Gaussian 09 GINC-KIMIK2024 CBGUSER 000284684 EM64L-G09RevD.01 29-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 355.9711999999998 0 1 AuxInfo=1/0/N:5,6,7,8,14,15,16,17,9,10,13,12,18,11,1,2,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,17.2/rA:36BrBrNN2CCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s3s7;s3s8;s4;s11;s1s11;s12;s12;s14;s15;s2s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6154.inp" -scrdir="/scratch/" chk=000284684.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000284684 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 79 79 14 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 1 1 1 1 78.9183361 78.9183361 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 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 1.0078250 1.0078250 3 3 2 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 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 (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 1 2 3 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 13 18 4 9 10 11 6 7 19 20 8 21 22 9 23 24 10 25 26 27 28 29 30 12 13 14 15 31 32 16 33 17 34 18 35 18 36 1.9708 1.9125 1.403 1.5075 1.5059 1.3027 1.5334 1.5335 1.1079 1.1058 1.5332 1.1072 1.111 1.534 1.1091 1.1078 1.5357 1.1076 1.1101 1.1122 1.1133 1.1114 1.1161 1.4851 1.4983 1.4041 1.4038 1.1036 1.1021 1.3972 1.0891 1.3978 1.0926 1.397 1.0907 1.3962 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 A66 A67 4 4 9 3 6 6 6 7 7 19 5 5 5 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 3 3 3 7 7 27 3 3 3 8 8 29 4 4 12 11 11 14 1 1 1 11 11 31 12 12 16 12 12 17 14 14 18 15 15 18 2 2 16 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 10 10 11 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 12 13 13 14 15 15 11 31 32 31 32 32 16 33 33 17 34 34 18 35 35 18 36 36 16 17 17 113.3916 109.8768 112.6473 118.0746 111.8946 109.1698 110.5035 108.9213 110.5189 105.618 114.7479 109.4877 109.1933 108.7777 108.5899 105.6499 113.8185 109.3651 109.4641 109.5673 108.5451 105.7662 115.973 109.6738 107.9736 107.9922 108.747 106.0355 117.3451 107.7823 105.7925 108.9393 110.2618 106.128 119.1138 106.7736 105.1404 109.9271 108.6335 106.5175 118.3935 124.2456 117.2628 119.8452 120.1414 120.0134 105.3288 107.5712 107.989 113.3321 113.4861 108.7932 120.1205 120.2964 119.5811 120.1442 119.6725 120.1818 119.0537 120.0868 120.8594 119.0287 120.0302 120.941 119.1282 119.234 121.6378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 4 4 4 10 10 10 4 4 4 9 9 9 3 3 7 7 7 19 19 19 20 20 20 6 6 6 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 4 4 13 13 4 4 4 12 12 12 11 11 15 15 11 11 14 14 12 12 33 33 12 12 34 34 14 14 35 35 15 15 36 36 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 4 4 9 9 9 9 9 9 10 10 10 10 10 10 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 11 11 7 27 28 7 27 28 8 29 30 8 29 30 12 13 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 3 27 28 3 27 28 3 27 28 3 29 30 3 29 30 3 29 30 14 15 14 15 1 31 32 1 31 32 16 33 16 33 17 34 17 34 18 35 18 35 18 36 18 36 2 17 2 17 2 16 2 16 83.8579 -149.0927 57.9817 -65.3572 -178.553 -67.6008 169.0604 55.8645 -43.7874 -168.9086 78.1882 83.6778 -41.4434 -154.3466 177.5822 1.2892 86.7305 -150.6462 -35.4207 -152.6252 -30.0019 85.2235 -36.8839 85.7394 -159.0352 -76.9735 45.9284 161.3754 162.2378 -74.8603 40.5868 46.6322 169.5341 -75.0188 -34.73 87.8901 -156.9975 -157.7353 -35.1153 79.9972 87.7477 -149.6323 -34.5198 57.4986 -179.7529 -63.6663 -65.2925 57.4559 173.5425 179.6581 -57.5935 58.4931 -42.4589 81.1319 -162.6759 -165.9601 -42.3693 73.8229 79.3989 -157.0104 -40.8181 132.7597 -47.2456 -50.6872 129.3075 31.8319 149.1633 -86.0894 -144.4996 -27.1682 97.5791 179.6537 -0.8527 -0.341 179.1525 -179.5384 0.9134 0.4564 -179.0918 -0.0244 179.8724 -179.5216 0.3752 -0.2029 179.9259 179.343 -0.5282 -179.7716 0.2826 0.3324 -179.6134 179.8854 -0.1689 -0.2446 179.7011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 216 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 36 36 36 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= 10153 NPrTT= 49857 LenC2= 9393 LenP2D= 30595. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T EigKep= 7.94D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00249 0.00341 0.00452 0.00514 0.00668 0.01268 0.01360 0.01861 0.02055 0.02075 0.02101 0.02120 0.02126 0.02130 0.02136 0.02144 0.02161 0.02293 0.02443 0.03276 0.03385 0.03789 0.04146 0.04316 0.04677 0.04799 0.04971 0.05410 0.05616 0.05760 0.06120 0.06910 0.07240 0.07883 0.08502 0.08624 0.08823 0.08912 0.09127 0.09456 0.09635 0.10882 0.11102 0.12491 0.12719 0.13368 0.14972 0.15480 0.15994 0.16006 0.16020 0.16118 0.16382 0.16894 0.17477 0.20991 0.22020 0.22314 0.22965 0.23062 0.24045 0.24618 0.24996 0.25456 0.27367 0.28071 0.28142 0.28337 0.28961 0.29197 0.30806 0.31381 0.31877 0.32150 0.32418 0.32503 0.32589 0.32652 0.32809 0.32836 0.32854 0.32889 0.32916 0.33058 0.33232 0.33300 0.34386 0.34520 0.34696 0.34742 0.35377 0.37104 0.40048 0.41927 0.43070 0.43518 0.45352 0.46148 0.46698 0.48701 0.63926 1.39452 RFO step: Lambda=-3.30575308D-07. 1 2 3 0.00200572 0.00000165 0.00000000 0.00000103 0.00000034 0.00000034 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 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 A65 A66 A67 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 4.03436 3.71798 2.54111 2.82207 2.79915 2.53719 2.93747 2.93225 2.09223 2.09745 2.93502 2.09202 2.09468 2.92734 2.09584 2.09468 2.93257 2.09427 2.09093 2.08233 2.09334 2.08857 2.08429 2.82658 2.80035 2.68847 2.69203 2.07421 2.07043 2.67015 2.06880 2.66093 2.06590 2.65940 2.06673 2.66786 2.06729 2.27059 1.98878 2.02356 2.25301 1.98294 1.89711 1.92733 1.87755 1.92385 1.84931 2.02661 1.90946 1.88569 1.88214 1.90299 1.84907 2.00622 1.88794 1.91546 1.92187 1.86882 1.85810 2.00058 1.91947 1.89298 1.87647 1.90548 1.86419 1.99685 1.90841 1.84742 1.94824 1.89621 1.85890 1.97880 1.87030 1.88229 1.91769 1.92365 1.88822 1.99551 2.22055 2.06517 2.11753 2.10952 2.05613 2.01087 1.75690 1.77038 1.96397 2.00938 1.92819 2.11804 2.10548 2.05900 2.12052 2.06803 2.09463 2.07971 2.09779 2.10563 2.07862 2.10146 2.10310 2.08566 2.08433 2.11318 -0.14178 2.97398 1.79518 -0.40453 -2.40074 -1.32016 2.76332 0.76711 -1.51078 2.65345 0.62416 1.60883 -0.51012 -2.53941 3.02968 -0.18083 1.50854 -2.64005 -0.63468 -2.68500 -0.55041 1.45496 -0.66332 1.47127 -2.80654 -1.17900 0.97643 2.99693 3.00347 -1.12429 0.89622 0.99474 -3.13301 -1.11251 -0.69680 1.41952 -2.83085 -2.84572 -0.72940 1.30341 1.43733 -2.72954 -0.69672 0.88260 3.06140 -1.17711 -1.25467 0.92412 2.96880 3.01522 -1.08917 0.95552 -0.65719 1.43496 -2.76899 -2.79692 -0.70477 1.37446 1.47007 -2.72097 -0.64173 -2.90263 0.24083 0.30129 -2.83843 1.67865 -2.60391 -0.37342 -1.53428 0.46634 2.69683 -3.12433 0.05735 0.01545 -3.08606 3.12138 -0.01867 -0.01840 3.12473 -0.00164 -3.13255 3.10090 -0.03001 0.00744 -3.13136 -3.13572 0.00867 3.13719 -0.00997 -0.01513 3.12089 -3.14004 0.00712 -0.00124 -3.13727 0.00012 0.00001 -0.00002 0.00003 -0.00001 0.00012 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00004 0.00025 0.00001 0.00000 0.00000 0.00000 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0.00000 0.00001 0.00001 0.00001 0.00007 0.00004 0.00000 0.00006 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00090 -0.00009 -0.00008 -0.00011 0.00011 0.00017 0.00001 -0.00002 0.00000 -0.00004 -0.00009 0.00000 0.00002 0.00008 0.00000 0.00000 0.00003 -0.00003 0.00001 -0.00002 0.00002 0.00003 0.00001 -0.00010 -0.00029 -0.00009 -0.00006 0.00006 -0.00010 -0.00002 -0.00002 -0.00003 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 -0.00004 0.00001 0.00000 0.00012 -0.00007 0.00005 -0.00006 0.00006 0.00001 0.00003 -0.00013 0.00004 0.00010 0.00003 0.00002 -0.00006 -0.00007 -0.00005 0.00006 0.00015 -0.00007 -0.00001 -0.00016 -0.00001 0.00005 0.00008 0.00000 0.00005 0.00007 0.00012 0.00019 -0.00009 -0.00015 -0.00015 0.00009 0.00000 -0.00002 -0.00004 0.00005 -0.00009 -0.00002 0.00006 -0.00005 -0.00009 0.00000 0.00010 -0.00028 -0.00034 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0.00020 0.00014 0.00011 0.00020 0.00016 0.00013 0.00022 0.00035 0.00026 0.00040 0.00031 0.00021 0.00036 0.00030 0.00021 0.00035 -0.00084 -0.00097 -0.00097 -0.00083 -0.00096 -0.00096 -0.00086 -0.00098 -0.00098 0.00005 0.00016 0.00021 0.00004 0.00015 0.00020 0.00003 0.00014 0.00018 0.00081 0.00064 0.00087 0.00090 0.00072 0.00096 0.00085 0.00067 0.00091 0.00133 0.00208 0.00133 0.00208 0.00003 -0.00010 0.00016 0.00004 -0.00010 0.00017 0.00048 0.00079 -0.00025 0.00006 -0.00051 -0.00046 0.00021 0.00027 0.00014 0.00008 -0.00017 -0.00023 -0.00006 0.00000 -0.00012 -0.00005 -0.00012 0.00002 -0.00007 0.00008 0.00009 -0.00006 0.00002 -0.00012 0.00170 0.00003 -0.00013 -0.00016 -0.00005 0.00024 0.00005 -0.00001 -0.00002 0.00000 -0.00009 0.00000 0.00001 0.00015 0.00000 0.00001 0.00014 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00037 0.00000 0.00000 0.00002 -0.00007 0.00003 -0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00006 0.00012 -0.00006 0.00007 -0.00009 0.00011 -0.00010 0.00003 0.00003 0.00004 -0.00022 0.00008 0.00015 0.00003 -0.00001 -0.00002 -0.00009 0.00003 0.00007 0.00004 -0.00011 0.00006 -0.00011 -0.00004 -0.00001 -0.00002 0.00010 0.00010 -0.00001 0.00021 0.00009 -0.00002 -0.00011 -0.00017 -0.00004 -0.00015 -0.00003 0.00010 0.00011 0.00000 0.00008 0.00014 -0.00022 -0.00026 0.00024 0.00002 -0.00003 -0.00055 -0.00054 0.00020 0.00059 0.00013 0.00000 -0.00005 0.00005 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00107 0.00050 -0.00121 -0.00134 -0.00129 -0.00063 -0.00077 -0.00071 0.00039 0.00040 0.00048 -0.00010 -0.00009 0.00000 0.00067 0.00057 0.00071 0.00066 0.00076 0.00077 0.00072 0.00082 0.00082 0.00077 0.00086 0.00056 0.00058 0.00071 0.00046 0.00047 0.00060 0.00038 0.00040 0.00053 -0.00172 -0.00186 -0.00177 -0.00170 -0.00184 -0.00175 -0.00168 -0.00183 -0.00173 -0.00017 0.00009 -0.00020 -0.00018 0.00008 -0.00021 -0.00022 0.00004 -0.00025 0.00146 0.00131 0.00145 0.00161 0.00146 0.00159 0.00146 0.00131 0.00144 0.00097 0.00136 0.00105 0.00144 0.00016 -0.00043 0.00046 0.00007 -0.00052 0.00036 0.00018 0.00039 -0.00020 0.00002 -0.00020 -0.00016 0.00018 0.00021 0.00008 0.00009 -0.00014 -0.00012 -0.00003 0.00004 -0.00007 0.00001 -0.00002 0.00008 -0.00003 0.00006 0.00000 -0.00010 -0.00007 -0.00017 4.03606 3.71802 2.54098 2.82191 2.79910 2.53742 2.93752 2.93224 2.09221 2.09744 2.93492 2.09202 2.09469 2.92749 2.09584 2.09469 2.93271 2.09425 2.09091 2.08231 2.09333 2.08857 2.08430 2.82660 2.79998 2.68847 2.69203 2.07424 2.07036 2.67018 2.06880 2.66095 2.06588 2.65939 2.06672 2.66785 2.06729 2.27053 1.98889 2.02349 2.25308 1.98286 1.89722 1.92723 1.87759 1.92388 1.84934 2.02640 1.90954 1.88584 1.88217 1.90298 1.84904 2.00613 1.88797 1.91553 1.92191 1.86872 1.85816 2.00047 1.91942 1.89298 1.87645 1.90558 1.86428 1.99684 1.90861 1.84750 1.94822 1.89611 1.85873 1.97876 1.87015 1.88226 1.91779 1.92377 1.88822 1.99559 2.22069 2.06494 2.11727 2.10976 2.05615 2.01084 1.75635 1.76984 1.96417 2.00996 1.92832 2.11804 2.10542 2.05905 2.12050 2.06803 2.09465 2.07968 2.09780 2.10565 2.07863 2.10146 2.10310 2.08565 2.08432 2.11321 -0.14071 2.97448 1.79397 -0.40587 -2.40203 -1.32079 2.76255 0.76640 -1.51039 2.65385 0.62464 1.60874 -0.51021 -2.53941 3.03035 -0.18026 1.50926 -2.63939 -0.63392 -2.68423 -0.54969 1.45578 -0.66250 1.47204 -2.80568 -1.17844 0.97701 2.99764 3.00393 -1.12381 0.89682 0.99512 -3.13261 -1.11198 -0.69852 1.41766 -2.83262 -2.84742 -0.73124 1.30166 1.43565 -2.73136 -0.69846 0.88243 3.06148 -1.17731 -1.25485 0.92420 2.96860 3.01501 -1.08913 0.95527 -0.65572 1.43628 -2.76754 -2.79531 -0.70331 1.37606 1.47153 -2.71966 -0.64029 -2.90166 0.24219 0.30234 -2.83699 1.67881 -2.60434 -0.37296 -1.53421 0.46582 2.69720 -3.12415 0.05774 0.01525 -3.08604 3.12118 -0.01883 -0.01823 3.12494 -0.00156 -3.13246 3.10076 -0.03013 0.00741 -3.13131 -3.13578 0.00868 3.13717 -0.00989 -0.01517 3.12095 -3.14004 0.00702 -0.00132 -3.13744 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000251 0.000036 0.007451 0.002006 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.700386e-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 1 2 3 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 13 18 4 9 10 11 6 7 19 20 8 21 22 9 23 24 10 25 26 27 28 29 30 12 13 14 15 31 32 16 33 17 34 18 35 18 36 2.1349 1.9675 1.3447 1.4934 1.4812 1.3426 1.5544 1.5517 1.1072 1.1099 1.5531 1.107 1.1085 1.5491 1.1091 1.1085 1.5518 1.1082 1.1065 1.1019 1.1077 1.1052 1.103 1.4958 1.4819 1.4227 1.4246 1.0976 1.0956 1.413 1.0948 1.4081 1.0932 1.4073 1.0937 1.4118 1.094 -DE/DX = 0.0001|-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 = 0.0|-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 A65 A66 A67 4 4 9 3 6 6 6 7 7 19 5 5 5 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 3 3 3 7 7 27 3 3 3 8 8 29 4 4 12 11 11 14 1 1 1 11 11 31 12 12 16 12 12 17 14 14 18 15 15 18 2 2 16 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 10 10 11 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 12 13 13 14 15 15 11 31 32 31 32 32 16 33 33 17 34 34 18 35 35 18 36 36 16 17 17 130.0955 113.9485 115.9412 129.0878 113.6142 108.6967 110.4282 107.5758 110.2285 105.9575 116.1164 109.4039 108.0422 107.8386 109.0332 105.9436 114.9479 108.1707 109.7477 110.1151 107.0758 106.4612 114.625 109.9773 108.4599 107.514 109.1759 106.81 114.411 109.3437 105.8492 111.626 108.645 106.5072 113.3766 107.1602 107.8473 109.8756 110.2172 108.1871 114.3341 127.2284 118.3253 121.3254 120.8668 117.8077 115.2144 100.6627 101.4352 112.5275 115.1289 110.4772 121.3547 120.6348 117.9721 121.4971 118.4895 120.0134 119.1587 120.1946 120.6438 119.0963 120.4046 120.4989 119.4996 119.4235 121.0761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 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 9 10 4 4 4 10 10 10 4 4 4 9 9 9 3 3 7 7 7 19 19 19 20 20 20 6 6 6 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 4 4 13 13 4 4 4 12 12 12 11 11 15 15 11 11 14 14 12 12 33 33 12 12 34 34 14 14 35 35 15 15 36 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 4 4 9 9 9 9 9 9 10 10 10 10 10 10 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 11 11 7 27 28 7 27 28 8 29 30 8 29 30 12 13 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 3 27 28 3 27 28 3 27 28 3 29 30 3 29 30 3 29 30 14 15 14 15 1 31 32 1 31 32 16 33 16 33 17 34 17 34 18 35 18 35 18 36 18 36 2 17 2 17 2 16 2 -8.1233 170.3965 102.8562 -23.178 -137.5524 -75.6395 158.3264 43.9519 -86.5614 152.0316 35.7616 92.1795 -29.2275 -145.4975 173.5878 -10.361 86.4332 -151.2638 -36.3643 -153.8393 -31.5364 83.3632 -38.0053 84.2976 -160.8029 -67.5516 55.9454 171.7117 172.0861 -64.4168 51.3495 56.9946 -179.5084 -63.7421 -39.9237 81.3325 -162.1958 -163.0478 -41.7916 74.6801 82.3529 -156.3909 -39.9192 50.5692 175.405 -67.4433 -71.8875 52.9483 170.1 172.7596 -62.4046 54.747 -37.654 82.2173 -158.6512 -160.2519 -40.3806 78.7509 84.2288 -155.8999 -36.7684 -166.3086 13.7986 17.2626 -162.6301 96.1797 -149.193 -21.3952 -87.9078 26.7194 154.5172 -179.0107 3.2859 0.8852 -176.8182 178.842 -1.0697 -1.0544 179.0339 -0.094 -179.4818 177.6685 -1.7192 0.4262 -179.4135 -179.6634 0.4969 179.748 -0.5711 -0.8671 178.8139 -179.9108 0.408 -0.0712 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 355.9711999999998 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2S 35 H 1S 2S 36 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|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 1.21401 0.76544 1.17023 1.25234 1.21547 0.36257 0.45331 0.42032 0.03704 0.03065 0.03410 1.21275 0.78867 1.02198 1.27679 1.37353 0.23816 0.47404 0.53715 0.01095 0.01879 0.02737 1.15954 0.83065 0.84459 0.78373 0.87083 1.15776 0.93151 0.07575 0.36834 0.13768 1.15982 0.83012 0.89017 0.79275 0.86743 1.07959 0.94492 -0.07540 0.23204 0.27034 1.17428 0.81424 0.72493 0.62179 0.88463 0.89779 0.88291 0.14646 0.12826 0.08803 1.17428 0.81426 0.72404 0.62230 0.91070 0.89027 0.86347 0.18346 0.15796 0.06832 1.17430 0.81421 0.72720 0.60874 0.90676 0.86761 0.88906 0.15030 0.07531 0.16784 1.17429 0.81422 0.72771 0.60175 0.92493 0.84770 0.88922 0.19027 0.06348 0.15607 1.17439 0.81413 0.73525 0.61825 0.90433 0.91122 0.79473 0.21292 0.13328 0.11314 1.17437 0.81413 0.73514 0.61360 0.87694 0.89207 0.84721 0.16970 0.10254 0.13979 1.17433 0.81395 0.76460 0.33726 0.89808 0.86060 0.82924 -0.03817 0.07849 0.23221 1.17434 0.81386 0.75627 0.42434 0.88639 0.82268 0.90704 -0.08101 0.13196 -0.21549 1.17433 0.81410 0.71820 0.85750 0.86022 0.87854 0.90106 0.27108 0.13140 0.22020 1.17436 0.81399 0.75303 0.54218 0.89501 0.81805 0.91668 0.08319 0.21557 0.16922 1.17438 0.81395 0.75646 0.54318 0.90413 0.79496 0.91946 0.13351 0.16191 0.17629 1.17436 0.81405 0.75491 0.50431 0.90843 0.81159 0.91051 0.07601 0.12606 0.10439 1.17436 0.81405 0.75512 0.50804 0.89497 0.82230 0.91282 -0.01168 0.20053 0.10989 1.17447 0.81400 0.74921 0.65078 0.79071 0.82751 0.93999 0.00678 0.19427 0.07665 0.51552 0.28170 0.51574 0.29594 0.51631 0.28217 0.51154 0.26013 0.51201 0.27180 0.51309 0.28124 0.51378 0.28271 0.51248 0.27038 0.51631 0.25711 0.51175 0.26152 0.51442 0.28071 0.51185 0.25922 0.50525 0.18480 0.50771 0.20687 0.51849 0.24196 0.51280 0.22316 0.51433 0.23343 0.51396 0.23297 -2.2569 -0.5351 -1.6279 2.8338 -126.3401 -137.2028 -118.1699 6.3819 -1.3019 -6.5058 0.8975 -9.9652 9.0677 6.3819 -1.3019 -6.5058 -138.0561 -73.8820 -11.5747 -10.7153 -2.0656 -8.9447 -10.6821 -11.5785 -9.9660 -7.6858 -7683.4554 -2358.8776 -810.3625 567.7762 -25.7895 639.3201 -4.9446 24.7792 -0.1462 -1643.8835 -1340.4933 -494.8598 -10.5576 18.0228 177.8061 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 0 355.9711999999998 AuxInfo=1/0/N:5,6,7,8,14,15,16,17,9,10,13,12,18,11,1,2,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,17.2/rA:36BrBrNN2CCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s3s7;s3s8;s4;s11;s1s11;s12;s12;s14;s15;s2s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.936470 0.000000 4.245899 8.300279 0.000000 3.947311 6.962790 1.344699 0.000000 6.109075 10.865741 3.058584 4.145487 0.000000 6.493865 9.977760 2.927159 3.684977 1.554444 0.000000 4.655955 10.256063 2.557723 3.562519 1.551681 2.599306 0.000000 6.671795 9.390709 2.535039 3.211518 2.637055 1.553144 3.449257 0.000000 3.823549 9.385182 1.493374 2.573930 2.614400 3.235693 1.549082 3.397334 0.000000 5.699222 8.933740 1.481245 2.370513 3.039039 2.613250 3.250998 1.551848 2.521818 0.000000 3.073955 6.302027 2.426421 1.342621 4.903531 4.549783 4.018504 4.383754 3.158440 3.674037 0.000000 3.859420 4.806424 3.694875 2.386408 6.264041 5.685471 5.488496 5.335475 4.616312 4.696892 1.495760 0.000000 2.134891 7.125363 3.096491 2.531007 4.898734 4.887953 3.698168 5.146039 3.141678 4.528914 1.481881 2.556690 0.000000 3.789804 4.251158 4.925335 3.693097 7.387635 6.918202 6.442102 6.704623 5.614149 6.049640 2.544402 1.422677 2.964070 0.000000 5.203776 4.248524 4.112356 2.795344 6.712272 5.866765 6.223134 5.222208 5.337773 4.706632 2.540287 1.424561 3.850305 2.438096 0.000000 5.074885 2.928864 6.149586 4.850901 8.664947 8.060463 7.802292 7.737092 6.960790 7.135529 3.845646 2.472350 4.366845 1.412984 2.823038 0.000000 6.207226 2.931403 5.511890 4.199876 8.088172 7.167270 7.616800 6.481489 6.734592 6.027537 3.839702 2.471466 5.011467 2.824600 1.408103 2.454511 0.000000 6.139840 1.967472 6.379262 5.037965 8.957157 8.153288 8.299649 7.627081 7.426962 7.112508 4.334619 2.838965 5.203855 2.432016 2.430889 1.407293 1.411772 0.000000 6.759611 11.668834 4.108440 5.117786 1.107159 2.178409 2.161261 3.520504 3.531570 4.124923 5.742433 7.097347 5.551970 8.146662 7.595846 9.429708 8.949905 9.771690 0.000000 6.606172 11.447885 3.327303 4.576340 1.109920 2.202861 2.197867 2.763006 2.857604 2.968354 5.500264 6.858179 5.616135 8.037850 7.223118 9.308296 8.605291 9.543996 1.770144 0.000000 7.544165 10.681897 4.015488 4.708737 2.187525 1.107048 3.490845 2.165928 4.303879 3.520048 5.550290 6.597026 5.874614 7.823620 6.672533 8.905981 7.901926 8.925340 2.347095 2.700130 0.000000 5.983927 9.245174 2.909322 3.323674 2.170779 1.108457 2.658168 2.182617 3.295904 3.042155 3.926666 4.996359 4.175047 6.142777 5.271548 7.270354 6.540788 7.426195 2.651348 3.079794 1.768726 0.000000 4.399942 9.806771 2.923002 3.562420 2.170503 2.794563 1.109069 3.838624 2.193487 3.824890 3.709485 5.117186 3.159429 5.951007 5.951363 7.300093 7.295688 7.871150 2.499024 3.097463 3.616622 2.410943 0.000000 4.841384 11.138676 3.469817 4.503871 2.190587 3.543237 1.108456 4.430006 2.153307 4.150661 4.849582 6.341194 4.304126 7.177873 7.180642 8.571653 8.569588 9.174037 2.436586 2.558839 4.302374 3.680761 1.776351 0.000000 7.636843 10.257238 3.433177 4.207675 3.072196 2.194671 4.154937 1.108242 4.159394 2.161379 5.437927 6.356798 6.213511 7.746372 6.135777 8.742164 7.338868 8.550865 3.835944 2.854661 2.390746 3.072781 4.691929 5.004845 0.000000 6.943937 8.658066 2.986662 3.202081 3.540559 2.173669 4.230534 1.106472 4.114238 2.181864 4.291203 4.973462 5.228581 6.355011 4.635496 7.246502 5.782691 6.988518 4.333899 3.827113 2.580118 2.375449 4.392085 5.284892 1.778126 0.000000 2.775061 9.082979 2.129446 2.755964 3.565410 4.191053 2.207278 4.386658 1.101920 3.422124 2.894879 4.329719 2.543434 5.102215 5.283423 6.485618 6.626655 7.127978 4.356130 3.885774 5.262719 4.046516 2.511582 2.523478 5.211755 4.978427 0.000000 4.456463 10.109664 2.088265 3.301144 2.913772 3.724785 2.173471 3.675010 1.107746 2.615065 4.046696 5.433035 4.133866 6.451267 6.048254 7.765015 7.427865 8.176428 3.837641 2.721240 4.720939 4.062073 3.091840 2.430585 4.189290 4.540251 1.770590 0.000000 6.019367 9.884621 2.093238 3.233464 3.008301 3.050526 3.278863 2.189971 2.549116 1.105223 4.473075 5.590283 5.155766 6.887453 5.686015 8.019553 7.004228 8.056852 4.071710 2.557077 3.880826 3.712064 4.111339 3.950622 2.374102 3.066678 3.506884 2.175006 0.000000 6.043218 8.369638 2.100486 2.472321 4.130430 3.527611 4.291318 2.192662 3.367933 1.102961 3.803230 4.524068 4.924797 5.906605 4.260775 6.841781 5.471199 6.645723 5.205095 4.024029 4.339137 3.853676 4.789928 5.187654 2.626512 2.388339 4.095065 3.408348 1.788575 0.000000 2.574820 6.753928 4.096434 3.376709 5.690023 5.574516 4.539335 5.930659 4.186407 5.473508 2.155714 2.683267 1.097627 2.652752 4.018536 3.950053 4.974206 4.930737 6.226843 6.507009 6.471229 4.715235 3.808174 5.114739 7.026228 5.879834 3.591299 5.206115 6.174145 5.827580 0.000000 2.585655 8.123916 2.899463 2.786844 4.035628 4.229697 2.764341 4.759096 2.574029 4.294807 2.185243 3.483438 1.095622 4.027319 4.642204 5.416399 5.887012 6.194377 4.585467 4.817869 5.189880 3.555847 2.123496 3.321287 5.794109 5.004778 2.101267 3.630426 4.814647 4.918603 1.801828 0.000000 3.054826 5.083736 5.142886 4.072470 7.432761 7.167830 6.313210 7.131579 5.545479 6.427693 2.779246 2.193128 2.636396 1.094764 3.441187 2.155491 3.918391 3.412183 8.125532 8.111594 8.106703 6.374518 5.769824 6.913576 8.197522 6.916325 4.860415 6.398110 7.170931 6.429714 2.162050 3.696568 0.000000 5.637226 5.103380 3.610680 2.442710 6.135972 5.181076 5.861562 4.348056 4.995859 3.904060 2.732661 2.170310 4.172713 3.425674 1.093229 3.916222 2.172074 3.425014 7.059237 6.559866 5.943041 4.727515 5.720286 6.874783 5.184949 3.708336 5.159720 5.619167 4.914406 3.360201 4.539305 4.770737 4.344548 0.000000 5.428953 3.033358 7.083463 5.821324 9.540646 9.007747 8.587601 8.763054 7.774135 8.143491 4.721764 3.460370 4.999985 2.178770 3.916617 1.093665 3.446321 2.178426 10.263991 10.211926 9.856685 8.180367 8.033194 9.286640 9.784944 8.297591 7.196216 8.585248 8.996603 7.883835 4.438453 6.054043 2.476781 5.009758 0.000000 7.223867 3.033175 6.087158 4.846206 8.597861 7.551931 8.289483 6.721166 7.417330 6.366489 4.715940 3.461253 5.977668 3.918564 2.176863 3.444986 1.093965 2.181174 9.472365 9.056368 8.198856 7.002628 8.026598 9.286083 7.468935 5.920327 7.425564 8.045459 7.348142 5.684981 5.990845 6.789211 5.012270 2.508614 4.349610 0.000000 0.3626342 0.1059174 0.0850423 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= 213 213 213 213 213 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10153 NPrTT= 49857 LenC2= 9295 LenP2D= 30069. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T EigKep= 7.52D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 212 212 213 213 213 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -679.252183907847 -679.329925980932 -0.077742073084 -679.543154979135 -0.213228998203 -679.537810485898 0.005344493237 -679.548278916989 -0.010468431092 -679.549568200527 -0.001289283537 -679.549838856184 -0.000270655657 -679.549846433602 -0.000007577417 -679.549847353032 -0.000000919431 -679.549847586714 -0.000000233682 -679.549847607722 -0.000000021008 -679.549847608834 -0.000000001112 -679.549847609054 -0.000000000220 -679.549847609040 0.000000000014 -679.549847609047 -0.000000000007 -679.549847609 15 6.590426604440e+02 -4.071017814485e+03 1.481047973112e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339686. IVT= 163810 IEndB= 163810 NGot= 939524096 MDV= 654436031 LenX= 654436031 LenY= 654388066 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.87951363e-01 -2.10518241e-01 -6.40477445e-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 35 35 7 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 1 1 1 1 0.002309776 0.072452114 0.017785630 0.017375206 -0.008582886 0.000672098 -0.032420056 -0.058417381 -0.015655170 0.000215953 -0.025565677 0.023503394 -0.003778136 -0.007084889 -0.005083023 0.003629243 -0.010258288 0.000269357 0.001191562 -0.001674784 -0.004011351 0.009667422 -0.006258963 0.008293674 0.002385962 0.018779908 -0.001502474 -0.000401732 0.016360266 0.003982259 0.017931403 0.010482561 -0.016721801 -0.014879011 0.004009638 0.002171501 0.005386839 -0.011023483 -0.012628828 0.000486018 0.004431649 -0.002760904 -0.004090404 -0.003919769 0.006544634 0.006018150 0.001475592 -0.009688739 -0.000700122 -0.004518370 0.010843755 -0.000061382 0.000477910 -0.001552865 0.000880712 0.000054862 -0.000546392 -0.002024942 0.001488721 0.000160283 -0.000302548 -0.000209923 0.001425808 -0.002938431 0.001416819 -0.000615250 -0.000821608 -0.000200059 0.001009481 -0.000559005 0.004113573 -0.000515126 -0.001303983 0.002965353 0.000587232 -0.002126262 0.000788988 -0.000956803 -0.001079572 -0.000297990 0.002119460 0.003293508 -0.001850271 -0.000163828 0.004465642 0.000427846 -0.001440572 -0.002887267 -0.001517956 -0.002847591 -0.002991107 -0.002488204 0.001755207 -0.003211735 0.003230560 -0.000802407 -0.001104733 0.001962498 -0.003832024 -0.001202338 0.000491403 0.000155380 0.001997626 -0.000667299 -0.001241813 0.001649354 -0.000874069 0.001287808 0.072452114 0.011692676 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -679.612415049242 -679.612433444793 -0.000018395550 -679.612432182867 0.000001261925 -679.612433553742 -0.000001370874 -679.612433590189 -0.000000036448 -679.612433595641 -0.000000005452 -679.612433596280 -0.000000000639 -679.612433596311 -0.000000000031 -679.612433596309 0.000000000002 -679.612433596 9 6.583827004561e+02 -4.007814961799e+03 1.449421667852e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339686. IVT= 163810 IEndB= 163810 NGot= 939524096 MDV= 654436031 LenX= 654436031 LenY= 654388066 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.075058 -14.048060 -9.956836 -9.955157 -9.950534 -9.948968 -9.944552 -9.922946 -9.917881 -9.914497 -9.914317 -9.911893 -9.910258 -9.910055 -9.907928 -9.906655 -0.950970 -0.810344 -0.788678 -0.751174 -0.736063 -0.724493 -0.721170 -0.685242 -0.681799 -0.649891 -0.626625 -0.621515 -0.584701 -0.553016 -0.540740 -0.520638 -0.499882 -0.481317 -0.456347 -0.445430 -0.434361 -0.430902 -0.416344 -0.406594 -0.401938 -0.397806 -0.386610 -0.382203 -0.379554 -0.371464 -0.359177 -0.352868 -0.338244 -0.335895 -0.321334 -0.317253 -0.310190 -0.309586 -0.302267 -0.295546 -0.289857 -0.273255 -0.248083 -0.242855 -0.238185 -0.233290 -0.230913 -0.221644 -0.179321 -0.096120 -0.053656 -0.041537 -0.039497 0.007755 0.034724 0.041128 0.050747 0.053730 0.060109 0.063475 0.065121 0.072982 0.079715 0.090640 0.091888 0.092780 0.105620 0.108159 0.113445 0.120230 0.122681 0.128650 0.133019 0.145552 0.154991 0.158213 0.158880 0.166067 0.170704 0.175911 0.181300 0.184673 0.196298 0.201010 0.212266 0.214092 0.217294 0.227932 0.231620 0.239449 0.250095 0.263478 0.270570 0.276919 0.283999 0.294650 0.298689 0.300722 0.306408 0.310095 0.314271 0.323647 0.335096 0.337714 0.345079 0.346636 0.354044 0.361530 0.362523 0.371057 0.372373 0.379920 0.390111 0.393669 0.399325 0.404196 0.408359 0.411236 0.419015 0.424320 0.432054 0.439530 0.441383 0.447842 0.458036 0.466612 0.475135 0.477708 0.486542 0.500328 0.516765 0.518435 0.521657 0.526921 0.556118 0.560982 0.571759 0.586163 0.615840 0.624288 0.661424 0.665631 0.675735 0.689647 0.714102 0.724097 0.762554 0.778902 0.801198 0.858875 0.871536 0.885125 0.909954 0.927856 0.949852 0.962555 0.967857 0.973554 0.980185 0.989095 1.008285 1.013678 1.046802 1.057783 1.078367 1.097194 1.098686 1.117492 1.129310 1.134325 1.158605 1.174313 1.184140 1.211640 1.248686 1.256485 1.279139 1.325759 1.369728 1.384310 1.460064 1.462315 1.509604 1.547665 6.291310 7.504726 22.293446 22.448874 22.496234 22.525444 22.568396 22.570765 22.580959 22.617953 22.635414 22.654520 22.665430 22.688123 22.702081 22.778200 31.417493 31.554029 22.047954 22.045836 15.957178 15.957370 15.955950 15.957562 15.957590 15.954816 15.958028 15.954640 15.954869 15.958551 15.954367 15.958152 15.958602 15.954389 2.022111 1.654417 1.405486 1.188585 0.977020 1.165612 1.340515 1.344600 1.596203 1.438770 1.487590 1.475445 1.476249 1.458312 1.494500 1.341320 1.348588 1.161633 1.180266 1.163540 1.152524 1.056465 1.106383 1.280155 1.365948 1.192973 1.144343 1.137941 1.162640 1.155851 1.138559 1.193688 1.203733 0.925746 1.198527 1.323957 1.307017 1.349298 1.244229 1.240805 1.203678 0.970302 0.789045 1.144354 0.765107 1.298449 1.111757 1.262319 1.558945 1.633487 1.463941 1.393162 1.416345 1.496282 0.492532 0.463967 0.369034 0.963158 0.508172 0.547237 0.644812 1.255620 1.078501 1.121707 1.333593 1.102679 1.124398 1.455349 1.282127 1.199297 1.277265 1.203634 1.440007 1.435667 1.232756 1.479861 1.293337 1.281240 1.373845 1.224696 1.191868 1.227938 1.425285 1.152972 1.345855 0.977996 1.460144 1.474452 1.572746 1.202257 1.501874 1.258236 1.490455 1.479373 1.347823 1.266891 1.646084 1.160323 1.406340 1.479258 1.520061 1.430912 1.358075 2.129553 2.149024 1.473390 1.424473 1.828745 1.524245 1.375160 1.546006 1.887469 1.963049 2.255333 1.887485 2.454613 2.215538 1.755598 1.645550 1.885176 1.840182 2.059723 1.614852 1.891962 1.430833 1.707587 1.724379 1.851095 1.920527 1.919392 1.627830 1.598910 1.755525 1.764158 1.886108 2.417083 1.790353 2.398018 2.227549 3.108419 2.220854 1.976513 2.133573 1.979025 2.116446 2.454397 1.889231 2.297932 2.297080 2.883635 2.739353 2.732142 2.879605 2.806399 2.950819 3.042397 2.960638 2.961585 3.046029 3.000715 2.954541 2.939621 2.838176 3.022911 2.595042 2.662144 2.714019 2.752952 2.696327 2.702225 2.865497 2.719817 2.744987 2.641621 2.695863 2.836130 3.042792 2.983819 2.907297 2.839409 2.922360 3.178546 3.303456 3.799980 3.100693 3.366928 57.402573 57.418957 57.407750 57.411937 57.405401 57.400097 57.398588 57.392994 57.394971 57.384479 57.369641 57.386724 57.396942 57.380838 80.094441 80.043906 6.583827004562D+02 PT7178.500S 2018-03-29T14:11:44.000+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 Br Br N 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 H H H H 0.044513 0.019811 -0.160399 0.008211 -0.363329 -0.409071 -0.381324 -0.389649 -0.411629 -0.365483 0.049412 0.379627 -0.826621 -0.381269 -0.378236 -0.184629 -0.180401 -0.224370 0.202773 0.188312 0.201524 0.228321 0.216188 0.205677 0.203512 0.217137 0.226579 0.226734 0.204871 0.228936 0.309947 0.285420 0.239550 0.264043 0.252240 0.253070 0.00000 -9.94897 -9.94455 -9.92295 -9.91788 -9.91450 -9.91432 -9.91189 -9.91026 -9.91005 -9.90793 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-0.47329 -0.02610 -0.34285 -0.37276 -0.33302 -0.52267 0.96010 -1.01127 0.49868 1.03476 1.61741 -2.05342 -1.04414 -0.46360 0.12861 1.19446 0.84628 -0.15908 -1.09940 -0.08200 0.08434 0.11659 0.30519 0.22479 -0.28700 0.53483 -0.78568 0.36921 -0.08403 0.04643 -0.71135 0.14807 -2.31359 0.68162 -0.48575 0.03320 -0.15033 0.18761 -0.43713 -0.02699 -0.11671 -0.18434 0.87350 0.74275 1.06689 -1.99629 1.96318 -1.20665 0.44767 0.48693 1.50302 2.33778 0.85892 0.08479 0.11333 -0.06251 -0.78685 -0.06748 0.01741 0.07191 0.00365 -0.11979 -0.00478 -0.09556 0.01905 0.00625 -0.00711 -0.00258 0.03733 0.03461 0.09575 0.01744 -0.01040 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|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 1.21607 0.76684 1.33827 0.95733 1.33995 0.56527 0.24044 0.58171 0.04008 0.02143 0.03171 1.21361 0.78275 0.98085 1.34354 1.33651 0.21922 0.54226 0.52586 0.01073 0.02442 0.02672 1.15925 0.83108 0.82856 0.70759 0.89685 1.10399 1.03286 0.03633 0.30614 0.19786 1.15978 0.83021 0.88973 0.75910 0.86696 0.92264 1.10875 -0.06653 0.28249 0.26332 1.17431 0.81425 0.72336 0.63599 0.88166 0.86421 0.90524 0.14739 0.08401 0.14356 1.17431 0.81427 0.72365 0.63159 0.89774 0.88953 0.86344 0.14818 0.13940 0.10180 1.17432 0.81424 0.72690 0.61619 0.88911 0.88634 0.87610 0.13770 0.11354 0.14433 1.17432 0.81424 0.72795 0.60972 0.91629 0.86085 0.87486 0.19438 0.10844 0.11755 1.17433 0.81417 0.73427 0.64900 0.88671 0.87513 0.87248 0.14299 0.12979 0.13932 1.17435 0.81415 0.73947 0.61395 0.91251 0.88070 0.83496 0.16973 0.09825 0.12280 1.17429 0.81414 0.75392 0.33579 0.87818 0.85435 0.86147 -0.05197 0.22092 0.01837 1.17439 0.81389 0.75556 0.46820 0.89663 0.81966 0.87502 -0.13551 0.05355 -0.07137 1.17447 0.81402 0.72574 0.86528 0.97563 0.68357 0.92469 0.33650 0.18310 0.17325 1.17437 0.81401 0.75107 0.56784 0.90762 0.82687 0.88233 0.00620 0.21014 0.21043 1.17438 0.81402 0.75365 0.55059 0.93402 0.80724 0.87053 0.11977 0.18840 0.15010 1.17438 0.81406 0.75445 0.52422 0.93668 0.81604 0.86395 0.08383 0.15668 0.08420 1.17439 0.81407 0.75428 0.52345 0.90476 0.82559 0.88537 -0.08305 0.20875 0.18385 1.17454 0.81401 0.74949 0.65540 0.76765 0.85873 0.89470 -0.01201 0.19235 0.11580 0.51438 0.27406 0.51300 0.29565 0.51478 0.27673 0.51355 0.28085 0.51475 0.28572 0.51166 0.26712 0.51321 0.27681 0.51369 0.26389 0.51114 0.21717 0.51361 0.26301 0.51665 0.27751 0.51207 0.24472 0.50998 0.18690 0.51453 0.19033 0.51509 0.23273 0.51216 0.22004 0.51289 0.23831 0.51309 0.24152 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 Br Br N 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 H H H H -0.099109 -0.006473 -0.100511 -0.016446 -0.373986 -0.383908 -0.378767 -0.398587 -0.418176 -0.360858 0.140532 0.349983 -0.856247 -0.350876 -0.362700 -0.208490 -0.191445 -0.210654 0.211569 0.191349 0.208493 0.205605 0.199527 0.221218 0.209981 0.222412 0.271685 0.223378 0.205845 0.243212 0.303117 0.295142 0.252181 0.267803 0.248807 0.245392 0.00000 -2.64579264e+00 -9.20102138e-01 3.78393350e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.7249 -2.3387 0.0962 7.1206 -125.7008 -135.8177 -124.7463 2.1705 -5.5038 1.6814 3.0541 -7.0628 4.0087 2.1705 -5.5038 1.6814 -286.1263 -109.8849 46.0195 -62.5027 -10.6797 -11.9391 -56.1962 -48.6064 31.8666 -9.5039 -8935.8549 -1665.4628 -1413.4882 55.4060 -588.4397 -4.2615 532.1117 -472.4516 514.0471 -1718.9617 -1654.3545 -544.6116 118.3839 -155.2181 -9.8522 0 -679.6124336 6.843E-9 3.03E-5 2.2706743,-5.2510076,2.9803333,1.6136821,-4.0919466,1.250101 C01 [X(C14H18Br2N2)] -2.6457926 -0.9201021 0.0378393 @ 0.000037645 0.000106228 -0.000075359 0.000007760 -0.000004055 0.000000212 0.000055020 -0.000122689 0.000111527 -0.000088978 0.000067241 0.000005486 -0.000006963 -0.000000120 0.000002280 0.000005956 -0.000016922 -0.000007074 -0.000021246 -0.000030503 -0.000013685 0.000018193 -0.000022955 -0.000016208 0.000010817 0.000002345 -0.000014543 -0.000043775 0.000047052 0.000015655 0.000015079 -0.000045248 -0.000056751 -0.000070185 -0.000024863 -0.000009637 0.000052495 -0.000014071 0.000092436 0.000008581 -0.000000197 -0.000038355 0.000022359 -0.000011491 0.000016157 0.000011433 -0.000002855 0.000000996 -0.000009840 0.000001688 -0.000005760 0.000010282 0.000005039 -0.000005463 0.000000063 0.000002529 0.000002916 -0.000002989 0.000001933 0.000006328 0.000001994 -0.000004903 0.000004634 0.000001279 0.000003292 0.000005648 0.000014091 0.000003521 0.000006297 -0.000003503 0.000009748 0.000008129 -0.000006117 0.000017079 0.000002475 -0.000009951 -0.000003012 -0.000004594 -0.000042344 -0.000001521 0.000010342 0.000004987 0.000008086 -0.000002462 0.000009959 0.000007839 -0.000012085 0.000014899 -0.000000756 -0.000005293 0.000004746 -0.000000618 -0.000008912 0.000001717 0.000006681 -0.000007390 -0.000011030 0.000014710 0.000007427 0.000002755 0.000003449 -0.000005988 -0.000000579 0.000002439 -0.000008673 0.000005389 -0.000004122 -0.000000715 355.9711999999998 AuxInfo=1/0/N:5,6,7,8,14,15,16,17,9,10,13,12,18,11,1,2,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,17.2/rA:36BrBrNN2CCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s3s7;s3s8;s4;s11;s1s11;s12;s12;s14;s15;s2s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000284684 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H18Br2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 355.9711999999998 0 1 AuxInfo=1/0/N:5,6,7,8,14,15,16,17,9,10,13,12,18,11,1,2,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,17.2/rA:36BrBrNN2CCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s3s7;s3s8;s4;s11;s1s11;s12;s12;s14;s15;s2s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7176.inp" -scrdir="/scratch/" chk=000284684-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000284684 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 79 79 14 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 1 1 1 1 78.9183361 78.9183361 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 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 1.0078250 1.0078250 3 3 2 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 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 (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| 0.000333 0.000089 0.084500 0.028659 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.345554e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1220.3981489061 218 494 218 65 65 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 36 36 36 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 0 355.9711999999998 AuxInfo=1/0/N:5,6,7,8,14,15,16,17,9,10,13,12,18,11,1,2,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,17.2/rA:36BrBrNN2CCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s3s7;s3s8;s4;s11;s1s11;s12;s12;s14;s15;s2s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.936470 0.000000 4.245899 8.300279 0.000000 3.947311 6.962791 1.344699 0.000000 6.109076 10.865742 3.058584 4.145487 0.000000 6.493865 9.977760 2.927159 3.684976 1.554444 0.000000 4.655955 10.256063 2.557723 3.562519 1.551682 2.599306 0.000000 6.671795 9.390709 2.535039 3.211517 2.637055 1.553143 3.449258 0.000000 3.823549 9.385181 1.493373 2.573930 2.614401 3.235694 1.549083 3.397334 0.000000 5.699223 8.933740 1.481245 2.370512 3.039039 2.613249 3.250998 1.551848 2.521818 0.000000 3.073955 6.302027 2.426421 1.342621 4.903531 4.549782 4.018504 4.383754 3.158440 3.674037 0.000000 3.859421 4.806425 3.694874 2.386408 6.264041 5.685471 5.488496 5.335474 4.616311 4.696891 1.495760 0.000000 2.134891 7.125363 3.096490 2.531007 4.898734 4.887953 3.698168 5.146038 3.141678 4.528914 1.481880 2.556690 0.000000 3.789804 4.251158 4.925335 3.693096 7.387635 6.918201 6.442102 6.704622 5.614148 6.049639 2.544401 1.422677 2.964070 0.000000 5.203776 4.248523 4.112356 2.795345 6.712272 5.866765 6.223135 5.222208 5.337773 4.706632 2.540287 1.424560 3.850305 2.438095 0.000000 5.074884 2.928864 6.149585 4.850901 8.664948 8.060463 7.802292 7.737092 6.960790 7.135529 3.845646 2.472350 4.366845 1.412985 2.823038 0.000000 6.207227 2.931403 5.511891 4.199876 8.088173 7.167269 7.616800 6.481489 6.734592 6.027536 3.839703 2.471466 5.011467 2.824600 1.408103 2.454512 0.000000 6.139841 1.967471 6.379262 5.037965 8.957157 8.153288 8.299649 7.627081 7.426962 7.112508 4.334619 2.838966 5.203855 2.432016 2.430889 1.407294 1.411772 0.000000 6.759612 11.668835 4.108440 5.117786 1.107158 2.178410 2.161261 3.520504 3.531571 4.124923 5.742433 7.097347 5.551970 8.146662 7.595846 9.429708 8.949905 9.771690 0.000000 6.606172 11.447885 3.327303 4.576340 1.109920 2.202861 2.197867 2.763006 2.857604 2.968355 5.500265 6.858178 5.616135 8.037850 7.223119 9.308296 8.605292 9.543997 1.770144 0.000000 7.544166 10.681897 4.015487 4.708736 2.187524 1.107048 3.490845 2.165927 4.303879 3.520047 5.550290 6.597026 5.874614 7.823619 6.672533 8.905981 7.901926 8.925340 2.347095 2.700130 0.000000 5.983927 9.245174 2.909321 3.323674 2.170779 1.108458 2.658168 2.182616 3.295905 3.042154 3.926666 4.996358 4.175047 6.142776 5.271548 7.270354 6.540788 7.426195 2.651348 3.079795 1.768726 0.000000 4.399942 9.806771 2.923002 3.562420 2.170504 2.794563 1.109069 3.838624 2.193488 3.824890 3.709485 5.117186 3.159429 5.951006 5.951363 7.300093 7.295689 7.871150 2.499024 3.097463 3.616622 2.410943 0.000000 4.841383 11.138676 3.469816 4.503870 2.190588 3.543238 1.108456 4.430006 2.153307 4.150660 4.849581 6.341193 4.304125 7.177872 7.180642 8.571653 8.569588 9.174037 2.436587 2.558839 4.302373 3.680761 1.776351 0.000000 7.636843 10.257239 3.433177 4.207675 3.072195 2.194671 4.154937 1.108242 4.159394 2.161379 5.437927 6.356798 6.213511 7.746372 6.135778 8.742164 7.338869 8.550865 3.835943 2.854661 2.390745 3.072781 4.691929 5.004845 0.000000 6.943937 8.658066 2.986663 3.202081 3.540559 2.173669 4.230535 1.106472 4.114239 2.181864 4.291204 4.973462 5.228581 6.355011 4.635496 7.246502 5.782691 6.988518 4.333900 3.827114 2.580118 2.375449 4.392085 5.284892 1.778127 0.000000 2.775062 9.082979 2.129446 2.755964 3.565411 4.191053 2.207278 4.386658 1.101920 3.422124 2.894879 4.329719 2.543434 5.102215 5.283423 6.485618 6.626655 7.127978 4.356131 3.885775 5.262720 4.046516 2.511583 2.523478 5.211755 4.978428 0.000000 4.456463 10.109664 2.088265 3.301144 2.913773 3.724785 2.173471 3.675010 1.107747 2.615065 4.046696 5.433035 4.133867 6.451267 6.048254 7.765015 7.427865 8.176429 3.837642 2.721240 4.720939 4.062074 3.091841 2.430585 4.189290 4.540252 1.770590 0.000000 6.019368 9.884621 2.093239 3.233464 3.008301 3.050526 3.278864 2.189971 2.549117 1.105223 4.473075 5.590283 5.155767 6.887452 5.686015 8.019553 7.004228 8.056852 4.071710 2.557078 3.880825 3.712064 4.111340 3.950622 2.374101 3.066678 3.506884 2.175006 0.000000 6.043218 8.369638 2.100487 2.472321 4.130431 3.527611 4.291319 2.192662 3.367934 1.102961 3.803230 4.524068 4.924797 5.906604 4.260775 6.841780 5.471198 6.645722 5.205095 4.024030 4.339136 3.853675 4.789929 5.187654 2.626512 2.388339 4.095065 3.408348 1.788576 0.000000 2.574820 6.753927 4.096434 3.376709 5.690024 5.574516 4.539336 5.930659 4.186407 5.473508 2.155714 2.683267 1.097628 2.652752 4.018536 3.950053 4.974206 4.930737 6.226844 6.507010 6.471230 4.715235 3.808174 5.114739 7.026229 5.879835 3.591299 5.206116 6.174146 5.827580 0.000000 2.585656 8.123916 2.899463 2.786844 4.035629 4.229697 2.764341 4.759095 2.574029 4.294807 2.185242 3.483437 1.095622 4.027318 4.642204 5.416398 5.887012 6.194377 4.585468 4.817869 5.189879 3.555847 2.123497 3.321286 5.794109 5.004779 2.101268 3.630427 4.814648 4.918603 1.801829 0.000000 3.054826 5.083735 5.142886 4.072470 7.432762 7.167831 6.313211 7.131579 5.545479 6.427694 2.779247 2.193129 2.636396 1.094764 3.441187 2.155491 3.918392 3.412184 8.125533 8.111595 8.106704 6.374518 5.769825 6.913576 8.197523 6.916325 4.860415 6.398111 7.170932 6.429714 2.162050 3.696568 0.000000 5.637227 5.103380 3.610681 2.442711 6.135972 5.181076 5.861563 4.348056 4.995859 3.904060 2.732661 2.170310 4.172714 3.425674 1.093230 3.916222 2.172074 3.425014 7.059238 6.559867 5.943041 4.727515 5.720287 6.874783 5.184949 3.708336 5.159721 5.619168 4.914406 3.360201 4.539305 4.770737 4.344549 0.000000 5.428953 3.033357 7.083463 5.821324 9.540646 9.007746 8.587601 8.763053 7.774135 8.143491 4.721764 3.460370 4.999985 2.178771 3.916616 1.093664 3.446321 2.178426 10.263991 10.211926 9.856684 8.180367 8.033194 9.286639 9.784944 8.297591 7.196215 8.585248 8.996603 7.883834 4.438452 6.054043 2.476781 5.009758 0.000000 7.223867 3.033176 6.087158 4.846207 8.597861 7.551931 8.289483 6.721165 7.417330 6.366489 4.715940 3.461254 5.977668 3.918565 2.176863 3.444987 1.093965 2.181175 9.472365 9.056368 8.198856 7.002628 8.026598 9.286082 7.468935 5.920327 7.425565 8.045459 7.348142 5.684980 5.990845 6.789211 5.012271 2.508613 4.349611 0.000000 C14H18Br2N2 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 0 355.9711999999998 AuxInfo=1/0/N:5,6,7,8,14,15,16,17,9,10,13,12,18,11,1,2,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,12.3,13.3,14.3,17.2/rA:36BrBrNN2CCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s3s7;s3s8;s4;s11;s1s11;s12;s12;s14;s15;s2s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3626341 0.1059174 0.0850423 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= 10153 NPrTT= 49857 LenC2= 9295 LenP2D= 30069. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 218 RedAO= T EigKep= 7.52D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 212 212 212 212 213 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -679.323760994046 -679.349296316771 -0.025535322725 -679.497656565785 -0.148360249014 -679.026319721656 0.471336844129 -679.561009603161 -0.534689881505 -679.609851788912 -0.048842185751 -679.612031272663 -0.002179483751 -679.612397050875 -0.000365778212 -679.612461291854 -0.000064240979 -679.612469854061 -0.000008562207 -679.612471187436 -0.000001333375 -679.612471263296 -0.000000075860 -679.612471266882 -0.000000003587 -679.612471267416 -0.000000000533 -679.612471267555 -0.000000000139 -679.612471267511 0.000000000045 -679.612471268 16 6.583826915530e+02 -4.007815429432e+03 1.449422117705e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340046. IVT= 164170 IEndB= 164170 NGot= 939524096 MDV= 654435671 LenX= 654435671 LenY= 654387706 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523514 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290186675. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 110 vectors produced by pass 0 Test12= 9.95D-15 1.00D-09 XBig12= 7.97D+02 1.70D+01. AX will form 110 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.95D-15 1.00D-09 XBig12= 2.24D+02 2.26D+00. 108 vectors produced by pass 2 Test12= 9.95D-15 1.00D-09 XBig12= 1.03D+00 1.91D-01. 108 vectors produced by pass 3 Test12= 9.95D-15 1.00D-09 XBig12= 1.20D-03 5.78D-03. 63 vectors produced by pass 4 Test12= 9.95D-15 1.00D-09 XBig12= 1.47D-07 5.33D-05. 6 vectors produced by pass 5 Test12= 9.95D-15 1.00D-09 XBig12= 7.55D-12 2.58D-07. 3 vectors produced by pass 6 Test12= 9.95D-15 1.00D-09 XBig12= 1.33D-15 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 506 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.023 -12.330 225.435 -11.430 10.807 118.458 554.877 -61.027 460.986 -53.558 52.287 212.086 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2967.900S 2018-03-29T14:24:25.000+02:00 -14.07506 -14.04804 -9.95683 -9.95516 -9.95052 -9.94898 -9.94454 -9.92294 -9.91788 -9.91449 -9.91431 -9.91190 -9.91025 -9.91005 -9.90793 -9.90665 -0.95096 -0.81034 -0.78867 -0.75117 -0.73606 -0.72449 -0.72117 -0.68524 -0.68180 -0.64989 -0.62662 -0.62151 -0.58470 -0.55301 -0.54074 -0.52063 -0.49988 -0.48131 -0.45635 -0.44543 -0.43436 -0.43090 -0.41634 -0.40659 -0.40193 -0.39780 -0.38660 -0.38220 -0.37955 -0.37146 -0.35917 -0.35286 -0.33824 -0.33589 -0.32133 -0.31725 -0.31019 -0.30958 -0.30227 -0.29554 -0.28985 -0.27326 -0.24809 -0.24285 -0.23818 -0.23328 -0.23091 -0.22164 -0.17931 -0.09612 -0.05365 -0.04154 -0.03949 0.00776 0.03478 0.04118 0.05075 0.05374 0.06016 0.06352 0.06515 0.07299 0.07974 0.09065 0.09189 0.09278 0.10563 0.10816 0.11345 0.12024 0.12268 0.12865 0.13303 0.14556 0.15500 0.15822 0.15889 0.16607 0.17071 0.17592 0.18130 0.18468 0.19630 0.20101 0.21227 0.21413 0.21730 0.22794 0.23163 0.23947 0.25010 0.26348 0.27057 0.27693 0.28401 0.29465 0.29869 0.30072 0.30642 0.31010 0.31428 0.32366 0.33514 0.33772 0.34508 0.34664 0.35402 0.36154 0.36255 0.37106 0.37239 0.37995 0.39011 0.39368 0.39933 0.40419 0.40837 0.41122 0.41904 0.42429 0.43204 0.43951 0.44138 0.44783 0.45804 0.46656 0.47511 0.47770 0.48654 0.50033 0.51677 0.51841 0.52167 0.52692 0.55610 0.56099 0.57176 0.58618 0.61584 0.62429 0.66143 0.66564 0.67576 0.68961 0.71407 0.72408 0.76248 0.77888 0.80118 0.85888 0.87152 0.88512 0.90997 0.92786 0.94987 0.96255 0.96787 0.97359 0.98021 0.98908 1.00828 1.01368 1.04678 1.05777 1.07837 1.09720 1.09868 1.11750 1.12933 1.13433 1.15860 1.17432 1.18413 1.21164 1.24870 1.25647 1.27915 1.32577 1.36974 1.38432 1.46006 1.46232 1.50961 1.54769 6.29136 7.50477 22.29345 22.44887 22.49624 22.52545 22.56840 22.57077 22.58096 22.61796 22.63542 22.65452 22.66543 22.68813 22.70209 22.77821 31.41750 31.55404 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 Br Br N 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 H H H H -0.099086 -0.006413 -0.100635 -0.016494 -0.373983 -0.384146 -0.378588 -0.398560 -0.418479 -0.360567 0.140710 0.349808 -0.856285 -0.350777 -0.362651 -0.208493 -0.191405 -0.210758 0.211612 0.191340 0.208535 0.205677 0.199514 0.221196 0.209974 0.222376 0.271766 0.223440 0.205791 0.243169 0.303126 0.295126 0.252134 0.267856 0.248797 0.245372 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 Br Br N N C C C C C C C C C C C C C C -0.099086 -0.006413 -0.100635 -0.016494 0.028969 0.030066 0.042122 0.033790 0.076727 0.088394 0.140710 0.349808 -0.258033 -0.098643 -0.094795 0.040304 0.053968 -0.210758 0.00000 2.50210334e+00 -1.21698140e+00 3.25069761e-01 3.32023158e+02 -1.23295342e+01 2.25434912e+02 -1.14298869e+01 1.08068105e+01 1.18458419e+02 -6.0872 -0.0003 -0.0003 -0.0002 1.8438 6.8271 16.0317 42.1195 42.9829 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5327 42.0970 42.9811 58.2197 63.3729 73.2457 106.3672 128.3881 152.3324 175.5738 214.5469 235.1309 278.6446 296.7783 315.5240 339.8056 354.8878 375.9813 381.0590 404.1337 409.7338 463.8043 486.2694 506.8950 519.0921 561.1580 623.1226 645.9563 663.3701 718.1843 731.4408 739.1759 762.3253 778.1065 826.7403 842.9230 850.9512 857.6952 882.4851 896.0698 954.9361 959.6146 965.6204 981.0626 990.0507 1004.5581 1025.9666 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