Gaussian 09 GINC-KIMIK2030 CBGUSER 000275889 EM64L-G09RevD.01 19-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 272.0751999999998 0 1 AuxInfo=1/0/N:17,15,14,16,13,11,10,12,5,9,7,6,8,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:28BrC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s3;s4s6;s5s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s4;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10708.inp" -scrdir="/scratch/" chk=000275889.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 000275889 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 79 12 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 78.9183361 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 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 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 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 4 3 5 6 4 7 8 18 9 19 20 8 10 9 11 12 13 14 21 15 22 16 23 17 24 16 25 17 26 27 28 1.9725 1.3789 1.4977 1.4578 1.4947 1.4537 1.5199 1.1109 1.5205 1.1074 1.1062 1.4392 1.3847 1.4381 1.3867 1.3813 1.3834 1.4083 1.087 1.4057 1.0879 1.4096 1.0886 1.4077 1.0866 1.3937 1.0895 1.3957 1.0889 1.0894 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 2 2 4 1 1 1 3 3 8 2 2 2 9 9 19 2 2 8 3 3 9 4 4 6 5 5 7 6 6 14 7 7 15 8 8 16 9 9 17 10 10 16 11 11 17 12 12 14 13 13 15 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 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 5 6 6 4 7 7 3 8 18 8 18 18 9 19 20 19 20 20 8 10 10 9 11 11 6 12 12 7 13 13 14 21 21 15 22 22 16 23 23 17 24 24 16 25 25 17 26 26 14 27 27 15 28 28 111.6034 109.9516 138.445 111.4672 110.0414 138.4895 111.4339 111.0598 105.9749 101.9682 113.5347 113.015 101.494 112.2181 112.529 111.7578 112.0748 106.8668 106.655 132.786 120.559 106.5441 132.6383 120.8162 109.9409 129.356 120.7001 110.3154 129.2684 120.4157 118.2883 121.1355 120.5762 118.2018 120.9346 120.862 118.2903 121.2415 120.4644 118.3703 121.3522 120.2774 121.0827 119.1302 119.7869 121.0132 119.2407 119.746 121.0787 119.0617 119.8592 121.1809 119.1138 119.7051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 3 3 3 6 6 6 3 3 5 5 2 2 2 7 7 7 2 2 4 4 1 1 3 3 18 18 2 2 19 19 20 20 2 2 10 10 2 2 8 8 3 3 11 11 3 3 9 9 4 4 6 6 5 5 7 7 6 6 21 21 7 7 22 22 8 8 23 23 9 9 24 24 10 10 25 25 11 11 26 26 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 3 3 3 3 5 5 5 5 5 5 6 6 6 6 4 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 4 7 4 7 9 19 20 9 19 20 8 10 8 10 1 8 18 1 8 18 9 11 9 11 6 12 6 12 6 12 7 13 7 13 7 13 4 12 4 12 14 21 14 21 5 13 5 13 15 22 15 22 16 23 16 23 17 24 17 24 16 25 16 25 17 26 17 26 14 27 14 27 15 28 15 28 12 27 12 27 13 28 13 28 -179.2924 0.295 0.7217 -179.6909 -0.0521 -119.5022 119.9176 179.928 60.4778 -60.1024 0.1447 -179.8846 -179.8356 0.1352 -119.7601 -1.2159 120.6709 60.8248 179.369 -58.7442 -0.4194 179.1372 179.0012 -1.4422 120.0994 -60.5295 1.2892 -179.3396 -120.9545 58.4166 -0.2119 -179.9238 119.5652 -60.1466 -120.5025 59.7856 -0.934 179.6315 179.0909 -0.3436 -179.8123 0.1007 0.1553 -179.9318 0.3856 -179.8731 -179.2345 0.5068 -179.9854 -0.4506 -0.4804 179.0544 -179.0056 1.7047 0.3069 -178.9828 179.5103 -0.35 -0.1763 179.9634 0.0533 179.9183 -179.8601 0.0049 0.1461 179.9936 -179.389 0.4585 -0.0986 -179.8924 179.1969 -0.597 -0.158 179.9999 179.7039 -0.1383 -0.0848 179.7075 -179.9489 -0.1566 0.1781 -179.9807 -179.6687 0.1726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 7626 NPrTT= 38878 LenC2= 7037 LenP2D= 23969. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 193 RedAO= T EigKep= 3.02D-04 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00618 0.00913 0.01184 0.01346 0.01412 0.01436 0.01629 0.01746 0.01854 0.02039 0.02047 0.02078 0.02082 0.02083 0.02084 0.02143 0.02155 0.02166 0.02189 0.02197 0.02262 0.03650 0.05046 0.06528 0.07185 0.08385 0.09048 0.09511 0.13797 0.13866 0.15987 0.15999 0.16000 0.16000 0.16000 0.16003 0.16008 0.16387 0.21971 0.22008 0.22604 0.22701 0.24187 0.24388 0.24558 0.24665 0.24990 0.25208 0.29464 0.29719 0.31002 0.31603 0.32620 0.32949 0.33035 0.34785 0.34890 0.34902 0.34932 0.34974 0.35045 0.35104 0.35187 0.36011 0.36189 0.36684 0.37397 0.41480 0.41674 0.42239 0.43368 0.45204 0.45424 0.45583 0.46946 0.47125 0.48076 0.49566 RFO step: Lambda=-2.31942212D-07. 1 2 0.00063923 0.00000040 0.00000169 0.00000164 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 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 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 3.91685 2.61768 2.85683 2.77040 2.83637 2.76009 2.88374 2.08149 2.89764 2.09468 2.09379 2.71771 2.66380 2.71844 2.67010 2.64453 2.65083 2.68145 2.07006 2.67403 2.06931 2.68797 2.07028 2.68398 2.07152 2.67310 2.07065 2.67755 2.07063 2.06976 2.07053 1.93384 1.92415 2.42505 1.92596 1.92840 2.42837 1.94790 1.94482 1.76288 1.80020 2.01548 1.99850 1.77848 1.95846 1.96450 1.95076 1.95549 1.85869 1.87063 2.31519 2.09728 1.86570 2.31316 2.10432 1.90364 2.26773 2.11162 1.91834 2.26325 2.10159 2.07133 2.11102 2.10082 2.06942 2.10804 2.10567 2.07140 2.10863 2.10295 2.07553 2.11054 2.09712 2.11061 2.08723 2.08535 2.10953 2.08839 2.08527 2.10413 2.08978 2.08927 2.10597 2.08988 2.08733 -3.11415 0.00156 0.01307 3.12878 0.00085 -2.08832 2.09850 -3.12021 1.07381 -1.02256 -0.00148 -3.12927 3.11965 -0.00813 -2.10823 -0.01841 2.17492 1.07042 -3.12295 -0.92962 -0.00347 3.13381 3.10104 -0.04488 2.10923 -1.05453 0.01729 3.13672 -2.18694 0.93248 -0.00300 3.14016 2.09159 -1.04845 -2.10695 1.03620 -0.01041 -3.13217 3.11943 -0.00233 3.13097 -0.00627 0.00464 -3.13260 0.00399 -3.13900 -3.13391 0.00629 3.13984 -0.01309 -0.00655 3.12371 -3.11811 0.04535 -0.00096 -3.12069 3.13863 -0.00207 -0.00126 3.14123 -0.00377 3.13745 3.13349 -0.00847 0.00198 3.14061 -3.12830 0.01034 0.00186 -3.13554 3.12166 -0.01575 -0.00332 3.14120 3.13738 -0.00128 0.00051 3.13792 -3.14071 -0.00330 0.00300 -3.14152 -3.13564 0.00303 -0.00005 -0.00010 -0.00001 0.00003 0.00005 0.00002 0.00005 -0.00004 0.00003 0.00000 0.00000 0.00001 -0.00006 0.00004 -0.00007 -0.00008 -0.00004 0.00007 0.00002 0.00008 0.00001 0.00008 0.00001 0.00006 0.00002 -0.00007 0.00000 -0.00007 0.00001 0.00001 0.00001 0.00000 0.00004 -0.00004 0.00000 0.00005 -0.00005 -0.00003 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00001 0.00003 -0.00004 0.00001 0.00002 -0.00003 -0.00001 -0.00003 0.00004 0.00000 -0.00003 0.00003 -0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00005 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00005 -0.00010 0.00018 0.00012 0.00015 0.00012 0.00001 -0.00004 0.00002 0.00001 0.00026 -0.00014 0.00021 -0.00010 -0.00003 -0.00005 0.00021 0.00000 0.00019 0.00002 0.00016 0.00001 0.00018 -0.00001 -0.00013 0.00000 -0.00011 0.00000 0.00002 0.00002 0.00008 -0.00001 -0.00007 0.00014 -0.00002 -0.00011 -0.00042 -0.00035 0.00086 -0.00009 -0.00005 -0.00002 0.00004 0.00008 -0.00004 -0.00007 0.00006 -0.00006 -0.00008 0.00006 0.00002 -0.00007 0.00006 0.00001 0.00005 0.00003 -0.00008 -0.00002 0.00003 -0.00002 0.00004 0.00002 -0.00006 0.00002 0.00005 -0.00008 0.00003 0.00006 -0.00009 -0.00003 0.00003 -0.00001 -0.00004 -0.00004 0.00008 -0.00004 -0.00003 0.00007 0.00004 -0.00007 0.00003 0.00006 -0.00006 0.00000 -0.00027 -0.00014 -0.00019 -0.00006 0.00013 0.00015 0.00020 0.00001 0.00004 0.00009 -0.00002 -0.00024 0.00009 -0.00012 0.00098 0.00031 0.00021 0.00079 0.00012 0.00002 0.00008 0.00004 0.00028 0.00024 -0.00104 -0.00091 -0.00032 -0.00019 -0.00021 -0.00007 -0.00008 0.00005 0.00001 0.00013 -0.00008 0.00005 0.00022 0.00010 0.00041 0.00028 0.00009 -0.00007 -0.00015 -0.00031 0.00000 -0.00011 0.00004 -0.00008 0.00013 0.00006 0.00008 0.00001 -0.00039 -0.00038 -0.00024 -0.00023 -0.00010 -0.00011 0.00004 0.00003 -0.00003 0.00000 0.00014 0.00016 -0.00005 -0.00008 0.00002 -0.00001 0.00006 0.00003 0.00006 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00007 0.00010 0.00005 0.00008 0.00002 0.00003 0.00004 0.00005 -0.00020 -0.00022 -0.00001 -0.00007 0.00006 -0.00004 0.00012 -0.00014 0.00013 -0.00001 0.00001 -0.00012 -0.00009 -0.00001 -0.00013 -0.00017 -0.00008 0.00004 0.00005 0.00005 0.00001 0.00009 0.00002 0.00002 0.00005 -0.00011 0.00001 -0.00012 0.00002 0.00000 0.00001 -0.00009 0.00014 -0.00005 -0.00007 0.00020 -0.00011 -0.00029 -0.00006 -0.00011 -0.00001 0.00025 0.00021 0.00002 -0.00007 0.00010 -0.00002 0.00005 -0.00007 -0.00002 0.00000 0.00002 -0.00010 0.00008 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00008 -0.00005 0.00001 0.00018 -0.00019 0.00000 0.00018 -0.00018 0.00002 0.00018 -0.00019 0.00008 0.00012 -0.00020 -0.00003 -0.00018 0.00021 0.00002 -0.00016 0.00013 -0.00003 -0.00018 0.00021 -0.00007 -0.00013 0.00020 -0.00015 0.00044 -0.00043 0.00017 -0.00032 -0.00026 -0.00019 0.00007 0.00013 0.00020 0.00002 0.00045 -0.00037 0.00006 0.00086 0.00063 0.00104 0.00000 -0.00023 0.00019 -0.00038 -0.00047 0.00048 0.00039 -0.00100 -0.00071 -0.00061 -0.00033 -0.00105 -0.00077 0.00008 -0.00001 -0.00001 -0.00010 -0.00007 -0.00017 0.00039 0.00014 0.00002 -0.00023 -0.00052 0.00006 -0.00004 0.00054 0.00017 0.00025 0.00024 0.00032 -0.00028 0.00006 -0.00038 -0.00004 0.00009 -0.00016 0.00040 0.00015 -0.00003 -0.00008 -0.00013 -0.00018 0.00014 0.00012 -0.00044 -0.00046 0.00026 0.00028 -0.00008 -0.00005 -0.00030 -0.00022 -0.00005 0.00004 0.00001 0.00001 0.00006 0.00006 0.00004 -0.00005 0.00005 -0.00003 -0.00007 -0.00008 -0.00010 -0.00010 -0.00027 -0.00027 -0.00011 0.00011 0.00018 0.00011 0.00024 -0.00013 0.00009 0.00001 0.00002 0.00014 -0.00023 0.00020 -0.00022 -0.00020 -0.00013 0.00025 0.00005 0.00024 0.00003 0.00025 0.00003 0.00019 0.00004 -0.00024 0.00001 -0.00023 0.00001 0.00003 0.00004 -0.00001 0.00013 -0.00012 0.00007 0.00017 -0.00022 -0.00071 -0.00041 0.00074 -0.00011 0.00021 0.00020 0.00006 0.00001 0.00005 -0.00009 0.00011 -0.00013 -0.00009 0.00006 0.00003 -0.00017 0.00015 0.00002 0.00002 0.00005 -0.00006 -0.00005 0.00012 -0.00007 0.00005 0.00020 -0.00025 0.00003 0.00023 -0.00025 0.00005 0.00024 -0.00028 0.00005 0.00015 -0.00021 -0.00008 -0.00022 0.00029 -0.00002 -0.00018 0.00020 0.00001 -0.00025 0.00025 -0.00002 -0.00019 0.00020 -0.00042 0.00030 -0.00062 0.00011 -0.00019 -0.00011 0.00001 0.00009 0.00016 0.00028 -0.00001 0.00021 -0.00028 -0.00006 0.00184 0.00094 0.00125 0.00079 -0.00011 0.00020 -0.00029 -0.00042 0.00076 0.00063 -0.00204 -0.00162 -0.00094 -0.00052 -0.00125 -0.00083 0.00000 0.00003 0.00000 0.00003 -0.00015 -0.00012 0.00062 0.00024 0.00043 0.00005 -0.00043 -0.00001 -0.00019 0.00024 0.00017 0.00014 0.00028 0.00025 -0.00015 0.00011 -0.00030 -0.00003 -0.00030 -0.00054 0.00016 -0.00008 -0.00013 -0.00019 -0.00010 -0.00015 0.00011 0.00012 -0.00031 -0.00030 0.00020 0.00020 -0.00007 -0.00006 -0.00024 -0.00019 0.00001 0.00006 0.00000 -0.00001 0.00006 0.00005 0.00010 0.00005 0.00010 0.00005 -0.00005 -0.00005 -0.00006 -0.00005 3.91658 2.61741 2.85672 2.77051 2.83655 2.76020 2.88398 2.08137 2.89773 2.09470 2.09381 2.71784 2.66357 2.71864 2.66988 2.64433 2.65070 2.68170 2.07011 2.67428 2.06933 2.68822 2.07030 2.68418 2.07156 2.67286 2.07066 2.67733 2.07064 2.06979 2.07057 1.93383 1.92428 2.42494 1.92604 1.92858 2.42815 1.94719 1.94440 1.76362 1.80009 2.01569 1.99870 1.77854 1.95847 1.96455 1.95067 1.95560 1.85856 1.87054 2.31525 2.09732 1.86553 2.31331 2.10434 1.90366 2.26778 2.11155 1.91829 2.26337 2.10152 2.07138 2.11122 2.10057 2.06944 2.10827 2.10542 2.07145 2.10887 2.10267 2.07558 2.11070 2.09691 2.11053 2.08701 2.08564 2.10951 2.08820 2.08547 2.10413 2.08953 2.08951 2.10595 2.08970 2.08753 -3.11457 0.00187 0.01245 3.12889 0.00066 -2.08843 2.09851 -3.12012 1.07397 -1.02228 -0.00149 -3.12905 3.11937 -0.00819 -2.10639 -0.01747 2.17617 1.07121 -3.12306 -0.92942 -0.00376 3.13338 3.10180 -0.04425 2.10719 -1.05615 0.01635 3.13620 -2.18819 0.93165 -0.00299 3.14019 2.09158 -1.04841 -2.10710 1.03608 -0.00980 -3.13194 3.11986 -0.00228 3.13054 -0.00628 0.00445 -3.13236 0.00416 -3.13886 -3.13363 0.00654 3.13969 -0.01298 -0.00685 3.12367 -3.11842 0.04480 -0.00080 -3.12077 3.13850 -0.00226 -0.00136 3.14108 -0.00366 3.13757 3.13319 -0.00878 0.00218 3.14082 -3.12836 0.01028 0.00163 -3.13573 3.12167 -0.01569 -0.00332 3.14120 3.13744 -0.00123 0.00061 3.13797 -3.14061 -0.00325 0.00295 -3.14157 -3.13570 0.00298 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000025 0.004788 0.000639 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.259520e-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 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 4 3 5 6 4 7 8 18 9 19 20 8 10 9 11 12 13 14 21 15 22 16 23 17 24 16 25 17 26 27 28 2.0727 1.3852 1.5118 1.466 1.5009 1.4606 1.526 1.1015 1.5334 1.1085 1.108 1.4381 1.4096 1.4385 1.413 1.3994 1.4028 1.419 1.0954 1.415 1.095 1.4224 1.0955 1.4203 1.0962 1.4145 1.0957 1.4169 1.0957 1.0953 1.0957 -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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-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 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 3 3 5 2 2 4 1 1 1 3 3 8 2 2 2 9 9 19 2 2 8 3 3 9 4 4 6 5 5 7 6 6 14 7 7 15 8 8 16 9 9 17 10 10 16 11 11 17 12 12 14 13 13 15 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 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 5 6 6 4 7 7 3 8 18 8 18 18 9 19 20 19 20 20 8 10 10 9 11 11 6 12 12 7 13 13 14 21 21 15 22 22 16 23 23 17 24 24 16 25 25 17 26 26 14 27 27 15 28 28 110.801 110.2458 138.9453 110.3496 110.4893 139.1353 111.6066 111.4297 101.0055 103.1436 115.4784 114.5057 101.8997 112.2116 112.5573 111.7706 112.0411 106.495 107.1794 132.6507 120.1654 106.8967 132.5343 120.5686 109.0703 129.9312 120.9866 109.9129 129.6749 120.4121 118.6787 120.9526 120.3683 118.5688 120.782 120.6459 118.6823 120.8155 120.4902 118.9188 120.9252 120.156 120.9288 119.5895 119.4817 120.8672 119.6557 119.4769 120.5577 119.7358 119.7061 120.6631 119.7415 119.5951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 3 3 3 6 6 6 3 3 5 5 2 2 2 7 7 7 2 2 4 4 1 1 3 3 18 18 2 2 19 19 20 20 2 2 10 10 2 2 8 8 3 3 11 11 3 3 9 9 4 4 6 6 5 5 7 7 6 6 21 21 7 7 22 22 8 8 23 23 9 9 24 24 10 10 25 25 11 11 26 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 3 3 3 3 5 5 5 5 5 5 6 6 6 6 4 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 4 7 4 7 9 19 20 9 19 20 8 10 8 10 1 8 18 1 8 18 9 11 9 11 6 12 6 12 6 12 7 13 7 13 7 13 4 12 4 12 14 21 14 21 5 13 5 13 15 22 15 22 16 23 16 23 17 24 17 24 16 25 16 25 17 26 17 26 14 27 14 27 15 28 15 28 12 27 12 27 13 28 13 -178.4278 0.0895 0.7487 179.266 0.0486 -119.6517 120.2351 -178.775 61.5247 -58.5885 -0.0849 -179.2937 178.743 -0.4659 -120.7926 -1.055 124.6139 61.3305 -178.9319 -53.263 -0.1987 179.5538 177.6763 -2.5712 120.8502 -60.4201 0.9908 179.7205 -125.3025 53.4272 -0.1717 179.9179 119.839 -60.0715 -120.7195 59.37 -0.5966 -179.4604 178.7304 -0.1334 179.3913 -0.359 0.2656 -179.4847 0.2286 -179.8513 -179.5596 0.3605 179.8997 -0.7498 -0.3753 178.9752 -178.6548 2.5983 -0.0553 -178.8022 179.8302 -0.1184 -0.0723 179.9792 -0.2158 179.7626 179.536 -0.4856 0.1132 179.9439 -179.2382 0.5925 0.1068 -179.6533 178.8579 -0.9022 -0.1903 179.9776 179.7586 -0.0735 0.0293 179.7895 -179.9492 -0.1889 0.172 -179.9956 -179.659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.0751999999998 AuxInfo=1/0/N:17,15,14,16,13,11,10,12,5,9,7,6,8,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:28BrC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s3;s4s6;s5s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s4;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.841322 0.000000 2.877376 1.378922 0.000000 1.972454 2.375710 1.494667 0.000000 5.021619 1.497694 2.380178 3.726207 0.000000 3.887435 1.457810 2.323468 2.423515 2.763329 0.000000 3.673039 2.321318 1.453684 2.757050 2.428678 3.622695 0.000000 2.890537 2.323609 2.342281 1.519893 3.817615 1.439201 3.795336 0.000000 4.857480 2.337239 2.317727 3.808862 1.520534 3.794529 1.438086 4.451797 0.000000 5.064890 2.604788 3.684792 3.735491 3.519206 1.384691 4.903298 2.452571 4.826059 0.000000 3.962744 3.684154 2.601381 3.512483 3.743119 4.903285 1.386730 4.824858 2.456491 6.229021 0.000000 3.497599 3.639237 3.704481 2.623127 5.107713 2.451379 5.151275 1.381317 5.828960 2.848451 6.102296 0.000000 5.977929 3.702079 3.633795 5.099339 2.624585 5.153483 2.448690 5.830565 1.383353 6.108062 2.848857 7.209390 0.000000 5.418184 3.819927 4.664096 4.286821 4.893711 2.397704 6.015043 2.783826 6.125643 1.408302 7.264678 2.440855 7.445608 0.000000 5.282770 4.661365 3.813631 4.884230 4.292024 6.014014 2.396171 6.122860 2.787788 7.265049 1.405750 7.438519 2.442191 8.409229 0.000000 4.773930 4.213592 4.672052 3.862419 5.536842 2.784176 6.115993 2.395975 6.538860 2.439756 7.212278 1.409617 7.913246 1.393714 8.483545 0.000000 6.141660 4.667488 4.205959 5.526569 3.863239 6.114965 2.780332 6.536910 2.397104 7.213951 2.438434 7.908407 1.407745 8.485863 1.395715 8.783832 0.000000 2.516113 3.159955 2.189568 1.110913 4.419071 3.205820 3.179462 2.205560 4.342787 4.446923 3.667313 3.008686 5.545250 4.877089 5.038517 4.306205 5.818210 0.000000 5.421354 2.173414 3.140952 4.400425 1.107401 3.170684 3.186200 4.332999 2.187853 3.665048 4.428516 5.536739 2.997559 5.038903 4.860071 5.815388 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0.51266 0.93053 0.92592 0.76357 0.06856 0.05850 0.23941 1.17438 0.81413 0.75521 0.51058 0.94005 0.91357 0.76844 0.14892 -0.02276 0.23811 1.17438 0.81413 0.75525 0.50772 0.93870 0.91444 0.76767 0.14792 -0.02113 0.24021 0.50221 0.17624 0.50301 0.24362 0.50400 0.24466 0.51940 0.22929 0.51810 0.22484 0.51781 0.22454 0.52061 0.23001 0.51885 0.25005 0.51924 0.24999 0.51851 0.24915 0.51927 0.25175 0.2092 2.1540 1.0184 2.3918 -95.1158 -99.5297 -111.9327 0.1155 1.1726 -5.6551 7.0769 2.6631 -9.7400 0.1155 1.1726 -5.6551 -8.8604 104.3852 21.3786 -10.1959 28.0735 8.0365 -5.0947 23.1899 9.6627 -1.8259 -4069.7620 -1616.9044 -250.3329 56.9315 21.6649 63.4061 -72.5813 16.7378 -59.4286 -949.6881 -907.7769 -306.5322 -58.1374 5.4562 7.2484 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 0 272.0751999999998 AuxInfo=1/0/N:17,15,14,16,13,11,10,12,5,9,7,6,8,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:28BrC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s3;s4s6;s5s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s4;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.937359 0.000000 2.973232 1.385217 0.000000 2.072710 2.370164 1.500943 0.000000 5.125544 1.511771 2.385712 3.731890 0.000000 3.979916 1.466033 2.339566 2.414761 2.788774 0.000000 3.769392 2.338483 1.460579 2.775234 2.433750 3.647658 0.000000 2.989328 2.337306 2.371329 1.526010 3.845427 1.438149 3.831260 0.000000 4.961017 2.364875 2.328953 3.826619 1.533365 3.830435 1.438534 4.492516 0.000000 5.177462 2.633736 3.724398 3.751851 3.561370 1.409620 4.950266 2.468334 4.881706 0.000000 4.051741 3.726054 2.630597 3.551664 3.774300 4.950583 1.412957 4.880278 2.476540 6.300099 0.000000 3.598928 3.671266 3.751414 2.651143 5.153977 2.469609 5.205115 1.399425 5.887875 2.867022 6.173970 0.000000 6.091879 3.749591 3.663187 5.135891 2.658080 5.209767 2.465788 5.890378 1.402757 6.183844 2.867237 7.287367 0.000000 5.539378 3.860962 4.719206 4.320669 4.947042 2.433157 6.076364 2.813248 6.193312 1.418960 7.349179 2.463753 7.532969 0.000000 5.378713 4.717513 3.853052 4.932302 4.337718 6.075343 2.431265 6.189377 2.821257 7.349955 1.415038 7.521200 2.465259 8.506216 0.000000 4.886952 4.261813 4.733431 3.901228 5.599644 2.822569 6.184214 2.427425 6.614292 2.465291 7.299912 1.422411 8.008418 1.414545 8.583469 0.000000 6.259903 4.729529 4.251847 5.581666 3.910073 6.184454 2.817785 6.612181 2.431432 7.304071 2.463177 8.001221 1.420303 8.588400 1.416901 8.893192 0.000000 2.526076 3.190136 2.210985 1.101479 4.457421 3.231500 3.201180 2.221791 4.377655 4.496864 3.687133 3.029074 5.593352 4.934076 5.070899 4.350266 5.871764 0.000000 5.525935 2.186570 3.148708 4.411828 1.108459 3.202683 3.193896 4.368840 2.200154 3.715126 4.462717 5.595697 3.030216 5.103658 4.908872 5.892366 4.338027 5.276178 0.000000 6.026983 2.190476 3.155460 4.403122 1.107987 3.194182 3.201953 4.359662 2.203174 3.695155 4.474380 5.578899 3.030349 5.079447 4.917988 5.869622 4.341723 4.984554 1.775878 0.000000 6.042445 2.969561 4.264726 4.598939 3.431244 2.185265 5.285034 3.468633 4.909803 1.095429 6.687776 3.962413 6.082255 2.187477 7.582963 3.456604 7.329740 5.367927 3.393490 3.369876 0.000000 3.580092 4.262039 2.963890 3.421765 4.618810 5.277878 2.186138 4.900659 3.473627 6.678537 1.095031 6.062411 3.962203 7.571508 2.186571 7.315000 3.456714 3.348374 5.323219 5.341336 7.213628 0.000000 3.459029 4.509992 4.303477 2.949452 6.019693 3.467065 5.697742 2.174713 6.571911 3.962446 6.473741 1.095543 7.948551 3.456960 7.870527 2.191988 8.514742 3.057889 6.506699 6.496146 5.057845 6.176168 0.000000 7.030927 4.307783 4.506987 6.005715 2.954813 5.710836 3.466411 6.581882 2.179426 6.494662 3.963387 7.958075 1.096203 7.894125 3.456837 8.532710 2.187052 6.517408 3.080545 3.075756 6.207537 5.058332 8.706688 0.000000 6.588961 4.790200 5.753049 5.415196 5.714664 3.427116 7.068541 3.908894 7.060904 2.179352 8.375451 3.451519 8.354345 1.095740 9.488740 2.174215 9.482700 6.015234 5.760392 5.733767 2.513844 8.639900 4.355750 8.614509 0.000000 5.921554 5.751997 4.783831 5.703198 5.432455 7.067320 3.426643 7.056670 3.916860 8.375431 2.176531 8.340877 3.452228 9.487280 1.095730 9.475994 2.176271 5.720170 5.987758 5.998862 8.650761 2.515401 8.588445 4.353572 10.492388 0.000000 5.601843 5.355108 5.771930 4.818950 6.692206 3.917762 7.229898 3.420878 7.703627 3.452588 8.297089 2.183651 9.099664 2.176253 9.608724 1.095270 9.964286 5.158012 6.961662 6.937796 4.354256 8.238662 2.521588 9.627631 2.496574 10.472294 0.000000 7.289860 5.768655 5.345590 6.674651 4.825863 7.231396 3.913390 7.702222 3.424910 8.303518 3.449820 9.093277 2.182152 9.615983 2.177508 9.965785 1.095677 6.939238 5.152531 5.154614 8.256265 4.354299 9.609912 2.514542 10.481823 2.497201 11.041497 0.000000 0.5543825 0.2846955 0.1955927 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= 189 189 190 190 190 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7626 NPrTT= 38878 LenC2= 7016 LenP2D= 23838. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 193 RedAO= T EigKep= 3.16D-04 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 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= 189 189 189 189 189 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -628.615816898693 -628.697026458571 -0.081209559879 -628.823369845478 -0.126343386907 -628.821451380586 0.001918464892 -628.833000220664 -0.011548840078 -628.834361884248 -0.001361663584 -628.834390362363 -0.000028478115 -628.834400844032 -0.000010481669 -628.834401584879 -0.000000740847 -628.834401653785 -0.000000068906 -628.834401673748 -0.000000019962 -628.834401674766 -0.000000001018 -628.834401674776 -0.000000000010 -628.834401674784 -0.000000000008 -628.834401675 14 6.173592285903e+02 -3.524124893852e+03 1.243087528480e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=179030545. IVT= 132669 IEndB= 132669 NGot= 939524096 MDV= 764144147 LenX= 764144147 LenY= 764106457 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= 18721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 8.23078947e-02 8.47464058e-01 4.00684412e-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 35 6 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 -0.001762498 -0.019202084 -0.013716807 0.006527367 -0.001071649 0.000570576 -0.006477390 0.002479703 0.000507466 0.000896190 0.012269768 0.016378126 0.000078557 0.003374171 -0.000806637 -0.013133446 -0.014150187 0.002116113 0.012695008 0.012013292 -0.001611178 -0.005206501 0.004947363 0.001101912 0.007088563 -0.001991493 0.000274419 0.006098621 0.010047596 -0.001884856 -0.006295391 -0.011269245 0.002175205 0.003922708 -0.006265901 0.002157717 -0.003958722 0.004629783 -0.000861151 0.004289927 0.012086591 -0.002077231 -0.003783609 -0.011610393 0.001856927 0.011668114 -0.007796276 0.001338769 -0.011707693 0.007263732 -0.001268987 0.000503674 -0.000099691 -0.005515245 0.000018654 0.000897266 -0.000233180 0.000002681 0.001287598 0.000223301 -0.000914634 0.005550076 -0.000778917 0.000531299 -0.004761814 0.000746845 0.001025701 -0.004508600 0.000534266 -0.001481809 0.006085909 -0.001061394 0.003652350 0.002394220 -0.000447893 -0.003846783 -0.002734322 0.000391510 0.004348558 -0.000444470 0.000060647 -0.004779498 0.000579058 -0.000170322 0.019202084 0.006204082 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -628.840570417502 -628.840678071723 -0.000107654221 -628.840676956365 0.000001115359 -628.840678624797 -0.000001668432 -628.840678781161 -0.000000156364 -628.840678799528 -0.000000018368 -628.840678800305 -0.000000000777 -628.840678800437 -0.000000000132 -628.840678800463 -0.000000000025 -628.840678800452 0.000000000011 -628.840678800 10 6.166921239597e+02 -3.501476438438e+03 1.232115198533e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=179030545. IVT= 132669 IEndB= 132669 NGot= 939524096 MDV= 764144147 LenX= 764144147 LenY= 764106457 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= 18721 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -9.971995 -9.925909 -9.925155 -9.922429 -9.921833 -9.918929 -9.918431 -9.918153 -9.916225 -9.915788 -9.915321 -9.913585 -9.908748 -9.907442 -9.907001 -9.906557 -0.831783 -0.791986 -0.758772 -0.741027 -0.708291 -0.690030 -0.687009 -0.649529 -0.642725 -0.606726 -0.576477 -0.544834 -0.524988 -0.518014 -0.498687 -0.458155 -0.451479 -0.432447 -0.420283 -0.413653 -0.398561 -0.396154 -0.390418 -0.380050 -0.373980 -0.369795 -0.350380 -0.338237 -0.329324 -0.320249 -0.317299 -0.311716 -0.302993 -0.297488 -0.277157 -0.247186 -0.240998 -0.238958 -0.228822 -0.224586 -0.184693 -0.103104 -0.063551 -0.039502 -0.028146 -0.016722 0.018447 0.045898 0.048755 0.061328 0.079828 0.092805 0.095912 0.104194 0.114415 0.115563 0.122516 0.130342 0.131339 0.134824 0.138360 0.155949 0.168096 0.169453 0.183212 0.186105 0.201717 0.206598 0.210021 0.218300 0.228866 0.237239 0.248718 0.257279 0.263086 0.274133 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.21595 0.77182 1.35933 1.11853 1.15969 0.56767 0.36409 0.38472 0.03240 0.02520 0.02576 1.17439 0.81372 0.75446 0.43453 0.90847 0.90915 0.76234 -0.04738 -0.00637 0.20706 1.17435 0.81372 0.75182 0.40514 0.90943 0.89492 0.79761 -0.06732 -0.07580 0.20201 1.17447 0.81391 0.71291 0.91579 0.89744 0.82514 0.83484 0.21300 0.14203 0.25938 1.17420 0.81414 0.72006 0.68725 0.85686 0.91478 0.93063 0.16672 0.16566 0.23280 1.17435 0.81372 0.75285 0.48126 0.91347 0.91554 0.78024 -0.04658 -0.18340 0.19341 1.17434 0.81373 0.75268 0.47940 0.90896 0.91720 0.78496 -0.04936 -0.18917 0.20155 1.17438 0.81376 0.75350 0.41173 0.91035 0.88678 0.79138 -0.12033 -0.15985 0.19317 1.17440 0.81377 0.75377 0.43039 0.91512 0.88917 0.77220 -0.09227 -0.14308 0.20255 1.17436 0.81402 0.74954 0.55618 0.91339 0.93401 0.77126 0.06946 0.18845 0.25009 1.17436 0.81401 0.75027 0.55638 0.91339 0.93677 0.76807 0.06666 0.17827 0.24521 1.17437 0.81400 0.75113 0.57518 0.91802 0.94129 0.75771 0.04510 0.18307 0.23375 1.17436 0.81403 0.74803 0.57178 0.91792 0.93290 0.77149 0.04872 0.20312 0.24569 1.17443 0.81414 0.75640 0.52410 0.92438 0.91927 0.75415 0.06300 0.05829 0.23727 1.17442 0.81414 0.75513 0.52439 0.92509 0.91739 0.75909 0.06497 0.05771 0.24327 1.17441 0.81416 0.75511 0.52556 0.93484 0.90373 0.76363 0.14335 -0.01661 0.24142 1.17442 0.81416 0.75513 0.52264 0.93304 0.90500 0.76244 0.14193 -0.01457 0.24359 0.50593 0.16986 0.50246 0.24332 0.50328 0.24532 0.51551 0.23871 0.51463 0.23272 0.51432 0.23130 0.51627 0.24072 0.51571 0.25601 0.51594 0.25674 0.51536 0.25433 0.51589 0.25801 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 Br C 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 -0.025160 0.089643 0.194136 -0.788903 -0.663103 0.205125 0.205704 0.345137 0.283974 -0.420760 -0.403400 -0.393623 -0.428044 -0.225432 -0.235612 -0.239600 -0.237769 0.324212 0.254228 0.251401 0.245780 0.252650 0.254387 0.243012 0.228280 0.227329 0.230311 0.226097 0.00000 9.76740999e-02 9.84449577e-01 4.75226228e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2483 2.5022 1.2079 2.7896 -93.6163 -100.4636 -112.8294 0.5483 1.3474 -6.3573 8.6868 1.8395 -10.5263 0.5483 1.3474 -6.3573 -7.6444 111.7934 24.2864 -10.9481 29.9855 10.8689 -5.3523 25.0996 12.0305 -2.2177 -4114.7082 -1686.5234 -264.6592 64.7443 24.7527 68.9520 -87.5702 18.9071 -70.8096 -974.3874 -933.7761 -320.9216 -64.7517 7.1379 8.1683 0 -628.8406788 4.686E-9 6.68E-5 6.4584356,1.3676206,-7.8260562,0.4076126,1.0017478,-4.7264726 C01 [X(C16H11Br1)] 0.0976741 0.9844496 0.4752262 @ -0.000002433 0.000067046 -0.000003076 -0.000051407 -0.000132128 0.000006600 0.000007025 0.000213412 -0.000023535 -0.000020857 -0.000183255 0.000051977 0.000046104 -0.000020551 0.000013978 0.000073101 0.000078671 -0.000027529 -0.000074597 -0.000150609 0.000033085 0.000126865 0.000005168 0.000015231 -0.000070769 0.000063880 -0.000025774 -0.000149069 -0.000053277 -0.000013474 0.000154320 0.000039442 -0.000027537 -0.000170269 -0.000029469 -0.000006909 0.000114821 -0.000006920 -0.000000032 0.000111836 -0.000099634 0.000031391 -0.000096467 0.000104595 -0.000015229 0.000043460 0.000159239 -0.000019995 -0.000033832 -0.000133643 0.000019535 0.000008479 0.000040540 -0.000021702 -0.000004613 0.000007216 0.000000416 -0.000000763 0.000010740 -0.000005226 0.000021285 0.000030594 0.000010837 -0.000025496 -0.000019943 0.000001769 0.000037117 0.000001794 0.000003869 -0.000031175 0.000008275 0.000003728 -0.000021473 0.000032761 -0.000005578 0.000014736 -0.000028403 0.000003754 -0.000001007 -0.000027196 0.000007814 -0.000004922 0.000021658 -0.000008390 272.0751999999998 AuxInfo=1/0/N:17,15,14,16,13,11,10,12,5,9,7,6,8,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:28BrC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s3;s4s6;s5s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s4;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000275889 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C16H11Br)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.0751999999998 0 1 AuxInfo=1/0/N:17,15,14,16,13,11,10,12,5,9,7,6,8,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:28BrC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s3;s4s6;s5s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s4;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11179.inp" -scrdir="/scratch/" chk=000275889-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 000275889 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 79 12 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 78.9183361 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 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 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| 0.000232 0.000073 0.012454 0.003419 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.953551e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1023.8284177322 193 447 193 57 57 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 28 28 28 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 0 272.0751999999998 AuxInfo=1/0/N:17,15,14,16,13,11,10,12,5,9,7,6,8,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:28BrC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s3;s4s6;s5s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s4;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.937359 0.000000 2.973232 1.385217 0.000000 2.072710 2.370164 1.500943 0.000000 5.125545 1.511771 2.385713 3.731890 0.000000 3.979916 1.466033 2.339565 2.414761 2.788774 0.000000 3.769392 2.338483 1.460579 2.775234 2.433751 3.647658 0.000000 2.989328 2.337307 2.371329 1.526009 3.845427 1.438149 3.831260 0.000000 4.961017 2.364875 2.328953 3.826618 1.533366 3.830435 1.438534 4.492516 0.000000 5.177462 2.633737 3.724398 3.751850 3.561370 1.409620 4.950267 2.468335 4.881706 0.000000 4.051742 3.726054 2.630597 3.551664 3.774300 4.950583 1.412956 4.880278 2.476539 6.300099 0.000000 3.598928 3.671267 3.751415 2.651143 5.153977 2.469610 5.205115 1.399426 5.887875 2.867023 6.173971 0.000000 6.091879 3.749591 3.663187 5.135891 2.658080 5.209767 2.465788 5.890378 1.402757 6.183844 2.867237 7.287367 0.000000 5.539378 3.860963 4.719207 4.320668 4.947043 2.433157 6.076365 2.813249 6.193313 1.418960 7.349179 2.463753 7.532970 0.000000 5.378714 4.717513 3.853052 4.932302 4.337718 6.075343 2.431265 6.189376 2.821257 7.349955 1.415038 7.521201 2.465259 8.506217 0.000000 4.886951 4.261813 4.733430 3.901228 5.599644 2.822569 6.184214 2.427425 6.614292 2.465291 7.299912 1.422410 8.008418 1.414545 8.583469 0.000000 6.259903 4.729529 4.251848 5.581666 3.910073 6.184454 2.817785 6.612181 2.431432 7.304071 2.463177 8.001222 1.420303 8.588400 1.416901 8.893191 0.000000 2.526076 3.190137 2.210985 1.101479 4.457422 3.231500 3.201180 2.221790 4.377655 4.496864 3.687133 3.029075 5.593352 4.934076 5.070900 4.350266 5.871764 0.000000 5.525936 2.186569 3.148709 4.411828 1.108459 3.202682 3.193896 4.368840 2.200154 3.715127 4.462717 5.595698 3.030215 5.103659 4.908871 5.892366 4.338027 5.276178 0.000000 6.026984 2.190476 3.155459 4.403122 1.107986 3.194182 3.201953 4.359662 2.203174 3.695155 4.474380 5.578900 3.030348 5.079448 4.917987 5.869622 4.341722 4.984555 1.775877 0.000000 6.042445 2.969561 4.264726 4.598939 3.431244 2.185264 5.285034 3.468633 4.909803 1.095429 6.687776 3.962414 6.082255 2.187478 7.582963 3.456604 7.329740 5.367927 3.393490 3.369876 0.000000 3.580092 4.262039 2.963890 3.421765 4.618810 5.277878 2.186138 4.900659 3.473627 6.678537 1.095031 6.062411 3.962203 7.571508 2.186571 7.314999 3.456715 3.348374 5.323219 5.341336 7.213628 0.000000 3.459029 4.509993 4.303477 2.949453 6.019693 3.467066 5.697742 2.174713 6.571911 3.962446 6.473741 1.095542 7.948551 3.456959 7.870528 2.191988 8.514742 3.057889 6.506699 6.496146 5.057844 6.176168 0.000000 7.030927 4.307782 4.506986 6.005715 2.954813 5.710835 3.466411 6.581881 2.179426 6.494661 3.963387 7.958075 1.096203 7.894125 3.456836 8.532709 2.187052 6.517408 3.080545 3.075755 6.207536 5.058333 8.706688 0.000000 6.588961 4.790200 5.753049 5.415195 5.714663 3.427116 7.068541 3.908895 7.060903 2.179351 8.375451 3.451519 8.354345 1.095740 9.488740 2.174215 9.482700 6.015233 5.760393 5.733767 2.513844 8.639900 4.355750 8.614509 0.000000 5.921554 5.751996 4.783830 5.703198 5.432455 7.067320 3.426643 7.056669 3.916860 8.375431 2.176531 8.340877 3.452228 9.487280 1.095730 9.475993 2.176272 5.720169 5.987758 5.998861 8.650761 2.515401 8.588444 4.353572 10.492387 0.000000 5.601842 5.355108 5.771929 4.818949 6.692205 3.917762 7.229898 3.420878 7.703626 3.452587 8.297089 2.183650 9.099663 2.176253 9.608724 1.095270 9.964286 5.158012 6.961662 6.937796 4.354255 8.238662 2.521587 9.627630 2.496574 10.472294 0.000000 7.289860 5.768655 5.345591 6.674651 4.825863 7.231396 3.913391 7.702222 3.424910 8.303518 3.449820 9.093278 2.182152 9.615983 2.177508 9.965785 1.095677 6.939239 5.152531 5.154614 8.256265 4.354299 9.609913 2.514542 10.481823 2.497202 11.041497 0.000000 C16H11Br 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 0 272.0751999999998 AuxInfo=1/0/N:17,15,14,16,13,11,10,12,5,9,7,6,8,2,3,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:28BrC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s3;s4s6;s5s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s4;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5543825 0.2846955 0.1955927 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= 7626 NPrTT= 38878 LenC2= 7016 LenP2D= 23838. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 193 RedAO= T EigKep= 3.16D-04 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 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= 189 189 189 189 189 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -628.640898737924 -628.713973180284 -0.073074442360 -628.825652277593 -0.111679097309 -628.826024395998 -0.000372118405 -628.838689476830 -0.012665080833 -628.840641251149 -0.001951774319 -628.840693515846 -0.000052264697 -628.840702897467 -0.000009381621 -628.840704901014 -0.000002003547 -628.840705022443 -0.000000121429 -628.840705050885 -0.000000028442 -628.840705052803 -0.000000001918 -628.840705052872 -0.000000000069 -628.840705052867 0.000000000005 -628.840705053 14 6.166918656923e+02 -3.501476137973e+03 1.232115149495e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=179030861. IVT= 132985 IEndB= 132985 NGot= 939524096 MDV= 764143831 LenX= 764143831 LenY= 764106141 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= 18721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523619 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=178906414. 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= 18721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 86 vectors produced by pass 0 Test12= 8.91D-15 1.15D-09 XBig12= 9.83D+02 1.90D+01. AX will form 86 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.91D-15 1.15D-09 XBig12= 1.28D+02 2.58D+00. 84 vectors produced by pass 2 Test12= 8.91D-15 1.15D-09 XBig12= 7.85D-01 1.12D-01. 84 vectors produced by pass 3 Test12= 8.91D-15 1.15D-09 XBig12= 4.04D-04 1.65D-03. 66 vectors produced by pass 4 Test12= 8.91D-15 1.15D-09 XBig12= 6.81D-08 2.68D-05. 11 vectors produced by pass 5 Test12= 8.91D-15 1.15D-09 XBig12= 1.10D-11 2.19D-07. 2 vectors produced by pass 6 Test12= 8.91D-15 1.15D-09 XBig12= 3.17D-15 4.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 417 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.793 23.873 206.094 -2.464 15.465 91.761 591.179 80.194 461.789 -1.085 54.434 162.732 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1826.100S 2018-03-19T22:14:47.000+01:00 -9.97199 -9.92591 -9.92516 -9.92244 -9.92184 -9.91894 -9.91843 -9.91816 -9.91623 -9.91580 -9.91533 -9.91359 -9.90875 -9.90745 -9.90701 -9.90656 -0.83178 -0.79199 -0.75877 -0.74102 -0.70829 -0.69003 -0.68701 -0.64953 -0.64273 -0.60672 -0.57648 -0.54483 -0.52499 -0.51802 -0.49869 -0.45815 -0.45148 -0.43245 -0.42028 -0.41366 -0.39856 -0.39615 -0.39041 -0.38005 -0.37398 -0.36979 -0.35038 -0.33824 -0.32933 -0.32026 -0.31730 -0.31172 -0.30299 -0.29749 -0.27716 -0.24718 -0.24099 -0.23892 -0.22881 -0.22458 -0.18469 -0.10310 -0.06355 -0.03951 -0.02815 -0.01672 0.01844 0.04586 0.04873 0.06129 0.07982 0.09281 0.09589 0.10419 0.11441 0.11556 0.12250 0.13034 0.13133 0.13482 0.13836 0.15596 0.16809 0.16946 0.18320 0.18611 0.20171 0.20659 0.21001 0.21829 0.22884 0.23723 0.24871 0.25724 0.26306 0.27407 0.27487 0.27748 0.29379 0.30094 0.30280 0.30474 0.30951 0.31792 0.33056 0.33784 0.34823 0.35448 0.35833 0.36286 0.36655 0.37636 0.38271 0.38449 0.38576 0.38949 0.39592 0.40660 0.41169 0.41269 0.41461 0.42748 0.43106 0.43518 0.44371 0.45098 0.46378 0.46660 0.47653 0.47847 0.50201 0.51391 0.52428 0.54028 0.54054 0.55650 0.55879 0.57574 0.59080 0.60518 0.60976 0.61415 0.62441 0.63724 0.64467 0.67782 0.68087 0.71744 0.73151 0.74024 0.75266 0.79220 0.86269 0.88409 0.91637 0.92467 0.92915 0.94264 0.95767 0.97694 0.98879 0.99889 1.00824 1.02409 1.06654 1.10563 1.13213 1.13892 1.16298 1.16717 1.18689 1.19132 1.22394 1.25852 1.29403 1.31107 1.33755 1.43100 1.45465 1.47135 6.59456 22.27650 22.43821 22.48997 22.54115 22.57760 22.58309 22.59831 22.60606 22.66006 22.66927 22.68894 22.71007 22.72675 22.77119 22.79693 22.83024 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 Br C 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 -0.025071 0.089456 0.194050 -0.788961 -0.663064 0.205112 0.205706 0.345137 0.283956 -0.420814 -0.403437 -0.393578 -0.428064 -0.225388 -0.235563 -0.239593 -0.237758 0.324231 0.254251 0.251425 0.245828 0.252704 0.254419 0.243043 0.228260 0.227308 0.230310 0.226096 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br C C C C C C C C C C C C C C C C -0.025071 0.089456 0.194050 -0.464730 -0.157388 0.205112 0.205706 0.345137 0.283956 -0.174986 -0.150733 -0.139158 -0.185021 0.002871 -0.008255 -0.009283 -0.011662 0.00000 -4.67904504e-03 -1.05022384e+00 3.16951058e-01 3.08793263e+02 2.38731523e+01 2.06093622e+02 -2.46447004e+00 1.54650628e+01 9.17606699e+01 -1.3646 -0.0004 -0.0004 -0.0002 3.1416 5.5008 53.4266 63.2037 86.9488 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.4152 63.1864 86.9450 119.6066 145.2557 177.1459 223.6090 248.8664 301.9505 331.6604 388.1813 414.5845 421.9444 433.4581 528.9373 538.6382 560.3292 579.9337 595.8221 622.3578 665.2633 679.9874 725.9859 756.6522 760.5246 764.4506 773.4651 783.5265 826.0751 868.0936 878.1984 890.4571 922.9370 948.0967 956.9347 986.2630 986.3817 1011.9132 1019.9988 1028.5625 1068.7201 1101.4091 1112.1095 1114.2886 1116.5810 1155.0135 1163.9964 1172.4069 1181.8691 1187.4467 1200.8690 1276.6181 1285.1326 1328.9441 1377.5498 1399.5479 1406.4002 1419.1236 1442.6004 1452.9635 1466.3126 1482.3444 1544.7216 1589.3042 1594.5739 1613.1428 1623.7193 2982.8448 3026.6987 3076.0152 3123.3972 3128.2142 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