14063 -1.05492 1.05305 1.07196 -3.12359 -1.01561 -1.07364 1.01399 3.12197 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000023 0.008414 0.001518 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.181038e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 5 5 5 6 6 7 7 8 9 9 10 10 11 12 13 13 16 16 17 17 18 19 19 19 20 20 20 21 21 21 22 22 22 12 14 19 15 20 15 8 10 23 8 14 11 14 9 11 15 12 13 24 16 17 25 18 26 18 27 28 21 29 30 22 31 32 33 34 35 36 37 38 1.9676 1.3722 1.4924 1.3884 1.498 1.272 1.3787 1.4155 1.0434 1.3722 1.3557 1.3569 1.3725 1.4516 1.4197 1.4686 1.4294 1.4261 1.0934 1.4065 1.4081 1.0898 1.4128 1.0937 1.4118 1.0955 1.0945 1.5247 1.1059 1.106 1.5244 1.1047 1.1047 1.1053 1.103 1.103 1.1052 1.1033 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 14 15 8 8 10 8 11 5 5 6 8 8 11 5 5 12 7 7 9 1 1 10 10 10 17 2 2 6 3 3 4 12 12 18 13 13 18 16 16 17 2 2 2 21 21 29 3 3 3 22 22 31 19 19 19 33 33 34 20 20 20 36 36 37 2 3 5 5 5 6 7 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 19 20 10 23 23 14 14 6 9 9 11 15 15 12 13 13 9 24 24 10 16 16 17 25 25 6 7 7 4 9 9 18 26 26 18 27 27 17 28 28 21 29 30 29 30 30 22 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 117.8524 116.1049 130.4163 112.4888 117.0947 118.0469 114.0602 120.5489 120.1055 119.3457 116.4576 122.1208 121.4216 119.0847 123.9124 117.0028 124.5003 116.3907 119.109 120.5316 117.4532 122.0152 121.0193 117.3489 121.6318 118.6693 113.7414 127.5892 122.075 113.4684 124.4566 119.8941 119.5531 120.5528 120.9195 119.0635 120.0169 119.1491 119.7813 121.0696 106.1373 108.5675 108.5268 112.4938 112.4733 108.4919 106.6042 108.1429 108.1563 112.7578 112.7631 108.2228 109.7334 110.8558 110.8706 108.48 108.4843 108.3452 109.5926 111.0212 111.0161 108.316 108.3146 108.4969 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 14 14 14 20 20 15 15 15 10 10 23 23 8 8 23 23 14 14 8 8 14 14 11 11 5 5 6 6 8 8 15 15 8 8 11 11 5 5 13 13 5 5 12 12 1 1 10 10 10 10 25 25 12 12 26 26 13 13 27 27 2 2 2 29 29 29 30 30 30 3 3 3 31 31 31 32 32 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 14 14 19 19 19 15 15 20 20 20 8 8 8 8 10 10 10 10 8 8 14 14 11 11 14 14 9 9 9 9 11 11 11 11 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 6 7 21 29 30 4 9 22 31 32 6 9 6 9 12 13 12 13 5 9 2 7 9 24 2 6 11 15 11 15 7 24 7 24 3 4 3 4 1 16 1 16 17 25 17 25 18 26 18 26 18 27 18 27 17 28 17 28 16 28 16 28 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 -0.013 -179.9375 180.0429 -58.8033 58.9355 -0.0389 180.0373 179.9722 -58.5277 58.4584 0.1896 -179.7971 -179.9802 0.033 179.7272 -0.1857 -0.0965 179.9906 -179.8781 0.1087 -179.9269 -0.0141 0.0357 -179.9424 179.8572 -0.0592 179.8612 -0.1552 -0.1257 179.8579 0.052 -179.9704 -179.9317 0.0459 -179.9413 0.137 0.0414 -179.8803 0.0622 -179.8941 -180.0189 0.0248 179.9006 -0.0283 -0.0139 180.0571 -179.9743 0.0325 -0.0167 179.99 -0.0048 -179.9859 179.9211 -0.06 -0.0029 179.9836 179.9903 -0.0233 0.0135 -179.9728 -180.0056 0.0082 -179.8831 -60.08 60.2991 61.5235 -178.6734 -58.2943 -61.3507 58.4525 178.8315 179.9316 -60.4555 60.3237 61.4119 -178.9752 -58.196 -61.5293 58.0836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.0827999999998 AuxInfo=1/0/N:22,21,20,19,18,17,16,13,11,9,12,10,8,15,14,1,7,5,6,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.2,20.1/rA:38BrOOO1NN2N2C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;s8;s5;s7s9;s1s10;s10;s2s6s7;s3s4s9;s12;s13;s16s17;s2;s3;s19;s20;s5;s11;s13;s16;s17;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.040186 0.000000 5.840495 6.124728 0.000000 3.921197 6.351738 2.256548 0.000000 2.910703 4.724766 4.258244 2.736298 0.000000 4.862410 2.345565 4.782455 4.334417 2.381497 0.000000 6.616780 2.282966 4.033872 4.820015 4.205384 2.467688 0.000000 4.028117 3.583579 3.689192 2.954723 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.21310 0.79362 1.19615 1.26857 1.21144 0.37129 0.44093 0.40628 0.01969 0.02025 0.01771 1.13235 0.85928 0.95582 0.87193 1.02671 1.14945 1.26382 0.16724 0.30487 0.44260 1.13234 0.85931 0.94681 0.89363 1.00746 1.17141 1.26328 0.16352 0.37175 0.46759 1.13240 0.85928 0.96325 0.86028 1.28120 1.09099 1.05050 0.43651 0.21574 0.39308 1.15910 0.83111 0.81653 0.77441 0.96884 0.99406 1.16024 0.14949 0.17985 0.46946 1.15964 0.83041 0.87374 0.74161 1.13645 0.89870 0.92497 0.30667 -0.06734 0.33927 1.15977 0.83028 0.89028 0.74479 0.92669 1.11796 0.88059 -0.05901 0.21692 0.29759 1.17441 0.81396 0.77360 0.28760 0.92048 0.85093 0.77178 0.06672 -0.02526 0.17419 1.17413 0.81398 0.73877 0.45158 0.88866 0.90918 0.88210 -0.06780 -0.06066 0.27168 1.17434 0.81403 0.76311 0.28741 0.82044 0.89571 0.87053 -0.06793 -0.12630 -0.02926 1.17445 0.81396 0.76955 0.54957 0.97378 0.88644 0.71035 0.14399 0.14177 0.19374 1.17441 0.81387 0.73886 0.74378 0.89618 0.86104 0.82070 0.13302 0.14185 0.14577 1.17436 0.81402 0.75800 0.51096 0.91979 0.88254 0.82595 0.02230 0.18840 0.21082 1.17441 0.81423 0.79085 0.25870 0.88242 0.84320 0.79033 0.11442 0.14444 0.18905 1.17447 0.81378 0.80179 0.18013 0.83511 0.91208 0.76038 0.03685 0.07751 0.15770 1.17436 0.81407 0.75562 0.50691 0.90051 0.88363 0.84756 -0.02001 0.17061 0.15937 1.17438 0.81412 0.75521 0.51627 0.92163 0.86464 0.83771 0.04535 0.11944 0.17899 1.17438 0.81415 0.75574 0.51947 0.93786 0.85703 0.82745 0.15856 0.07386 0.12497 1.17445 0.81415 0.75542 0.60009 0.64925 0.94852 0.97986 0.04222 0.06402 0.20054 1.17443 0.81418 0.75296 0.59471 0.80146 0.80306 0.97951 0.02827 0.07472 0.20079 1.17419 0.81432 0.72620 0.68301 0.92789 0.86696 0.93904 0.20379 0.12175 0.23212 1.17419 0.81434 0.72692 0.67641 0.87856 0.91703 0.93784 0.13404 0.19716 0.22683 0.45488 0.16022 0.50688 0.21397 0.51224 0.22059 0.51375 0.23596 0.51753 0.24757 0.51733 0.24369 0.51237 0.25302 0.51453 0.26497 0.51368 0.25756 0.51363 0.25693 0.51097 0.27898 0.50943 0.25447 0.50906 0.25269 0.51080 0.27488 0.51015 0.25638 0.51028 0.25694 1.6503 1.0686 1.0585 2.2329 -106.1268 -145.1901 -136.9027 -12.2895 2.4023 -2.6427 23.2798 -15.7836 -7.4962 -12.2895 2.4023 -2.6427 -54.0997 -83.3414 62.4969 44.3432 13.2001 29.2062 -10.8764 -37.2733 16.3904 -0.1170 -5755.6112 -4867.7831 -548.9432 -32.0540 11.9492 -118.1518 89.6034 -37.2656 125.0407 -1743.3194 -1210.5226 -875.9845 13.6148 -47.0116 -15.2817 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.0827999999998 AuxInfo=1/0/N:22,21,20,19,18,17,16,13,11,9,12,10,8,15,14,1,7,5,6,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.2,20.1/rA:38BrOOO1NN2N2C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;s8;s5;s7s9;s1s10;s10;s2s6s7;s3s4s9;s12;s13;s16s17;s2;s3;s19;s20;s5;s11;s13;s16;s17;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.860440 0.000000 5.855350 6.215871 0.000000 3.530493 6.391524 2.328365 0.000000 3.150437 4.735066 4.299493 2.707851 0.000000 5.518834 2.346439 4.824356 4.332119 2.388922 0.000000 7.263665 2.298546 4.116579 4.877559 4.219512 2.447790 0.000000 4.472765 3.592157 3.750636 2.965550 1.378735 1.372176 2.840778 0.000000 5.076849 4.093471 2.389243 2.426611 2.452676 2.437653 2.457425 1.451557 0.000000 2.961732 5.203327 5.704083 3.931242 1.415508 2.995708 5.249173 2.536764 3.820063 0.000000 6.490797 3.516629 2.762354 3.699276 3.711397 2.757587 1.356867 2.441098 1.419723 4.975697 0.000000 1.967553 6.631864 6.397419 4.288657 2.452316 4.412234 6.587183 3.782853 4.878848 1.429381 6.163601 0.000000 4.272939 4.675864 6.711746 5.200178 2.507989 2.901005 5.347041 3.107941 4.550231 1.426116 5.434118 2.434749 0.000000 6.759342 1.372214 4.894699 5.033693 3.609544 1.355675 1.372516 2.338816 2.721855 4.348512 2.289849 5.759008 4.179733 0.000000 4.636077 5.561380 1.388419 1.271981 2.924422 3.793596 3.788033 2.555516 1.468582 4.321364 2.519183 5.023585 5.374155 4.190181 0.000000 2.898494 7.440806 7.802595 5.684752 3.755067 5.398699 7.721798 5.005881 6.206990 2.480547 7.434010 1.406526 2.823628 6.751334 6.426257 0.000000 4.768257 5.761064 8.059944 6.397052 3.784655 4.247167 6.691517 4.511786 5.948215 2.467017 6.837988 2.801527 1.408089 5.461709 6.700673 2.435651 0.000000 4.234683 7.072567 8.549789 6.613887 4.282946 5.338563 7.773861 5.308353 6.667145 2.868472 7.732387 2.440308 2.453360 6.632603 7.161987 1.412802 1.411833 0.000000 7.854237 1.492434 7.294579 7.053889 4.915720 2.722971 3.675661 4.094525 4.995022 4.964900 4.744039 6.334271 4.064128 2.454365 6.434027 6.885219 4.872107 6.263040 0.000000 6.068435 7.702631 1.498025 2.736130 5.261181 6.190013 5.613304 5.001634 3.765397 6.594394 4.260109 7.023604 7.759610 6.368918 2.449929 8.416062 9.037507 9.340029 8.740558 0.000000 9.355739 2.411820 8.596332 8.531154 6.440359 4.216599 4.697792 5.587296 6.379476 6.439004 5.925478 7.776213 5.427741 3.702785 7.840121 8.214070 6.032892 7.444627 1.524673 10.071442 0.000000 7.592453 8.414171 2.423391 4.226512 6.626146 7.226181 6.175370 6.172986 4.802343 7.999182 4.898274 8.511757 9.089729 7.159851 3.715607 9.910671 10.409851 10.791041 9.602587 1.524358 10.823742 0.000000 2.569030 5.589559 3.793333 1.826502 1.043426 3.275893 4.718058 2.022423 2.522858 2.106613 3.927950 2.605330 3.417486 4.361231 2.418627 4.009483 4.573559 4.822099 5.902602 4.523377 7.425422 5.969742 0.000000 7.155146 4.381611 2.395205 4.004124 4.613260 3.850798 2.086946 3.440259 2.172856 5.944151 1.093354 7.050324 6.494176 3.279706 2.733518 8.366889 7.901249 8.748479 5.709613 3.809714 6.784671 4.140823 4.651431 0.000000 5.117600 3.625518 6.549283 5.387657 2.724373 2.143647 4.551595 2.801546 4.230117 2.156251 4.863632 3.414526 1.089783 3.284026 5.301388 3.913227 2.186302 3.448640 2.978727 7.746845 4.371326 8.969127 3.753480 5.953364 0.000000 2.961639 8.519662 8.430681 6.202388 4.617947 6.434097 8.707139 5.934021 7.040756 3.462736 8.328680 2.166101 3.917237 7.789634 7.085965 1.093702 3.433196 2.182459 7.978780 8.886334 9.301209 10.404092 4.685106 9.213272 5.006734 0.000000 5.863726 5.754125 8.860097 7.343303 4.667608 4.653642 7.031432 5.186947 6.638413 3.450748 7.369987 3.896967 2.163668 5.716049 7.533497 3.431464 1.095481 2.177333 4.636299 9.923161 5.579653 11.248204 5.536991 8.456703 2.511973 4.344951 0.000000 5.071845 7.948459 9.638510 7.671340 5.377250 6.349794 8.795352 6.389503 7.758189 3.962968 8.804446 3.430463 3.448801 7.612117 8.250273 2.174871 2.187737 1.094513 7.013759 10.403597 8.073222 11.864668 5.895314 9.829347 4.361745 2.512413 2.524734 0.000000 7.409418 2.121682 7.306543 6.864531 4.602623 2.658638 3.999004 3.946198 4.976185 4.518978 4.913767 5.837948 3.566383 2.726162 6.355367 6.328709 4.315882 5.686178 1.105920 8.707314 2.199520 9.651576 5.602752 5.920248 2.540220 7.411883 4.094217 6.424649 0.000000 7.414131 2.121192 7.303601 6.863374 4.604540 2.659786 3.998296 3.946735 4.975081 4.524205 4.912432 5.844526 3.574241 2.726463 6.353411 6.337790 4.326702 5.697047 1.105966 8.704174 2.199301 9.647888 5.603937 5.918336 2.547518 7.421142 4.106427 6.436655 1.795018 0.000000 5.722948 8.054928 2.120182 2.673244 5.249847 6.406560 6.067312 5.163920 4.070364 6.508686 4.730266 6.809944 7.732845 6.709983 2.703120 8.173434 8.954990 9.162143 9.008569 1.104738 10.377657 2.201589 4.436179 4.399853 7.810075 8.575877 9.877906 10.203413 9.019511 8.836610 0.000000 5.717648 8.056057 2.120360 2.671981 5.248952 6.407061 6.066968 5.163736 4.069894 6.506919 4.729554 6.806298 7.731671 6.710313 2.702833 8.169017 8.952761 9.158457 9.010431 1.104744 10.379711 2.201659 4.434592 4.398714 7.809989 8.570464 9.876068 10.199194 8.841670 9.018618 1.790030 0.000000 9.620217 3.386651 9.450860 9.176038 6.886891 4.849927 5.684292 6.210523 7.159306 6.660581 6.850722 7.905605 5.482627 4.576660 8.595370 8.155415 5.831077 7.226408 2.164349 10.902795 1.105326 11.736222 7.910413 7.762682 4.512126 9.218700 5.198655 7.723379 2.549457 2.548075 11.163498 11.166266 0.000000 9.877362 2.661327 8.762789 8.862516 6.913647 4.644203 4.790316 5.979715 6.643528 7.007893 6.061074 8.360800 6.065396 3.968226 8.100556 8.848323 6.716634 8.117394 2.176875 10.245416 1.103033 10.912838 7.864423 6.839368 5.008142 9.933788 6.289332 8.759522 3.112911 2.545744 10.509562 10.662532 1.792022 0.000000 9.873966 2.663389 8.766932 8.864494 6.912862 4.644375 4.792926 5.980269 6.645754 7.004473 6.064007 8.355993 6.060307 3.969532 8.103465 8.841209 6.708707 8.108808 2.177058 10.249730 1.103028 10.918005 7.864207 6.843088 5.004090 9.926231 6.280050 8.749488 2.545279 3.112927 10.664780 10.515363 1.792066 1.788640 0.000000 8.012269 9.494536 3.395685 4.863911 7.423032 8.219649 7.269516 7.102836 5.782989 8.753517 5.978225 9.129310 9.919294 8.222888 4.577748 10.507386 11.199418 11.477773 10.655378 2.162151 11.900944 1.105165 6.672866 5.244339 9.877011 10.909168 12.082959 12.532445 10.676855 10.672885 2.549487 2.550317 12.798582 11.998821 12.004222 0.000000 8.061384 8.270298 2.679062 4.652982 6.875212 7.258431 6.012860 6.302805 4.903949 8.261759 4.812672 8.862675 9.278474 7.072994 3.995036 10.261289 10.621114 11.076683 9.512863 2.178847 10.670993 1.103254 6.302903 3.971945 9.083910 10.803401 11.415143 12.156388 9.520772 9.684447 3.115583 2.549523 11.613894 10.798355 10.654365 1.790222 0.000000 8.065023 8.267576 2.677886 4.653302 6.875071 7.256666 6.011522 6.301826 4.903103 8.262392 4.811774 8.864982 9.278516 7.071133 3.994369 10.264334 10.622130 11.079076 9.509578 2.178790 10.667383 1.103263 6.303411 3.971452 9.082867 10.807387 11.415766 12.159301 9.684789 9.513667 2.550054 3.115583 11.609674 10.645608 10.800268 1.790214 1.790717 0.000000 0.2005771 0.1867816 0.0969569 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= 242 242 242 242 242 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13366 NPrTT= 68023 LenC2= 11350 LenP2D= 35416. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 253 RedAO= T EigKep= 6.64D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 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= 240 241 241 242 242 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -982.876486480084 -982.890056870685 -0.013570390601 -983.170064256740 -0.280007386055 -983.161137895439 0.008926361301 -983.258324966313 -0.097187070874 -983.266546097131 -0.008221130818 -983.267578516227 -0.001032419096 -983.267874397540 -0.000295881313 -983.267896367494 -0.000021969954 -983.267897802848 -0.000001435354 -983.267897986236 -0.000000183387 -983.267898011445 -0.000000025209 -983.267898012417 -0.000000000973 -983.267898012614 -0.000000000196 -983.267898012642 -0.000000000028 -983.267898012691 -0.000000000049 -983.267898013 16 9.704963180908e+02 -5.702298802292e+03 2.041801739049e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 213689 IEndB= 213689 NGot= 402653184 MDV= 402520398 LenX= 402520398 LenY= 402455948 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. Fock matrices will be formed incrementally for 20 cycles. 6.49277279e-01 4.20402061e-01 4.16443979e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 8 8 8 7 7 7 6 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 1 1 -0.007850486 0.020791283 -0.019681832 0.005406169 -0.008276043 -0.000792255 -0.008256035 -0.013057858 -0.001723387 0.028020308 0.063806432 0.008089261 0.004429250 -0.002103649 0.011005780 -0.006365670 -0.001846440 -0.001709349 0.013614924 -0.010777616 -0.000578780 0.001474236 -0.006478350 0.001480161 0.002675581 -0.002387493 -0.000567008 -0.020585991 -0.001143242 -0.004241424 -0.004458420 0.002560049 0.000177941 0.001847150 -0.006901828 0.008405091 -0.001347074 -0.006369240 0.004964351 -0.026572296 0.026415310 0.002181702 -0.015342658 -0.046217062 -0.005584964 0.006843246 0.009413232 -0.005529414 0.005368892 -0.007644454 0.006802051 0.010019522 0.003098330 -0.000118881 -0.005940208 -0.005007609 -0.001593416 0.000196513 -0.002321324 -0.000212183 0.007404976 -0.008640593 -0.000924542 -0.009240976 -0.000347401 -0.000586806 0.002093775 -0.015694279 -0.002869497 0.007476619 0.001386872 0.000580533 -0.001440531 0.000731977 -0.000364378 0.000335281 0.001591118 -0.001332797 0.001956027 -0.001595105 0.001990768 0.003662604 0.001202974 -0.000158157 0.002784337 0.000901034 0.001980124 0.003499618 0.001335808 -0.000654700 -0.002368441 0.003555160 -0.000838635 -0.002437637 0.003332628 0.001292216 0.005919496 0.000082950 0.000204501 -0.000810705 0.000874225 0.003518014 -0.000591603 0.001929901 -0.002998669 -0.003680475 0.004256988 0.000248895 0.001346390 0.000196267 -0.003755622 0.000914293 -0.000652952 0.003895306 0.063806432 0.010429495 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -983.286209912462 -983.286278504708 -0.000068592246 -983.286278350851 0.000000153856 -983.286278807082 -0.000000456231 -983.286278895349 -0.000000088267 -983.286278908768 -0.000000013419 -983.286278909571 -0.000000000803 -983.286278909676 -0.000000000106 -983.286278909666 0.000000000011 -983.286278910 9 9.698323120547e+02 -5.664264714773e+03 2.023022125878e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 213689 IEndB= 213689 NGot= 402653184 MDV= 402520398 LenX= 402520398 LenY= 402455948 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.815432 -18.809704 -18.772332 -14.050217 -14.016429 -14.009176 -10.043368 -10.033000 -10.015642 -9.974232 -9.967689 -9.965309 -9.962596 -9.961745 -9.940887 -9.923942 -9.917443 -9.917106 -9.911704 -9.902044 -9.897137 -1.018396 -1.004069 -0.941246 -0.922873 -0.885502 -0.829066 -0.796519 -0.752799 -0.750065 -0.713787 -0.705016 -0.686487 -0.674721 -0.627073 -0.618850 -0.589879 -0.572817 -0.562306 -0.555949 -0.529647 -0.510251 -0.504411 -0.482002 -0.471218 -0.463184 -0.447072 -0.442370 -0.441506 -0.414922 -0.414064 -0.409369 -0.399409 -0.386887 -0.383808 -0.381658 -0.375704 -0.367202 -0.362663 -0.357232 -0.351168 -0.340641 -0.338333 -0.326727 -0.324420 -0.319247 -0.312955 -0.303689 -0.293985 -0.281501 -0.272032 -0.271820 -0.267048 -0.259259 -0.244205 -0.235948 -0.225375 -0.211054 -0.199908 -0.096644 -0.076862 -0.051224 -0.050095 -0.025625 -0.013821 0.041913 0.045548 0.048709 0.052739 0.055151 0.076716 0.083081 0.085215 0.091135 0.098505 0.103170 0.110292 0.117382 0.124736 0.130381 0.139917 0.147514 0.154888 0.157142 0.159072 0.162762 0.165839 0.170790 0.174831 0.182471 0.182604 0.182975 0.190088 0.196608 0.204956 0.209347 0.213861 0.220907 0.224760 0.233578 0.248392 0.249810 0.256771 0.264515 0.264681 0.268923 0.272922 0.275142 0.278862 0.284602 0.287875 0.291631 0.300534 0.308399 0.308877 0.323243 0.329177 0.334949 0.337926 0.342445 0.345731 0.352657 0.356534 0.361107 0.368448 0.371940 0.379500 0.383077 0.387078 0.391425 0.396887 0.407366 0.415508 0.421594 0.428060 0.433255 0.433513 0.437652 0.451640 0.460497 0.464750 0.476305 0.488667 0.493769 0.517702 0.522830 0.528086 0.539862 0.556278 0.561792 0.574313 0.582286 0.603318 0.611808 0.624617 0.630972 0.648438 0.678451 0.706206 0.711912 0.712182 0.723190 0.746918 0.759062 0.779457 0.805928 0.813636 0.829653 0.832047 0.846855 0.857865 0.863413 0.876342 0.886753 0.900492 0.915987 0.930744 0.940233 0.956285 0.967829 0.970547 1.000316 1.026430 1.040291 1.058759 1.060783 1.069058 1.072694 1.073918 1.081593 1.091960 1.103936 1.111479 1.132193 1.141603 1.152527 1.188450 1.229186 1.246971 1.262489 1.273062 1.281125 1.321198 1.389504 1.412184 1.435765 1.483755 1.570190 1.699491 1.756692 1.769068 8.320503 22.266190 22.344108 22.427260 22.485818 22.498057 22.540094 22.559429 22.566752 22.587109 22.617450 22.619619 22.644364 22.668564 22.699373 22.773520 31.501745 31.517594 31.558018 41.509651 41.527760 41.557191 29.115546 29.115339 29.116853 22.043834 22.044476 22.045389 15.955864 15.956544 15.956147 15.956751 15.956329 15.959691 15.959446 15.954172 15.952223 15.954876 15.955550 15.955835 15.953579 15.956503 15.956247 2.465416 2.420542 2.687603 2.035083 1.966170 2.031938 1.484909 0.904895 1.719026 1.567212 1.591598 1.694788 1.498430 1.804328 1.685580 1.601671 1.544863 1.618433 1.544197 1.664128 1.469792 1.640413 1.626997 1.549325 1.577974 1.156088 1.139416 1.423602 1.758447 1.077944 1.649603 1.570014 1.421748 1.364554 1.163655 1.167139 1.561065 1.509165 1.235940 1.242420 1.183593 1.371180 1.223373 1.166307 1.369544 2.004876 2.141300 1.476516 0.875888 1.994730 1.445229 2.230793 0.889132 2.407795 1.798222 1.187272 1.954523 1.538578 2.010737 1.721191 1.463852 1.410972 1.732933 2.222983 1.894882 0.842337 2.139732 0.254552 0.491113 1.256719 2.002998 1.179726 1.196827 1.993087 1.195153 1.567091 1.363188 1.790374 1.191621 1.289166 1.609947 1.484036 1.128574 1.201119 1.944687 1.176720 1.997120 1.740713 1.111636 1.570935 1.180449 1.689402 1.690572 1.295594 1.864669 1.791721 1.091252 1.485597 1.687812 0.989223 1.360695 1.713578 1.380313 1.437860 1.264972 1.549900 1.531351 1.315242 1.587518 1.124058 1.661766 1.866318 1.332069 1.234193 1.888729 2.041072 2.307112 1.446645 1.298595 1.341787 2.262255 1.344928 1.716955 1.930709 2.447793 2.031996 2.028751 1.512547 2.182016 1.475191 2.271625 2.481940 2.823502 2.367180 1.420852 2.176917 1.862746 2.325004 1.094971 2.044949 1.509996 2.394404 2.752935 1.988354 1.593327 2.563630 2.207735 2.122869 2.098153 3.150650 2.415911 3.031378 2.397435 2.076141 1.968748 2.111407 2.055870 2.105032 2.692474 2.760602 2.105940 2.489666 2.423049 2.552542 2.762418 2.455126 2.571476 2.729149 2.479475 2.837326 2.931210 2.740985 2.864857 2.694040 2.881512 2.837945 2.846667 3.030254 2.851194 2.846087 2.815647 2.870565 2.785271 2.463367 2.869039 2.521195 2.666970 2.644989 2.685452 2.588729 2.973013 2.868129 2.780332 2.910486 2.743626 2.931538 2.668422 2.946541 2.821765 2.975734 2.945117 2.936978 3.783829 3.000038 3.730861 3.610393 3.718417 5.086955 5.352827 5.357483 3.634574 57.405340 57.408965 57.397518 57.404331 57.404084 57.404832 57.400417 57.404921 57.400523 57.385663 57.383306 57.389146 57.391231 57.388685 57.381095 80.071701 80.069990 80.069888 105.847438 105.844322 105.839297 9.698323120547D+02 PT6254.800S 2018-04-18T02:16:05.000+02:00 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 29 30 31 32 33 34 35 36 37 38 Br O O O N N N C 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 H H 0.040986 -0.174072 -0.277108 -0.283232 -0.503086 -0.144105 -0.005855 0.191596 -0.001607 0.597912 -0.357610 -0.469494 -0.307136 -0.002056 0.250199 -0.192623 -0.227734 -0.243472 -0.228523 -0.224094 -0.689260 -0.683313 0.384905 0.279147 0.267170 0.250290 0.234907 0.238982 0.234611 0.220498 0.228760 0.229438 0.210055 0.236098 0.238247 0.214320 0.233472 0.232787 0.00000 -14.00918 -10.04337 -10.03300 -10.01564 -9.97423 -9.96769 -9.96531 -9.96260 -9.96174 -9.94089 -9.92394 -9.91744 -9.91711 -9.91170 -9.90204 -9.89714 -1.01840 -1.00407 -0.94125 -0.92287 -0.88550 -0.82907 -0.79652 -0.75280 -0.75006 -0.71379 -0.70502 -0.68649 -0.67472 -0.62707 -0.61885 -0.58988 -0.57282 -0.56231 -0.55595 -0.52965 -0.51025 -0.50441 -0.48200 -0.47122 -0.46318 -0.44707 -0.44237 -0.44151 -0.41492 -0.41406 -0.40937 -0.39941 -0.38689 -0.38381 -0.38166 -0.37570 -0.36720 -0.36266 -0.35723 -0.35117 -0.34064 -0.33833 -0.32673 -0.32442 -0.31925 -0.31295 -0.30369 -0.29399 -0.28150 -0.27203 -0.27182 -0.26705 -0.25926 -0.24420 -0.23595 -0.22537 -0.21105 -0.19991 -0.09664 -0.07686 -0.05122 -0.05010 -0.02562 -0.01382 0.04191 0.04555 0.04871 0.05274 0.05515 0.07672 0.08308 0.08522 0.09114 0.09850 0.10317 0.11029 0.11738 0.12474 0.13038 0.13992 0.14751 0.15489 0.15714 0.15907 0.16276 0.16584 0.17079 0.17483 0.18247 0.18260 0.18298 0.19009 0.19661 0.20496 0.20935 0.21386 0.22091 0.22476 0.23358 0.24839 0.24981 0.25677 0.26451 0.26468 0.26892 0.27292 0.27514 0.27886 0.28460 0.28788 0.29163 0.30053 0.30840 0.30888 0.32324 0.32918 0.33495 0.33793 0.34245 0.34573 0.35266 0.35653 0.36111 0.36845 0.37194 0.37950 0.38308 0.38708 0.39142 0.39689 0.40737 0.41551 0.42159 0.42806 0.43326 0.43351 0.43765 0.45164 0.46050 0.46475 0.47631 0.48867 0.49377 0.51770 0.52283 0.52809 0.53986 0.55628 0.56179 0.57431 0.58229 0.60332 0.61181 0.62462 0.63097 0.64844 0.67845 0.70621 0.71191 0.71218 0.72319 0.74692 0.75906 0.77946 0.80593 0.81364 0.82965 0.83205 0.84685 0.85786 0.86341 0.87634 0.88675 0.90049 0.91599 0.93074 0.94023 0.95629 0.96783 0.97055 1.00032 1.02643 1.04029 1.05876 1.06078 1.06906 1.07269 1.07392 1.08159 1.09196 1.10394 1.11148 1.13219 1.14160 1.15253 1.18845 1.22919 1.24697 1.26249 1.27306 1.28112 1.32120 1.38950 1.41218 1.43577 1.48375 1.57019 1.69949 1.75669 1.76907 8.32050 22.26619 22.34411 22.42726 22.48582 22.49806 22.54009 22.55943 22.56675 22.58711 22.61745 22.61962 22.64436 22.66856 22.69937 22.77352 31.50174 31.51759 31.55802 41.50965 41.52776 41.55719 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81543 -18.80970 -18.77233 -14.05022 -14.01643 -14.00918 -10.04337 -10.03300 -10.01564 -9.97423 -9.96769 -9.96531 -9.96260 -9.96174 -9.94089 -9.92394 -9.91744 -9.91711 -9.91170 -9.90204 -9.89714 -1.01840 -1.00407 -0.94125 -0.92287 -0.88550 -0.82907 -0.79652 -0.75280 -0.75006 -0.71379 -0.70502 -0.68649 -0.67472 -0.62707 -0.61885 -0.58988 -0.57282 -0.56231 -0.55595 -0.52965 -0.51025 -0.50441 -0.48200 -0.47122 -0.46318 -0.44707 -0.44237 -0.44151 -0.41492 -0.41406 -0.40937 -0.39941 -0.38689 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6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.21514 0.78993 1.17496 1.12927 1.35792 0.35610 0.34154 0.55452 0.02100 0.01467 0.02357 1.13238 0.85928 0.95507 0.88285 1.01685 1.13866 1.26731 0.17498 0.31980 0.44986 1.13239 0.85928 0.94945 0.90370 1.00020 1.15751 1.26077 0.18002 0.37050 0.46700 1.13250 0.85919 0.96646 0.88701 1.25948 1.07619 1.04818 0.42702 0.23811 0.40954 1.15908 0.83111 0.81921 0.76895 0.98754 1.00854 1.13677 0.14047 0.14990 0.44755 1.15958 0.83045 0.87177 0.72713 1.14790 0.90817 0.92504 0.33249 -0.08053 0.34161 1.15978 0.83026 0.89219 0.74857 0.93761 1.10875 0.87736 -0.05433 0.20602 0.29393 1.17439 0.81398 0.77170 0.28643 0.91592 0.85314 0.78036 0.05034 -0.02684 0.17413 1.17417 0.81400 0.73859 0.47380 0.88470 0.90502 0.87176 -0.07643 -0.06697 0.27516 1.17436 0.81405 0.76269 0.30705 0.83419 0.92073 0.82179 -0.06494 -0.32374 0.18496 1.17446 0.81397 0.76999 0.54545 0.97809 0.88328 0.70715 0.15623 0.13865 0.19581 1.17449 0.81390 0.73614 0.77364 0.85910 0.82403 0.84897 0.15151 0.01870 0.28867 1.17435 0.81398 0.75508 0.54389 0.90391 0.95752 0.76413 -0.04320 0.19675 0.24228 1.17440 0.81422 0.79022 0.25545 0.88582 0.83961 0.79212 0.09485 0.14889 0.18689 1.17456 0.81380 0.79946 0.23664 0.81587 0.89912 0.74651 0.02868 0.06639 0.16796 1.17439 0.81408 0.75725 0.51154 0.89439 0.95185 0.76830 -0.05358 0.13916 0.22406 1.17440 0.81411 0.75405 0.53595 0.92845 0.92609 0.75393 0.06241 0.03776 0.24739 1.17440 0.81417 0.75484 0.52838 0.93347 0.90957 0.76580 0.14156 -0.01456 0.24707 1.17444 0.81418 0.75154 0.60384 0.65603 0.94217 0.97517 0.04570 0.07472 0.18997 1.17445 0.81419 0.75173 0.60228 0.81241 0.77733 0.98130 0.03070 0.07941 0.19795 1.17421 0.81433 0.72487 0.69326 0.91757 0.86522 0.93933 0.19166 0.12652 0.23602 1.17421 0.81436 0.72589 0.68406 0.86437 0.92042 0.93737 0.12327 0.19846 0.22936 0.45891 0.17246 0.51175 0.20421 0.50651 0.16904 0.51251 0.23921 0.51550 0.25706 0.51466 0.24906 0.51321 0.26340 0.51319 0.26339 0.51272 0.25460 0.51270 0.25457 0.50717 0.28488 0.50815 0.25668 0.50817 0.25673 0.50688 0.27813 0.50848 0.25936 0.50846 0.25935 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Br O O O N N N C 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 H H 0.021377 -0.197037 -0.280819 -0.303680 -0.449132 -0.163621 -0.000151 0.206450 0.006201 0.568854 -0.363076 -0.489147 -0.308701 0.017517 0.250993 -0.181435 -0.234546 -0.254704 -0.227754 -0.221745 -0.682983 -0.671784 0.368634 0.284040 0.324453 0.248281 0.227443 0.236286 0.223390 0.223423 0.232678 0.232735 0.207949 0.235176 0.235101 0.214990 0.232161 0.232184 0.00000 3.48905446e-01 2.77847616e-01 2.20179982e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8868 0.7062 0.0560 1.1351 -103.8948 -145.0814 -140.3722 -15.4801 1.0869 -0.7891 25.8880 -15.2986 -10.5894 -15.4801 1.0869 -0.7891 -56.4432 -92.8647 -6.4747 54.0790 8.7187 -0.9928 -18.3651 -48.8703 1.9396 3.6210 -5695.0764 -5715.8786 -188.8839 -94.2284 -84.3409 -102.2280 -62.1014 -135.3829 -57.9128 -1830.6466 -1207.1016 -988.7780 -16.4842 -35.1190 -5.4051 0 -983.2862789 7.964E-9 4.639E-5 19.2471056,-11.3741278,-7.8729778,-11.5090404,0.8080976,-0.5866836 C01 [X(C15H16Br1N3O3)] 0.3489054 0.2778476 0.022018 @ -0.000013554 -0.000013585 0.000000078 -0.000060170 0.000013437 -0.000089357 -0.000116563 0.000001382 0.000035109 -0.000050643 -0.000087762 0.000069414 -0.000111686 0.000029387 -0.000008915 0.000003550 -0.000019201 -0.000078252 -0.000032241 0.000021116 -0.000050759 -0.000011600 0.000017275 0.000006939 -0.000018221 0.000030190 0.000033244 0.000089961 0.000021907 -0.000077259 0.000009742 -0.000055342 0.000035970 -0.000015412 -0.000009530 0.000025811 -0.000010504 0.000011977 -0.000006079 0.000037142 -0.000008832 0.000173570 0.000208968 0.000123516 -0.000202143 0.000013062 -0.000008563 0.000016553 0.000004602 -0.000005522 0.000000339 0.000000672 0.000005879 -0.000019720 0.000069340 0.000009971 0.000073937 0.000043088 -0.000027927 0.000017188 -0.000005783 0.000027989 -0.000008151 -0.000002627 0.000018508 0.000002474 0.000003540 -0.000045859 0.000050036 0.000003190 0.000004230 -0.000005006 -0.000008857 -0.000010416 0.000047647 0.000002996 0.000006895 0.000001089 0.000005338 -0.000004917 -0.000002057 -0.000000332 -0.000002373 0.000009077 -0.000002782 -0.000022225 -0.000013139 -0.000016004 0.000007459 -0.000018786 -0.000007408 0.000003941 0.000000652 -0.000002794 -0.000002748 -0.000005819 0.000000466 -0.000011200 -0.000005554 0.000001903 -0.000003515 0.000002619 -0.000001583 -0.000010479 -0.000002390 -0.000009941 -0.000001924 -0.000004636 0.000001569 -0.000002801 -0.000002434 -0.000000423 -0.000000337 -0.000001289 350.0827999999998 AuxInfo=1/0/N:22,21,20,19,18,17,16,13,11,9,12,10,8,15,14,1,7,5,6,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.2,20.1/rA:38BrOOO1NN2N2C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;s8;s5;s7s9;s1s10;s10;s2s6s7;s3s4s9;s12;s13;s16s17;s2;s3;s19;s20;s5;s11;s13;s16;s17;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000295920 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H16BrN3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 350.0827999999998 0 1 AuxInfo=1/0/N:22,21,20,19,18,17,16,13,11,9,12,10,8,15,14,1,7,5,6,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.2,20.1/rA:38BrOOO1NN2N2C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;s8;s5;s7s9;s1s10;s10;s2s6s7;s3s4s9;s12;s13;s16s17;s2;s3;s19;s20;s5;s11;s13;s16;s17;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29791.inp" -scrdir="/scratch/" chk=000295920-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 000295920 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 79 16 16 16 14 14 14 12 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 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000244 0.000061 0.019130 0.006164 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.979612e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1688.1239665982 253 587 253 79 79 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.0827999999998 AuxInfo=1/0/N:22,21,20,19,18,17,16,13,11,9,12,10,8,15,14,1,7,5,6,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.2,20.1/rA:38BrOOO1NN2N2C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;s8;s5;s7s9;s1s10;s10;s2s6s7;s3s4s9;s12;s13;s16s17;s2;s3;s19;s20;s5;s11;s13;s16;s17;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.860441 0.000000 5.855350 6.215872 0.000000 3.530493 6.391525 2.328365 0.000000 3.150438 4.735066 4.299494 2.707851 0.000000 5.518834 2.346439 4.824355 4.332119 2.388922 0.000000 7.263665 2.298547 4.116579 4.877559 4.219512 2.447791 0.000000 4.472765 3.592158 3.750637 2.965550 1.378735 1.372176 2.840779 0.000000 5.076849 4.093472 2.389243 2.426612 2.452677 2.437653 2.457425 1.451558 0.000000 2.961732 5.203327 5.704083 3.931242 1.415508 2.995708 5.249173 2.536764 3.820064 0.000000 6.490797 3.516629 2.762354 3.699276 3.711397 2.757586 1.356867 2.441098 1.419723 4.975697 0.000000 1.967553 6.631864 6.397420 4.288657 2.452316 4.412233 6.587183 3.782853 4.878848 1.429381 6.163600 0.000000 4.272939 4.675864 6.711746 5.200178 2.507989 2.901005 5.347041 3.107940 4.550232 1.426116 5.434117 2.434749 0.000000 6.759342 1.372215 4.894699 5.033694 3.609543 1.355675 1.372517 2.338816 2.721855 4.348512 2.289850 5.759007 4.179732 0.000000 4.636077 5.561380 1.388420 1.271981 2.924423 3.793596 3.788033 2.555516 1.468583 4.321364 2.519183 5.023584 5.374155 4.190181 0.000000 2.898494 7.440806 7.802595 5.684752 3.755066 5.398699 7.721798 5.005880 6.206990 2.480547 7.434009 1.406526 2.823628 6.751333 6.426256 0.000000 4.768258 5.761064 8.059944 6.397052 3.784654 4.247166 6.691517 4.511785 5.948215 2.467017 6.837987 2.801527 1.408089 5.461708 6.700673 2.435651 0.000000 4.234683 7.072567 8.549790 6.613887 4.282947 5.338563 7.773862 5.308353 6.667146 2.868472 7.732388 2.440309 2.453360 6.632603 7.161987 1.412803 1.411834 0.000000 7.854237 1.492433 7.294578 7.053889 4.915720 2.722971 3.675661 4.094525 4.995022 4.964901 4.744039 6.334271 4.064128 2.454365 6.434027 6.885218 4.872107 6.263040 0.000000 6.068435 7.702632 1.498025 2.736129 5.261181 6.190012 5.613304 5.001634 3.765397 6.594394 4.260109 7.023604 7.759609 6.368919 2.449929 8.416061 9.037507 9.340030 8.740558 0.000000 9.355739 2.411820 8.596332 8.531155 6.440360 4.216599 4.697792 5.587297 6.379476 6.439005 5.925479 7.776213 5.427742 3.702785 7.840122 8.214070 6.032892 7.444628 1.524674 10.071443 0.000000 7.592453 8.414172 2.423391 4.226512 6.626146 7.226181 6.175370 6.172986 4.802343 7.999183 4.898274 8.511757 9.089729 7.159851 3.715607 9.910670 10.409851 10.791041 9.602587 1.524359 10.823743 0.000000 2.569030 5.589560 3.793334 1.826502 1.043427 3.275893 4.718058 2.022423 2.522858 2.106613 3.927950 2.605330 3.417486 4.361231 2.418627 4.009483 4.573558 4.822100 5.902602 4.523377 7.425423 5.969742 0.000000 7.155146 4.381611 2.395205 4.004124 4.613260 3.850798 2.086946 3.440259 2.172855 5.944151 1.093354 7.050323 6.494176 3.279707 2.733518 8.366889 7.901248 8.748480 5.709613 3.809715 6.784672 4.140823 4.651431 0.000000 5.117600 3.625519 6.549283 5.387658 2.724373 2.143647 4.551596 2.801546 4.230118 2.156251 4.863632 3.414525 1.089783 3.284027 5.301389 3.913226 2.186301 3.448640 2.978727 7.746845 4.371327 8.969128 3.753481 5.953364 0.000000 2.961639 8.519661 8.430682 6.202388 4.617947 6.434097 8.707139 5.934020 7.040756 3.462735 8.328680 2.166101 3.917237 7.789633 7.085965 1.093702 3.433196 2.182459 7.978780 8.886334 9.301209 10.404092 4.685106 9.213272 5.006733 0.000000 5.863727 5.754125 8.860098 7.343304 4.667608 4.653642 7.031432 5.186947 6.638414 3.450748 7.369987 3.896967 2.163668 5.716048 7.533497 3.431465 1.095482 2.177334 4.636299 9.923161 5.579653 11.248204 5.536992 8.456703 2.511972 4.344951 0.000000 5.071846 7.948459 9.638511 7.671341 5.377250 6.349793 8.795352 6.389503 7.758190 3.962968 8.804446 3.430463 3.448801 7.612117 8.250273 2.174872 2.187737 1.094512 7.013759 10.403597 8.073221 11.864669 5.895314 9.829347 4.361744 2.512413 2.524734 0.000000 7.409418 2.121683 7.306543 6.864531 4.602622 2.658638 3.999004 3.946198 4.976186 4.518979 4.913767 5.837947 3.566383 2.726162 6.355367 6.328709 4.315881 5.686178 1.105920 8.707315 2.199520 9.651576 5.602752 5.920248 2.540220 7.411882 4.094217 6.424648 0.000000 7.414132 2.121191 7.303601 6.863374 4.604539 2.659786 3.998295 3.946735 4.975081 4.524205 4.912431 5.844526 3.574241 2.726462 6.353411 6.337789 4.326701 5.697048 1.105965 8.704174 2.199302 9.647888 5.603937 5.918336 2.547519 7.421141 4.106427 6.436655 1.795017 0.000000 5.722947 8.054928 2.120182 2.673243 5.249847 6.406559 6.067312 5.163921 4.070364 6.508685 4.730266 6.809944 7.732845 6.709983 2.703119 8.173433 8.954990 9.162143 9.008568 1.104738 10.377657 2.201589 4.436178 4.399853 7.810075 8.575876 9.877905 10.203412 9.019511 8.836610 0.000000 5.717648 8.056057 2.120360 2.671980 5.248952 6.407060 6.066968 5.163735 4.069893 6.506918 4.729554 6.806298 7.731670 6.710313 2.702833 8.169016 8.952760 9.158457 9.010430 1.104743 10.379711 2.201659 4.434592 4.398713 7.809990 8.570464 9.876068 10.199193 8.841670 9.018617 1.790029 0.000000 9.620217 3.386650 9.450860 9.176038 6.886890 4.849927 5.684292 6.210523 7.159306 6.660581 6.850721 7.905605 5.482627 4.576659 8.595370 8.155415 5.831077 7.226408 2.164349 10.902795 1.105325 11.736222 7.910413 7.762682 4.512125 9.218700 5.198655 7.723378 2.549457 2.548074 11.163498 11.166265 0.000000 9.877362 2.661327 8.762789 8.862516 6.913647 4.644204 4.790316 5.979715 6.643528 7.007893 6.061074 8.360799 6.065396 3.968225 8.100556 8.848322 6.716634 8.117394 2.176875 10.245416 1.103033 10.912838 7.864424 6.839368 5.008143 9.933788 6.289332 8.759522 3.112911 2.545744 10.509562 10.662532 1.792021 0.000000 9.873967 2.663389 8.766932 8.864495 6.912862 4.644376 4.792927 5.980270 6.645754 7.004474 6.064007 8.355993 6.060308 3.969532 8.103466 8.841210 6.708707 8.108809 2.177059 10.249730 1.103028 10.918005 7.864207 6.843088 5.004091 9.926231 6.280050 8.749488 2.545279 3.112927 10.664780 10.515363 1.792066 1.788639 0.000000 8.012269 9.494536 3.395685 4.863910 7.423032 8.219648 7.269515 7.102836 5.782988 8.753517 5.978224 9.129309 9.919293 8.222888 4.577747 10.507385 11.199417 11.477773 10.655377 2.162151 11.900944 1.105165 6.672866 5.244339 9.877011 10.909168 12.082958 12.532444 10.676855 10.672884 2.549487 2.550316 12.798581 11.998821 12.004222 0.000000 8.061383 8.270298 2.679061 4.652981 6.875213 7.258430 6.012859 6.302805 4.903949 8.261759 4.812672 8.862675 9.278474 7.072994 3.995036 10.261289 10.621113 11.076683 9.512863 2.178847 10.670993 1.103254 6.302903 3.971945 9.083910 10.803401 11.415143 12.156388 9.520772 9.684446 3.115583 2.549523 11.613894 10.798355 10.654365 1.790222 0.000000 8.065023 8.267577 2.677885 4.653302 6.875071 7.256667 6.011522 6.301827 4.903103 8.262392 4.811775 8.864982 9.278516 7.071134 3.994369 10.264334 10.622130 11.079077 9.509578 2.178790 10.667384 1.103263 6.303412 3.971453 9.082868 10.807387 11.415766 12.159301 9.684789 9.513667 2.550054 3.115583 11.609674 10.645608 10.800269 1.790214 1.790717 0.000000 C15H16BrN3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.0827999999998 AuxInfo=1/0/N:22,21,20,19,18,17,16,13,11,9,12,10,8,15,14,1,7,5,6,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,19.2,20.1/rA:38BrOOO1NN2N2C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;s8;s5;s7s9;s1s10;s10;s2s6s7;s3s4s9;s12;s13;s16s17;s2;s3;s19;s20;s5;s11;s13;s16;s17;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2005771 0.1867816 0.0969569 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= 13366 NPrTT= 68023 LenC2= 11350 LenP2D= 35416. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 253 RedAO= T EigKep= 6.64D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 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= 241 241 242 242 242 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -982.898435905165 -983.026875188343 -0.128439283178 -983.143783778333 -0.116908589990 -982.137117693718 1.006666084616 -983.175838598346 -1.038720904629 -983.279705725888 -0.103867127541 -983.285675182122 -0.005969456234 -983.286211123997 -0.000535941876 -983.286284948492 -0.000073824495 -983.286303606438 -0.000018657946 -983.286304295877 -0.000000689439 -983.286304401772 -0.000000105895 -983.286304434007 -0.000000032235 -983.286304435395 -0.000000001388 -983.286304435626 -0.000000000231 -983.286304435661 -0.000000000035 -983.286304435678 -0.000000000017 -983.286304436 17 9.698323006503e+02 -5.664264631357e+03 2.023022059673e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 214105 IEndB= 214105 NGot= 402653184 MDV= 402519982 LenX= 402519982 LenY= 402455532 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652547 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 115 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 7.11D+02 1.71D+01. AX will form 115 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 3.13D+02 3.78D+00. 114 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 1.62D+00 2.09D-01. 114 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 1.55D-03 3.37D-03. 88 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 2.43D-07 4.53D-05. 19 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 3.24D-11 5.67D-07. 2 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 5.31D-15 7.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 566 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.240 1.935 286.713 -0.002 -0.014 97.124 564.394 -8.275 568.070 0.038 -0.253 151.123 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4461.300S 2018-04-18T02:35:01.000+02:00 -18.81544 -18.80971 -18.77233 -14.05021 -14.01644 -14.00918 -10.04337 -10.03302 -10.01564 -9.97423 -9.96769 -9.96531 -9.96259 -9.96174 -9.94089 -9.92394 -9.91743 -9.91710 -9.91170 -9.90205 -9.89713 -1.01840 -1.00408 -0.94125 -0.92287 -0.88550 -0.82907 -0.79652 -0.75280 -0.75006 -0.71379 -0.70502 -0.68649 -0.67472 -0.62707 -0.61885 -0.58988 -0.57282 -0.56231 -0.55595 -0.52965 -0.51025 -0.50441 -0.48200 -0.47122 -0.46319 -0.44707 -0.44237 -0.44150 -0.41492 -0.41406 -0.40937 -0.39941 -0.38689 -0.38381 -0.38165 -0.37570 -0.36720 -0.36267 -0.35723 -0.35117 -0.34064 -0.33833 -0.32673 -0.32442 -0.31924 -0.31296 -0.30369 -0.29399 -0.28150 -0.27204 -0.27182 -0.26705 -0.25926 -0.24420 -0.23595 -0.22538 -0.21106 -0.19991 -0.09665 -0.07686 -0.05122 -0.05010 -0.02562 -0.01383 0.04191 0.04554 0.04870 0.05268 0.05517 0.07671 0.08307 0.08521 0.09113 0.09850 0.10317 0.11030 0.11739 0.12474 0.13038 0.13992 0.14752 0.15489 0.15714 0.15907 0.16276 0.16584 0.17079 0.17483 0.18247 0.18261 0.18298 0.19009 0.19661 0.20495 0.20936 0.21386 0.22081 0.22476 0.23358 0.24832 0.24981 0.25675 0.26452 0.26469 0.26893 0.27292 0.27515 0.27897 0.28461 0.28787 0.29163 0.30053 0.30843 0.30888 0.32326 0.32919 0.33494 0.33793 0.34244 0.34572 0.35265 0.35653 0.36110 0.36844 0.37195 0.37949 0.38311 0.38708 0.39144 0.39688 0.40737 0.41553 0.42159 0.42804 0.43325 0.43351 0.43767 0.45164 0.46048 0.46472 0.47632 0.48864 0.49375 0.51770 0.52279 0.52807 0.53986 0.55622 0.56178 0.57430 0.58229 0.60331 0.61180 0.62459 0.63095 0.64841 0.67843 0.70617 0.71190 0.71217 0.72318 0.74690 0.75903 0.77944 0.80589 0.81363 0.82965 0.83203 0.84680 0.85785 0.86341 0.87635 0.88675 0.90048 0.91598 0.93073 0.94023 0.95628 0.96782 0.97056 1.00033 1.02641 1.04022 1.05875 1.06076 1.06906 1.07269 1.07391 1.08159 1.09196 1.10395 1.11147 1.13221 1.14165 1.15252 1.18841 1.22918 1.24696 1.26248 1.27307 1.28110 1.32119 1.38946 1.41217 1.43575 1.48377 1.57017 1.69949 1.75667 1.76904 8.32049 22.26619 22.34411 22.42724 22.48581 22.49807 22.54010 22.55943 22.56676 22.58711 22.61744 22.61963 22.64437 22.66857 22.69937 22.77353 31.50174 31.51759 31.55801 41.50965 41.52775 41.55719 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Br O O O N N N C 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 H H 0.021391 -0.196972 -0.280783 -0.303665 -0.449220 -0.163500 -0.000121 0.206492 0.006307 0.568939 -0.363157 -0.489243 -0.308729 0.017351 0.251020 -0.181392 -0.234522 -0.254719 -0.227777 -0.221810 -0.682962 -0.671763 0.368597 0.284043 0.324403 0.248267 0.227442 0.236286 0.223393 0.223440 0.232689 0.232743 0.207941 0.235169 0.235091 0.214988 0.232161 0.232185 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Br O O O N N N C C C C C C C C C C C C C C C 0.021391 -0.196972 -0.280783 -0.303665 -0.080623 -0.163500 -0.000121 0.206492 0.006307 0.568939 -0.079114 -0.489243 0.015674 0.017351 0.251020 0.066874 -0.007080 -0.018433 0.219056 0.243621 -0.004761 0.007571 0.00000 -2.45729043e-01 -3.72756837e-01 2.60372185e-03 3.23240466e+02 1.93462003e+00 2.86713308e+02 -1.82604529e-03 -1.43277814e-02 9.71235400e+01 -4.8459 -0.0005 -0.0004 0.0004 1.2119 3.8098 13.0410 30.8015 43.8774 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.8493 30.7583 43.8613 59.8601 61.5671 78.5317 80.3903 101.4497 110.6723 112.2322 141.1885 146.5250 169.7553 195.3001 213.3472 240.1814 247.6829 261.2016 281.2849 284.7551 313.5118 314.3654 357.0114 369.0411 425.7450 446.7430 448.7973 453.3773 534.1793 541.7751 584.6737 642.9523 647.8494 668.9798 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