Gaussian 09 GINC-KIMIK2063 CBGUSER 000093763 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 310.0720063999998 0 1 AuxInfo=1/0/N:8,5,9,11,10,12,14,16,15,17,13,6,7,18,19,4,1,2,3/E:(3,4,5,6)(7,8,9,10)(12,13)(14,15)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:34BrFFCCC3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s7;s6;s7;s1s8;s9;s10;s11;s12;s2s14s16;s3s15s17;s4;s5;s5;s8;s8;s9;s10;s11;s12;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10149.inp" -scrdir="/scratch/" chk=000093763.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000093763 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 79 19 19 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 1 1 1 1 78.9183361 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 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 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 (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 1 2 3 4 4 4 4 5 5 5 6 6 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 19 5 6 7 20 8 21 22 9 11 10 12 13 23 24 14 25 15 26 16 27 17 28 29 30 18 31 19 32 18 33 19 34 1.9468 1.3392 1.3392 1.5506 1.5259 1.5234 1.1015 1.5348 1.0964 1.0977 1.3777 1.378 1.3788 1.3791 1.5198 1.0956 1.0969 1.3948 1.0858 1.3949 1.0857 1.3949 1.0827 1.3949 1.0834 1.0934 1.0934 1.3949 1.0861 1.395 1.086 1.3949 1.086 1.395 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 4 4 4 8 8 21 4 4 9 4 4 10 5 5 5 13 13 23 6 6 14 7 7 15 6 6 16 7 7 17 1 1 1 8 8 29 9 9 18 10 10 19 11 11 18 12 12 19 2 2 14 3 3 15 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 19 19 19 6 7 20 7 20 20 8 21 22 21 22 22 9 11 11 10 12 12 13 23 24 23 24 24 14 25 25 15 26 26 16 27 27 17 28 28 8 29 30 29 30 30 18 31 31 19 32 32 18 33 33 19 34 34 14 16 16 15 17 17 113.1598 113.6218 105.3467 111.2023 105.4009 107.4121 112.7034 110.9838 109.6606 106.2316 109.6421 107.4406 118.7627 118.7427 122.4946 118.8443 118.8296 122.3261 110.9063 110.3217 109.7984 108.5356 109.7488 107.4562 118.7554 121.7252 119.5193 118.8428 121.814 119.3424 118.7537 123.9761 117.2592 118.8375 123.5714 117.5706 109.7728 106.5052 106.6876 112.0324 112.009 109.5486 120.0049 120.0199 119.9752 120.0013 120.0186 119.9802 119.9954 120.061 119.943 119.9986 120.0476 119.9529 119.9984 120.0056 119.9959 119.9941 120.0122 119.9937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 20 20 20 5 5 7 7 20 20 5 5 6 6 20 20 4 4 4 21 21 21 22 22 22 4 4 11 11 4 4 9 9 4 4 12 12 4 4 10 10 5 5 5 23 23 23 24 24 24 6 6 25 25 7 7 26 26 6 6 27 27 7 7 28 28 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 34 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 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 19 19 19 19 18 18 18 18 19 19 19 19 8 21 22 8 21 22 8 21 22 9 11 9 11 9 11 10 12 10 12 10 12 13 23 24 13 23 24 13 23 24 14 25 14 25 16 27 16 27 15 26 15 26 17 28 17 28 1 29 30 1 29 30 1 29 30 18 31 18 31 19 32 19 32 18 33 18 33 19 34 19 34 2 16 2 16 3 17 3 17 2 14 2 14 3 15 3 15 -177.1621 63.8263 -54.7225 54.7828 -64.2288 177.2224 -62.5213 178.4672 59.9184 150.0064 -29.9995 -80.6918 99.3023 35.3981 -144.6078 -89.9936 89.9961 140.9499 -39.0604 26.1034 -153.9069 175.7593 -63.9524 54.2965 -62.4985 57.7898 176.0387 53.3093 173.5975 -68.1536 179.9979 0.0699 0.004 -179.9239 -179.9857 -1.2262 0.0082 178.7677 179.9979 -0.326 0.0086 179.6847 -179.9924 -1.6771 -0.0031 178.3122 178.1977 60.0878 -63.4795 56.8533 -61.2566 175.1761 -60.3103 -178.4202 58.0124 -0.0139 -179.9843 179.9157 -0.0547 -0.0113 179.9262 -179.6956 0.2419 -0.0105 179.7359 -178.8533 0.8931 0.0003 179.654 -178.4162 1.2374 179.9696 0.0116 -0.06 179.982 179.9697 0.0088 0.0323 -179.9287 -179.9573 0.0008 0.296 -179.7459 -179.9642 -0.0032 0.3819 -179.6572 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 204 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 34 34 34 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= 10296 NPrTT= 52110 LenC2= 9291 LenP2D= 30356. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 221 RedAO= T EigKep= 5.33D-04 NBF= 221 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 221 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00198 0.00366 0.00420 0.00494 0.01570 0.01596 0.02151 0.02155 0.02156 0.02156 0.02157 0.02157 0.02158 0.02161 0.02197 0.02204 0.02207 0.02243 0.02276 0.02286 0.02290 0.02307 0.03654 0.03769 0.04796 0.04850 0.04910 0.05420 0.05632 0.05671 0.06447 0.08065 0.08231 0.11979 0.12110 0.14827 0.15901 0.15973 0.16000 0.16000 0.16001 0.16005 0.16007 0.16014 0.16154 0.16751 0.17291 0.19912 0.21129 0.21996 0.22010 0.22156 0.22414 0.22932 0.23214 0.24096 0.24631 0.24663 0.25000 0.25003 0.26167 0.28569 0.29273 0.30455 0.30822 0.32837 0.33707 0.34025 0.34085 0.34250 0.34408 0.34475 0.34896 0.35272 0.35276 0.35278 0.35304 0.35364 0.35574 0.35827 0.36354 0.41744 0.42526 0.42631 0.43444 0.46074 0.46174 0.46443 0.46502 0.48256 0.48452 0.48953 0.49651 0.54024 0.57378 RFO step: Lambda=-5.69280200D-08. 1 2 3 0.00178075 0.00000166 0.00000000 0.00000110 0.00000004 0.00000004 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.84641 2.66513 2.66476 2.94569 2.90650 2.90675 2.09727 2.92755 2.09519 2.09504 2.68509 2.67908 2.67877 2.68290 2.89121 2.08768 2.09217 2.66432 2.07193 2.67170 2.07216 2.67272 2.06765 2.66595 2.07078 2.08146 2.08135 2.65730 2.06702 2.65291 2.06695 2.65127 2.06722 2.65736 2.06724 1.97738 1.94058 1.86005 1.94135 1.86928 1.86850 1.96345 1.91239 1.89788 1.90721 1.90989 1.87073 2.07122 2.14793 2.06388 2.10810 2.10550 2.06935 1.93493 1.92052 1.91416 1.91355 1.91041 1.86910 2.12204 2.08227 2.07885 2.11743 2.08732 2.07843 2.11666 2.09971 2.06679 2.11517 2.08835 2.07947 1.93950 1.82448 1.82410 1.96791 1.97141 1.92554 2.06012 2.12670 2.09637 2.06021 2.12605 2.09693 2.06440 2.12399 2.09479 2.06309 2.12619 2.09387 2.07086 2.07304 2.13928 2.07202 2.07006 2.14109 -2.95548 1.20249 -0.83702 1.12616 -0.99906 -3.03857 -0.90422 -3.02943 1.21424 2.83909 -0.32225 -1.24295 1.87889 0.79323 -2.36811 -1.78844 1.32957 2.27341 -0.89177 0.23675 -2.92843 3.12892 -1.03446 1.01728 -1.02611 1.09369 -3.13775 1.01733 3.13713 -1.09431 3.12500 -0.00928 0.00219 -3.13209 -3.12232 0.02662 -0.00040 -3.13464 3.11599 -0.02725 -0.00250 3.13745 -3.11272 0.05012 0.00580 -3.11454 -3.12916 1.11220 -1.08554 1.03013 -1.01170 3.07374 -1.01531 -3.05714 1.02831 -0.00289 3.13866 3.13140 -0.01023 -0.00234 3.14063 3.14089 0.00068 -0.00061 -3.13949 3.13377 -0.00511 -0.00409 -3.13708 3.11635 -0.01663 3.14090 0.00185 -0.00065 -3.13971 3.14043 0.00417 -0.00252 -3.13878 -3.13919 -0.00013 -0.00026 3.13879 -3.13727 -0.00101 -0.00412 3.13214 0.00000 0.00005 0.00005 0.00006 -0.00003 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00004 -0.00001 -0.00006 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00005 0.00010 0.00010 0.00013 -0.00011 -0.00010 -0.00003 -0.00007 -0.00001 -0.00001 0.00004 -0.00007 0.00007 -0.00008 -0.00008 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-0.00004 -0.00047 -0.00066 -0.00014 -0.00033 0.00048 0.00050 0.00015 0.00016 -0.00088 -0.00083 -0.00100 -0.00089 -0.00084 -0.00102 -0.00082 -0.00077 -0.00095 0.00001 -0.00003 0.00005 0.00000 0.00001 -0.00006 0.00020 0.00014 -0.00003 -0.00007 0.00006 0.00002 -0.00003 -0.00009 -0.00005 -0.00011 0.00000 0.00000 0.00004 0.00005 0.00007 0.00012 0.00014 0.00018 0.00001 0.00000 0.00005 0.00004 -0.00006 -0.00011 0.00000 -0.00005 0.00005 0.00004 0.00004 0.00010 0.00005 -0.00004 0.00003 0.00000 -0.00001 -0.00003 -0.00002 -0.00005 -0.00004 -0.00004 0.00003 -0.00003 0.00000 0.00003 -0.00002 0.00002 -0.00002 0.00007 -0.00004 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00011 -0.00009 -0.00001 -0.00012 0.00007 0.00004 -0.00001 0.00006 -0.00003 0.00002 -0.00008 0.00005 -0.00007 0.00002 0.00005 0.00008 -0.00019 0.00012 0.00002 -0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00004 0.00000 0.00003 -0.00009 0.00003 0.00005 -0.00003 0.00009 -0.00006 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-0.00188 -0.00185 -0.00189 -0.00185 -0.00182 -0.00186 0.00036 0.00027 0.00022 0.00014 -0.00032 -0.00052 -0.00019 -0.00038 -0.00036 -0.00053 -0.00029 -0.00045 0.00036 0.00033 0.00028 0.00026 -0.00125 -0.00118 -0.00142 -0.00127 -0.00120 -0.00144 -0.00120 -0.00113 -0.00137 -0.00012 -0.00008 -0.00004 0.00000 0.00007 0.00003 0.00023 0.00019 0.00004 -0.00004 0.00024 0.00015 -0.00006 -0.00011 -0.00004 -0.00009 0.00009 -0.00004 0.00006 -0.00007 0.00014 0.00016 0.00018 0.00021 -0.00006 0.00007 0.00003 0.00015 -0.00014 -0.00016 -0.00009 -0.00012 3.84651 2.66527 2.66490 2.94593 2.90644 2.90661 2.09728 2.92749 2.09517 2.09500 2.68511 2.67897 2.67879 2.68278 2.89115 2.08763 2.09216 2.66428 2.07191 2.67164 2.07214 2.67277 2.06759 2.66598 2.07077 2.08143 2.08131 2.65729 2.06699 2.65291 2.06692 2.65117 2.06719 2.65727 2.06721 1.97747 1.94026 1.86001 1.94148 1.86932 1.86861 1.96363 1.91224 1.89787 1.90719 1.90980 1.87080 2.07104 2.14805 2.06393 2.10808 2.10540 2.06947 1.93494 1.92053 1.91421 1.91356 1.91039 1.86904 2.12201 2.08220 2.07896 2.11735 2.08731 2.07853 2.11663 2.09978 2.06675 2.11513 2.08828 2.07958 1.93943 1.82442 1.82397 1.96801 1.97147 1.92563 2.06009 2.12673 2.09637 2.06020 2.12608 2.09691 2.06438 2.12399 2.09481 2.06305 2.12619 2.09392 2.07082 2.07303 2.13933 2.07195 2.07006 2.14116 -2.95609 1.20188 -0.83764 1.12556 -0.99965 -3.03917 -0.90476 -3.02997 1.21369 2.84137 -0.31984 -1.24093 1.88104 0.79548 -2.36573 -1.78741 1.33052 2.27447 -0.89078 0.23762 -2.92763 3.12712 -1.03624 1.01547 -1.02799 1.09184 -3.13964 1.01548 3.13531 -1.09617 3.12535 -0.00901 0.00242 -3.13194 -3.12264 0.02611 -0.00058 -3.13502 3.11562 -0.02778 -0.00279 3.13700 -3.11237 0.05045 0.00608 -3.11428 -3.13041 1.11101 -1.08697 1.02886 -1.01290 3.07230 -1.01651 -3.05827 1.02693 -0.00301 3.13858 3.13137 -0.01023 -0.00227 3.14066 3.14112 0.00087 -0.00057 -3.13953 3.13401 -0.00496 -0.00416 -3.13719 3.11631 -0.01672 3.14100 0.00181 -0.00059 -3.13977 3.14056 0.00434 -0.00234 -3.13857 -3.13924 -0.00006 -0.00023 3.13895 -3.13741 -0.00118 -0.00421 3.13202 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000013 0.006351 0.001781 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.238219e-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 1 2 3 4 4 4 4 5 5 5 6 6 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 19 5 6 7 20 8 21 22 9 11 10 12 13 23 24 14 25 15 26 16 27 17 28 29 30 18 31 19 32 18 33 19 34 2.0354 1.4103 1.4101 1.5588 1.5381 1.5382 1.1098 1.5492 1.1087 1.1086 1.4209 1.4177 1.4175 1.4197 1.53 1.1048 1.1071 1.4099 1.0964 1.4138 1.0965 1.4143 1.0942 1.4108 1.0958 1.1015 1.1014 1.4062 1.0938 1.4039 1.0938 1.403 1.0939 1.4062 1.0939 -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 = -0.0001|-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 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 5 5 5 6 6 7 4 4 4 8 8 21 4 4 9 4 4 10 5 5 5 13 13 23 6 6 14 7 7 15 6 6 16 7 7 17 1 1 1 8 8 29 9 9 18 10 10 19 11 11 18 12 12 19 2 2 14 3 3 15 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 19 19 19 6 7 20 7 20 20 8 21 22 21 22 22 9 11 11 10 12 12 13 23 24 23 24 24 14 25 25 15 26 26 16 27 27 17 28 28 8 29 30 29 30 30 18 31 31 19 32 32 18 33 33 19 34 34 14 16 16 15 17 17 113.2957 111.187 106.5728 111.231 107.1019 107.057 112.4971 109.5718 108.7403 109.2749 109.4285 107.1847 118.6719 123.0673 118.2514 120.7851 120.6363 118.5653 110.8635 110.0377 109.6732 109.6381 109.4582 107.0914 121.5838 119.3054 119.1095 121.32 119.5947 119.0853 121.2757 120.3047 118.4183 121.1905 119.6536 119.1448 111.1253 104.5352 104.5134 112.7531 112.9532 110.3256 118.0359 121.8507 120.1134 118.0415 121.8134 120.145 118.2812 121.6957 120.0228 118.2062 121.8219 119.97 118.6516 118.7765 122.5718 118.7183 118.6055 122.6756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 20 20 20 5 5 7 7 20 20 5 5 6 6 20 20 4 4 4 21 21 21 22 22 22 4 4 11 11 4 4 9 9 4 4 12 12 4 4 10 10 5 5 5 23 23 23 24 24 24 6 6 25 25 7 7 26 26 6 6 27 27 7 7 28 28 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 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 19 19 19 19 18 18 18 18 19 19 19 8 21 22 8 21 22 8 21 22 9 11 9 11 9 11 10 12 10 12 10 12 13 23 24 13 23 24 13 23 24 14 25 14 25 16 27 16 27 15 26 15 26 17 28 17 28 1 29 30 1 29 30 1 29 30 18 31 18 31 19 32 19 32 18 33 18 33 19 34 19 34 2 16 2 16 3 17 3 17 2 14 2 14 3 15 3 -169.3367 68.8977 -47.9579 64.5239 -57.2416 -174.0973 -51.8082 -173.5737 69.5706 162.6679 -18.4637 -71.2161 107.6523 45.4487 -135.6829 -102.47 76.1786 130.2568 -51.0946 13.5645 -167.7869 179.2739 -59.2704 58.286 -58.792 62.6638 -179.7799 58.2885 179.7443 -62.6993 179.0491 -0.5319 0.1257 -179.4553 -178.8955 1.5253 -0.0227 -179.6018 178.5328 -1.5615 -0.1433 179.7624 -178.346 2.8717 0.3322 -178.4502 -179.2876 63.7242 -62.1971 59.022 -57.9662 176.1125 -58.1728 -175.161 58.9177 -0.1656 179.8321 179.4163 -0.5861 -0.1341 179.945 179.9597 0.0389 -0.0349 -179.8794 179.552 -0.2925 -0.2346 -179.7414 178.5539 -0.9529 179.9606 0.1058 -0.0371 -179.8919 179.9332 0.2391 -0.1446 -179.8386 -179.8621 -0.0075 -0.0149 179.8397 -179.7523 -0.0579 -0.236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 310.0720063999998 AuxInfo=1/0/N:8,5,9,11,10,12,14,16,15,17,13,6,7,18,19,4,1,2,3/E:(3,4,5,6)(7,8,9,10)(12,13)(14,15)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:34BrFFCCC3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s7;s6;s7;s1s8;s9;s10;s11;s12;s2s14s16;s3s15s17;s4;s5;s5;s8;s8;s9;s10;s11;s12;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.629319 0.000000 7.879105 9.274726 0.000000 5.409877 5.620271 5.620172 0.000000 4.253693 6.391017 6.401175 1.550572 0.000000 6.763755 4.094396 6.333770 1.525874 2.567807 0.000000 5.649709 6.332617 4.096765 1.523407 2.572559 2.516038 0.000000 2.846319 7.891210 6.279166 2.568443 1.534796 3.932563 3.042138 0.000000 7.834927 3.637962 6.684691 2.499889 3.782285 1.377702 3.229118 5.010094 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1.7510 -146.3363 -130.0781 -110.2294 4.8946 -2.7727 -3.1606 -17.4550 -1.1968 18.6519 4.8946 -2.7727 -3.1606 129.0373 -130.5053 2.2865 112.0394 -84.5437 26.2739 56.3228 -50.2875 -4.8423 -2.5969 -6650.7212 -3911.6964 -532.9968 724.1818 -30.2975 617.7478 23.7406 -16.3450 17.8281 -1901.5067 -1027.0807 -681.6661 -48.2478 -26.1562 189.9303 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 0 310.0720063999998 AuxInfo=1/0/N:8,5,9,11,10,12,14,16,15,17,13,6,7,18,19,4,1,2,3/E:(3,4,5,6)(7,8,9,10)(12,13)(14,15)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:34BrFFCCC3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s7;s6;s7;s1s8;s9;s10;s11;s12;s2s14s16;s3s15s17;s4;s5;s5;s8;s8;s9;s10;s11;s12;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.912426 0.000000 8.169880 9.483225 0.000000 5.533730 5.762543 5.758805 0.000000 4.372964 6.576766 6.466106 1.558793 0.000000 6.889534 4.225520 6.491644 1.538052 2.586842 0.000000 5.834056 6.454657 4.220902 1.538185 2.555186 2.538714 0.000000 2.954400 8.067551 6.459861 2.584160 1.549195 3.954110 3.109687 0.000000 8.017130 3.700855 6.712053 2.545901 3.880197 1.420889 3.188956 5.084824 0.000000 5.845590 7.551924 3.703201 2.570491 3.514575 3.708253 1.417542 3.508015 4.040538 0.000000 7.295593 3.705720 7.318421 2.599035 2.967824 1.417710 3.567817 4.509824 2.436356 4.895204 0.000000 6.563946 6.382229 3.702542 2.570473 3.276761 3.048364 1.419732 3.996336 3.725389 2.439197 3.661888 0.000000 2.035431 8.992933 7.550203 3.933756 2.535557 5.114826 4.501960 1.529960 6.366153 4.956949 5.341862 5.149332 0.000000 9.293216 2.422432 7.686426 3.859899 5.042025 2.470868 4.476029 6.365258 1.409899 5.371187 2.830781 4.743936 7.548785 0.000000 6.572124 8.450415 2.421099 3.877879 4.721856 4.883504 2.468159 4.597758 5.112432 1.413800 5.984785 2.831589 5.914683 6.330736 0.000000 8.674727 2.421249 8.227416 3.896827 4.372854 2.468242 4.757335 5.913577 2.824865 6.048929 1.414343 4.693623 6.700547 2.463726 7.062851 0.000000 7.220392 7.411297 2.421710 3.874353 4.541085 4.395390 2.465853 4.979554 4.863359 2.828422 5.012115 1.410761 6.073444 5.801656 2.465732 5.928180 0.000000 9.550505 1.410327 8.366201 4.352332 5.203978 2.815194 5.092471 6.679229 2.414310 6.213786 2.418487 5.124436 7.657983 1.406185 7.180266 1.402991 6.249729 0.000000 7.199241 8.358801 1.410133 4.348694 5.104469 5.124404 2.810773 5.200346 5.426369 2.415735 5.997128 2.417225 6.383759 6.487723 1.403857 6.977882 1.406213 7.164544 0.000000 5.506211 6.167798 6.180708 1.109829 2.156028 2.145057 2.144576 2.718286 2.703113 2.607848 3.361395 3.441669 4.144978 4.070192 4.017383 4.540867 4.605543 4.786747 4.796767 0.000000 4.675071 6.596303 6.292776 2.194770 1.108726 2.910002 2.776271 2.182490 4.295513 3.916600 2.905098 2.990302 2.764167 5.323139 4.917079 4.269015 4.203358 5.276627 4.997883 3.078846 0.000000 4.666243 6.325380 7.540406 2.183888 1.108645 2.734626 3.501433 2.184419 4.001905 4.462727 2.834789 4.222998 2.762469 5.004600 5.743061 4.122482 5.552452 5.018576 6.163680 2.536507 1.784573 0.000000 3.097766 8.490767 5.513265 2.827576 2.189365 4.305030 2.758915 1.104752 5.348706 2.900077 4.979442 3.544768 2.167338 6.680701 3.759537 6.388137 4.276990 7.088381 4.336819 3.041814 2.536936 3.100709 0.000000 3.087621 8.279137 6.897370 2.815063 2.186453 4.184966 3.482150 1.107131 5.112533 3.598545 4.935627 4.626280 2.166803 6.426602 4.784139 6.288204 5.602246 6.895397 5.635002 2.488748 3.098188 2.535215 1.779087 0.000000 8.024606 4.584630 6.363740 2.724066 4.220357 2.178560 3.102659 5.163737 1.096419 3.571533 3.430920 3.871306 6.572276 2.166562 4.603724 3.921254 4.841881 3.408510 5.121405 2.543491 4.781307 4.470299 5.310876 5.029366 0.000000 5.616236 7.886688 4.586580 2.771063 3.672228 3.991017 2.178793 3.434677 4.220810 1.096542 5.278426 3.435180 4.913217 5.596437 2.169899 6.442336 3.924955 6.540979 3.409350 2.353855 4.333371 4.475872 2.983707 3.183250 3.596187 0.000000 6.702683 4.578718 7.484137 2.830189 2.603810 2.184611 3.789112 4.121617 3.435948 5.155896 1.094151 3.786135 4.687942 3.924771 6.222996 2.161126 5.129058 3.404301 6.175777 3.698806 2.265454 2.411675 4.649157 4.719274 4.346241 5.571641 0.000000 6.902737 5.743936 4.584729 2.771275 3.266984 2.818166 2.180796 4.293322 3.653996 3.434413 3.005607 1.095808 5.269972 4.457623 3.927187 3.936595 2.167217 4.544483 3.410318 3.809993 2.731621 4.048337 4.051219 5.028258 4.097614 4.344201 3.040032 0.000000 2.545888 9.104654 7.421438 4.298849 2.848509 5.372239 4.688209 2.203980 6.709335 5.284148 5.404785 5.033696 1.101462 7.827561 6.094555 6.732454 5.870993 7.803193 6.327881 4.751702 2.625470 3.181949 2.531652 3.104693 7.017540 5.452432 4.609813 5.031317 0.000000 2.545528 8.893064 8.519022 4.286004 2.839159 5.267103 5.152518 2.206396 6.513099 5.706167 5.352368 5.854665 1.101405 7.600180 6.788562 6.623915 6.910209 7.614821 7.295059 4.410580 3.169992 2.612976 3.106347 2.538916 6.799568 5.569887 4.668539 5.852681 1.808066 0.000000 10.184190 2.647287 8.109745 4.739143 6.020756 3.469527 5.225751 7.265388 2.193604 5.937397 3.924418 5.517355 8.511241 1.093821 6.802514 3.446184 6.435361 2.171908 6.998308 4.800414 6.356753 5.999621 7.536617 7.234852 2.520687 6.098721 5.018279 5.331949 8.837613 8.570243 0.000000 6.908646 9.362897 2.646746 4.765778 5.585615 5.821219 3.466902 5.252564 5.940367 2.196719 6.991740 3.925174 6.536689 7.160917 1.093785 8.065387 3.448423 8.107757 2.170121 4.717538 5.870360 6.581550 4.376061 5.287289 5.292514 2.523599 7.249695 5.020699 6.792497 7.427302 7.536778 0.000000 9.174384 2.645090 8.996007 4.792302 5.016715 3.466462 5.646577 6.559817 3.918591 6.991182 2.196099 5.441782 7.153915 3.446146 7.970895 1.093926 6.635869 2.168153 7.784563 5.493316 4.756268 4.672333 7.076632 7.017766 5.014946 7.424046 2.510016 4.554258 7.074905 7.001288 4.334692 9.002368 0.000000 7.971266 7.659610 2.643818 4.763175 5.319786 5.092838 3.465632 5.837301 5.560155 3.922106 5.486287 2.194182 6.793502 6.322898 3.446939 6.256625 1.093937 6.614959 2.170495 5.585284 4.802294 6.291597 5.148740 6.553640 5.652926 5.018589 5.546062 2.521452 6.443088 7.627606 6.944800 4.335422 6.839193 0.000000 0.2992962 0.1311106 0.0969258 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= 215 215 216 216 216 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10296 NPrTT= 52110 LenC2= 9241 LenP2D= 30053. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 221 RedAO= T EigKep= 5.88D-04 NBF= 221 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 221 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= 216 216 216 216 216 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -830.423263219344 -830.481318518423 -0.058055299080 -830.664238888315 -0.182920369892 -830.684567012381 -0.020328124067 -830.720691879370 -0.036124866989 -830.722039610038 -0.001347730668 -830.722064878121 -0.000025268082 -830.722082612560 -0.000017734439 -830.722083071463 -0.000000458904 -830.722083183534 -0.000000112071 -830.722083191795 -0.000000008260 -830.722083192241 -0.000000000447 -830.722083192252 -0.000000000010 -830.722083192258 -0.000000000007 -830.722083192 14 8.190102692153e+02 -4.573256848441e+03 1.604545635111e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=306535452. IVT= 167793 IEndB= 167793 NGot= 402653184 MDV= 101588146 LenX= 101588146 LenY= 101538864 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= 24531 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 5.46210927e-01 3.92860332e-01 1.47965536e-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 9 9 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 1 1 1 1 -0.026193622 0.006894383 0.003711735 0.049929453 -0.008304279 -0.007986711 -0.027491312 -0.041986489 -0.009439538 0.004119577 0.006561974 0.007843233 -0.006931287 -0.005531261 -0.001910065 -0.050815816 0.015884594 0.002530168 0.027037261 0.040206166 0.007112811 0.002796174 0.000961061 -0.000234773 0.016600276 -0.008177407 0.009147063 -0.015682563 -0.011546533 0.007697145 0.021245835 0.000477745 -0.016281483 -0.005155905 -0.017707900 -0.017501595 0.016181626 -0.002672870 -0.000989405 0.010929771 -0.009212060 0.012823236 -0.015092956 -0.006225490 0.010078217 0.011198744 0.003439528 -0.014157696 0.001304669 -0.011277602 -0.013250373 -0.043859944 0.007906437 0.006125929 0.024343975 0.036832472 0.008666109 -0.003480829 0.000729386 0.005636002 0.003779839 -0.001672249 -0.007567069 0.005451039 0.003787843 0.002084811 -0.002539771 -0.005313398 -0.000442194 -0.002428651 0.000607379 0.006294691 -0.003927257 -0.001172390 0.004557164 0.000022037 0.004028281 0.004354953 -0.006542365 0.003754556 -0.001320870 0.007012670 0.003975058 -0.000009197 0.000858233 -0.000059545 -0.005659244 0.002590945 0.004852182 0.001610173 0.005379018 -0.002739225 0.003327493 -0.005469687 -0.003309663 0.002666593 0.004833433 0.001233686 -0.004953312 -0.000002611 -0.005224368 -0.004564003 0.050815816 0.014023939 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -830.745899253280 -830.746001772810 -0.000102519530 -830.746001974741 -0.000000201931 -830.746002102377 -0.000000127636 -830.746002223004 -0.000000120627 -830.746002225616 -0.000000002612 -830.746002225781 -0.000000000165 -830.746002225839 -0.000000000058 -830.746002225791 0.000000000049 -830.746002226 9 8.176870377202e+02 -4.520358985322e+03 1.578860624916e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=306535452. IVT= 167793 IEndB= 167793 NGot= 402653184 MDV= 101588146 LenX= 101588146 LenY= 101538864 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= 24531 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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-0.00988 0.02690 0.00714 -0.01200 -0.01021 -0.05048 0.05977 -0.04989 0.01684 -0.01762 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21340 0.76879 0.99666 1.33355 1.32213 0.24247 0.54520 0.53346 0.02535 0.02912 0.02712 1.13099 0.86133 1.02570 0.91679 1.10837 1.39437 1.41353 0.35402 0.50072 0.49979 1.13099 0.86133 1.02574 0.91678 1.31414 1.19173 1.41039 0.45927 0.39867 0.49575 1.17428 0.81393 0.71629 0.69481 0.86043 0.86119 0.91521 0.03340 0.06884 0.23957 1.17430 0.81416 0.72201 0.65815 0.87268 0.88146 0.89905 0.10099 0.14366 0.15618 1.17440 0.81390 0.75010 0.44307 0.88872 0.81811 0.87183 -0.12218 0.05146 -0.16554 1.17440 0.81393 0.75238 0.41179 0.83604 0.85888 0.88424 0.03340 -0.04587 -0.24615 1.17428 0.81417 0.72382 0.62475 0.87507 0.88784 0.90405 0.10484 0.07358 0.13154 1.17439 0.81402 0.75190 0.55854 0.90966 0.81276 0.88926 0.07864 0.18136 0.20056 1.17439 0.81404 0.75164 0.55858 0.83665 0.87010 0.90504 0.15668 0.15679 0.20134 1.17437 0.81402 0.74913 0.56817 0.90828 0.82492 0.88394 0.04557 0.23276 0.18234 1.17438 0.81400 0.75132 0.55777 0.85323 0.86334 0.89709 0.19083 0.10177 0.14983 1.17448 0.81411 0.72649 0.83185 0.72678 0.92297 0.92572 0.14632 0.20108 0.23599 1.17435 0.81412 0.74992 0.55077 0.91891 0.83223 0.87970 0.09079 0.21967 0.14155 1.17435 0.81414 0.74968 0.54829 0.86604 0.87427 0.89070 0.21175 0.12780 0.11364 1.17434 0.81411 0.74817 0.55442 0.91734 0.82379 0.89094 0.10828 0.19522 0.16592 1.17435 0.81412 0.75022 0.55015 0.84016 0.88450 0.90622 0.14250 0.14601 0.16087 1.17454 0.81398 0.78118 0.33337 0.68109 0.87081 0.93087 0.01801 0.10433 -0.02595 1.17454 0.81399 0.78135 0.33281 0.81707 0.72758 0.93754 0.08089 0.06714 -0.04755 0.51364 0.26260 0.51391 0.28246 0.51258 0.27464 0.51116 0.23660 0.51132 0.27207 0.51506 0.24284 0.51548 0.24386 0.51803 0.23321 0.51502 0.23550 0.51098 0.20982 0.51119 0.21148 0.50952 0.23440 0.50950 0.23315 0.50980 0.23535 0.50951 0.23519 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 Br F F 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 H H H H -0.037253 -0.205609 -0.204778 -0.377950 -0.422631 0.476133 0.526950 -0.313924 -0.371097 -0.425253 -0.383504 -0.353559 -0.705791 -0.371987 -0.370668 -0.392534 -0.369089 0.317780 0.314645 0.223757 0.203625 0.212782 0.252245 0.216610 0.242098 0.240657 0.248758 0.249477 0.279201 0.277326 0.256078 0.257359 0.254851 0.255295 0.00000 5.22533701e-01 4.22799163e-01 8.58509265e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3281 1.0746 0.2182 1.7223 -151.8821 -133.0466 -109.5338 6.2054 -2.9458 -5.2410 -20.3946 -1.5591 21.9537 6.2054 -2.9458 -5.2410 124.7852 -140.2871 -4.0400 125.7338 -85.3052 19.4111 51.1159 -56.4628 -7.5686 -3.7308 -7078.5149 -4250.8767 -561.2795 777.5844 -83.0013 667.3276 28.7568 -39.8408 44.1267 -2010.5708 -1060.6805 -715.3684 -57.1242 -39.6636 207.3520 0 -830.7460022 5.247E-9 2.533E-5 -15.1629084,-1.1591333,16.3220417,4.6135713,-2.1901026,-3.8965303 C01 [X(C16H15Br1F2)] 0.5225337 0.4227992 0.0858509 @ -0.000008630 -0.000008161 0.000009355 0.000047271 -0.000001382 -0.000006750 -0.000025089 -0.000041939 -0.000018769 0.000070202 -0.000075934 0.000039941 -0.000040331 0.000041833 -0.000030896 0.000040155 0.000006734 -0.000020893 -0.000033959 -0.000036556 -0.000057921 -0.000010194 0.000007591 -0.000002151 -0.000024001 -0.000013160 0.000003493 -0.000008924 0.000014693 0.000018316 -0.000061859 0.000015682 0.000025442 0.000035149 0.000054007 0.000031111 0.000034472 -0.000013481 -0.000008015 0.000012640 0.000006509 -0.000006871 0.000001314 -0.000004793 -0.000008938 0.000033945 -0.000002532 0.000012806 -0.000024954 -0.000028924 0.000003087 -0.000076155 0.000031293 -0.000003501 0.000062430 0.000060471 -0.000014390 0.000000222 0.000003894 -0.000000497 -0.000005568 -0.000007415 0.000011959 -0.000022742 -0.000010745 0.000007473 0.000004182 0.000009537 0.000005248 0.000000051 -0.000009677 -0.000001437 0.000000574 0.000004258 -0.000012969 0.000015411 -0.000018570 -0.000008752 0.000008864 -0.000008340 0.000006909 0.000002618 0.000002583 0.000005351 -0.000008633 0.000007017 0.000020006 -0.000028141 -0.000004097 0.000018113 -0.000002227 0.000010018 -0.000011804 0.000012478 -0.000008753 -0.000017014 -0.000006510 0.000006537 0.000011860 0.000005940 0.000011803 0.000001095 310.0720063999998 AuxInfo=1/0/N:8,5,9,11,10,12,14,16,15,17,13,6,7,18,19,4,1,2,3/E:(3,4,5,6)(7,8,9,10)(12,13)(14,15)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:34BrFFCCC3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s7;s6;s7;s1s8;s9;s10;s11;s12;s2s14s16;s3s15s17;s4;s5;s5;s8;s8;s9;s10;s11;s12;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000093763 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H15BrF2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.0720063999998 0 1 AuxInfo=1/0/N:8,5,9,11,10,12,14,16,15,17,13,6,7,18,19,4,1,2,3/E:(3,4,5,6)(7,8,9,10)(12,13)(14,15)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:34BrFFCCC3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s7;s6;s7;s1s8;s9;s10;s11;s12;s2s14s16;s3s15s17;s4;s5;s5;s8;s8;s9;s10;s11;s12;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10813.inp" -scrdir="/scratch/" chk=000093763-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000093763 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 79 19 19 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 1 1 1 1 78.9183361 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 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 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 (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| 0.000240 0.000064 0.046188 0.015898 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.711644e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1293.0653134509 221 511 221 68 68 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 34 34 34 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 0 310.0720063999998 AuxInfo=1/0/N:8,5,9,11,10,12,14,16,15,17,13,6,7,18,19,4,1,2,3/E:(3,4,5,6)(7,8,9,10)(12,13)(14,15)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:34BrFFCCC3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s7;s6;s7;s1s8;s9;s10;s11;s12;s2s14s16;s3s15s17;s4;s5;s5;s8;s8;s9;s10;s11;s12;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.912426 0.000000 8.169880 9.483225 0.000000 5.533730 5.762543 5.758805 0.000000 4.372964 6.576765 6.466106 1.558792 0.000000 6.889535 4.225519 6.491644 1.538052 2.586842 0.000000 5.834056 6.454656 4.220903 1.538185 2.555185 2.538714 0.000000 2.954400 8.067550 6.459861 2.584159 1.549194 3.954110 3.109686 0.000000 8.017130 3.700855 6.712054 2.545900 3.880196 1.420888 3.188956 5.084823 0.000000 5.845590 7.551924 3.703201 2.570491 3.514575 3.708254 1.417543 3.508015 4.040538 0.000000 7.295593 3.705720 7.318421 2.599035 2.967824 1.417710 3.567816 4.509824 2.436356 4.895205 0.000000 6.563946 6.382229 3.702542 2.570473 3.276761 3.048364 1.419731 3.996335 3.725390 2.439197 3.661888 0.000000 2.035431 8.992933 7.550203 3.933756 2.535557 5.114826 4.501960 1.529961 6.366153 4.956950 5.341862 5.149332 0.000000 9.293216 2.422432 7.686427 3.859899 5.042025 2.470867 4.476029 6.365258 1.409900 5.371188 2.830781 4.743936 7.548785 0.000000 6.572124 8.450415 2.421099 3.877879 4.721856 4.883504 2.468160 4.597758 5.112432 1.413800 5.984785 2.831589 5.914683 6.330736 0.000000 8.674727 2.421249 8.227417 3.896827 4.372855 2.468242 4.757334 5.913577 2.824865 6.048930 1.414343 4.693623 6.700547 2.463726 7.062851 0.000000 7.220392 7.411297 2.421711 3.874354 4.541085 4.395390 2.465854 4.979554 4.863360 2.828423 5.012115 1.410760 6.073444 5.801657 2.465733 5.928180 0.000000 9.550505 1.410327 8.366201 4.352331 5.203978 2.815194 5.092470 6.679228 2.414310 6.213786 2.418487 5.124436 7.657983 1.406184 7.180265 1.402991 6.249729 0.000000 7.199241 8.358801 1.410133 4.348695 5.104469 5.124404 2.810774 5.200346 5.426369 2.415735 5.997128 2.417225 6.383759 6.487724 1.403857 6.977882 1.406213 7.164544 0.000000 5.506211 6.167797 6.180708 1.109829 2.156027 2.145058 2.144576 2.718286 2.703112 2.607847 3.361394 3.441668 4.144978 4.070192 4.017383 4.540867 4.605543 4.786747 4.796767 0.000000 4.675071 6.596303 6.292776 2.194770 1.108727 2.910002 2.776270 2.182489 4.295513 3.916601 2.905098 2.990303 2.764167 5.323139 4.917079 4.269015 4.203358 5.276627 4.997883 3.078846 0.000000 4.666243 6.325379 7.540407 2.183888 1.108645 2.734627 3.501433 2.184419 4.001906 4.462728 2.834788 4.222998 2.762469 5.004600 5.743061 4.122482 5.552452 5.018576 6.163680 2.536508 1.784573 0.000000 3.097765 8.490767 5.513265 2.827576 2.189365 4.305031 2.758915 1.104753 5.348706 2.900077 4.979443 3.544769 2.167338 6.680702 3.759537 6.388138 4.276991 7.088382 4.336819 3.041814 2.536937 3.100710 0.000000 3.087621 8.279136 6.897371 2.815063 2.186452 4.184966 3.482150 1.107132 5.112533 3.598546 4.935627 4.626280 2.166803 6.426603 4.784140 6.288204 5.602247 6.895397 5.635002 2.488748 3.098188 2.535215 1.779088 0.000000 8.024607 4.584630 6.363740 2.724066 4.220357 2.178561 3.102660 5.163737 1.096419 3.571534 3.430920 3.871306 6.572276 2.166563 4.603725 3.921254 4.841882 3.408510 5.121405 2.543491 4.781308 4.470300 5.310877 5.029366 0.000000 5.616236 7.886688 4.586581 2.771063 3.672227 3.991017 2.178794 3.434677 4.220809 1.096541 5.278425 3.435180 4.913217 5.596437 2.169899 6.442336 3.924955 6.540978 3.409350 2.353854 4.333371 4.475872 2.983707 3.183250 3.596187 0.000000 6.702683 4.578718 7.484137 2.830188 2.603810 2.184611 3.789110 4.121616 3.435948 5.155896 1.094152 3.786135 4.687942 3.924772 6.222996 2.161126 5.129057 3.404301 6.175777 3.698805 2.265454 2.411675 4.649157 4.719274 4.346241 5.571640 0.000000 6.902736 5.743936 4.584729 2.771275 3.266984 2.818166 2.180795 4.293321 3.653997 3.434414 3.005607 1.095809 5.269971 4.457624 3.927188 3.936595 2.167217 4.544483 3.410319 3.809993 2.731621 4.048337 4.051219 5.028258 4.097615 4.344201 3.040031 0.000000 2.545887 9.104654 7.421438 4.298850 2.848510 5.372240 4.688209 2.203981 6.709335 5.284148 5.404786 5.033697 1.101462 7.827561 6.094555 6.732455 5.870994 7.803193 6.327882 4.751702 2.625470 3.181950 2.531653 3.104694 7.017541 5.452432 4.609813 5.031317 0.000000 2.545528 8.893064 8.519022 4.286003 2.839158 5.267103 5.152517 2.206396 6.513098 5.706167 5.352368 5.854665 1.101405 7.600180 6.788562 6.623915 6.910209 7.614821 7.295059 4.410580 3.169992 2.612975 3.106347 2.538916 6.799569 5.569887 4.668539 5.852681 1.808065 0.000000 10.184191 2.647287 8.109746 4.739143 6.020756 3.469527 5.225751 7.265388 2.193604 5.937398 3.924418 5.517355 8.511241 1.093821 6.802514 3.446184 6.435361 2.171907 6.998308 4.800414 6.356754 5.999622 7.536617 7.234853 2.520687 6.098721 5.018280 5.331950 8.837614 8.570243 0.000000 6.908646 9.362896 2.646746 4.765778 5.585614 5.821219 3.466902 5.252563 5.940366 2.196718 6.991739 3.925173 6.536689 7.160917 1.093784 8.065387 3.448423 8.107757 2.170121 4.717537 5.870359 6.581550 4.376060 5.287289 5.292514 2.523599 7.249694 5.020699 6.792496 7.427302 7.536777 0.000000 9.174384 2.645090 8.996008 4.792302 5.016715 3.466462 5.646576 6.559816 3.918592 6.991182 2.196099 5.441782 7.153914 3.446146 7.970895 1.093927 6.635869 2.168154 7.784563 5.493316 4.756268 4.672333 7.076632 7.017766 5.014947 7.424045 2.510016 4.554258 7.074905 7.001288 4.334693 9.002367 0.000000 7.971266 7.659610 2.643819 4.763175 5.319786 5.092839 3.465632 5.837301 5.560156 3.922107 5.486287 2.194182 6.793502 6.322899 3.446940 6.256626 1.093937 6.614959 2.170495 5.585284 4.802293 6.291597 5.148740 6.553641 5.652927 5.018589 5.546062 2.521452 6.443088 7.627606 6.944800 4.335422 6.839193 0.000000 C16H15BrF2 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 0 310.0720063999998 AuxInfo=1/0/N:8,5,9,11,10,12,14,16,15,17,13,6,7,18,19,4,1,2,3/E:(3,4,5,6)(7,8,9,10)(12,13)(14,15)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:34BrFFCCC3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s7;s6;s7;s1s8;s9;s10;s11;s12;s2s14s16;s3s15s17;s4;s5;s5;s8;s8;s9;s10;s11;s12;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2992962 0.1311106 0.0969258 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= 10296 NPrTT= 52110 LenC2= 9241 LenP2D= 30053. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 221 RedAO= T EigKep= 5.88D-04 NBF= 221 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 221 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= 216 216 216 216 216 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -830.487587882794 -830.541437563320 -0.053849680526 -830.696053051645 -0.154615488325 -830.716662584263 -0.020609532618 -830.744446556871 -0.027783972608 -830.745929433255 -0.001482876384 -830.745953231996 -0.000023798741 -830.745968539045 -0.000015307050 -830.745969324819 -0.000000785773 -830.745969409199 -0.000000084381 -830.745969417621 -0.000000008422 -830.745969418069 -0.000000000448 -830.745969418107 -0.000000000038 -830.745969418148 -0.000000000041 -830.745969418 14 8.176870652095e+02 -4.520359115250e+03 1.578860767171e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=306535816. IVT= 168157 IEndB= 168157 NGot= 402653184 MDV= 101587782 LenX= 101587782 LenY= 101538500 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= 24531 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652619 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=306377915. 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= 24531 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 103 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 3.15D+02 6.45D+00. AX will form 103 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 8.77D+01 1.69D+00. 102 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 5.91D-01 8.10D-02. 102 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 2.99D-04 1.44D-03. 68 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 4.41D-08 2.20D-05. 9 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 6.69D-12 2.05D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.82D-15 4.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 489 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.497 24.290 180.916 14.898 14.704 146.258 351.096 51.560 316.119 45.227 41.693 309.104 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2636.200S 2017-06-30T00:52:32.000+02:00 -24.27788 -24.27711 -9.99757 -9.99713 -9.95860 -9.93590 -9.93367 -9.93245 -9.92782 -9.92758 -9.92734 -9.92729 -9.92703 -9.92699 -9.92607 -9.92559 -9.92069 -9.91759 -1.10581 -1.10513 -0.81032 -0.79733 -0.76687 -0.74635 -0.70408 -0.70072 -0.69892 -0.68875 -0.64607 -0.59711 -0.58035 -0.57381 -0.55752 -0.54914 -0.52803 -0.49291 -0.48825 -0.45934 -0.45177 -0.44331 -0.43687 -0.42577 -0.41413 -0.41004 -0.40060 -0.39749 -0.39538 -0.39511 -0.38881 -0.37867 -0.37389 -0.35660 -0.34987 -0.34291 -0.33515 -0.32779 -0.31939 -0.31680 -0.31068 -0.30803 -0.30520 -0.30417 -0.24863 -0.24810 -0.24278 -0.24162 -0.23418 -0.22157 -0.06161 -0.06027 -0.05854 -0.05202 -0.04292 0.03420 0.03940 0.03943 0.04294 0.04713 0.07124 0.07751 0.08174 0.09050 0.09586 0.09850 0.11117 0.12082 0.12993 0.13133 0.13535 0.13837 0.13855 0.14738 0.15250 0.15553 0.16489 0.17101 0.17298 0.18581 0.19089 0.19534 0.20413 0.20907 0.21657 0.24171 0.24455 0.25280 0.25797 0.27106 0.27758 0.28220 0.28784 0.28836 0.29426 0.30567 0.30795 0.32071 0.32877 0.33354 0.33551 0.33958 0.34557 0.34955 0.35235 0.35889 0.36634 0.37161 0.38206 0.39112 0.39196 0.39397 0.40009 0.40554 0.40690 0.41169 0.41492 0.42433 0.43700 0.44406 0.44845 0.45470 0.46306 0.47293 0.48054 0.49160 0.49805 0.50705 0.51768 0.52144 0.53475 0.55149 0.56605 0.59475 0.59758 0.60712 0.61073 0.63459 0.63896 0.64594 0.69905 0.70623 0.72679 0.73755 0.77078 0.82360 0.84043 0.87879 0.88959 0.89106 0.89496 0.89626 0.90554 0.91037 0.93524 0.94674 0.95131 0.96299 0.97385 0.97924 1.01543 1.02340 1.03345 1.04849 1.06878 1.08469 1.08606 1.10038 1.11077 1.12266 1.15239 1.16504 1.17621 1.20940 1.22015 1.27681 1.33010 1.35370 1.40370 1.42798 1.45493 1.52939 1.92529 1.93098 6.60535 22.25942 22.33556 22.48563 22.51201 22.51493 22.55250 22.55411 22.58580 22.61631 22.63128 22.66509 22.67586 22.68041 22.71113 22.75432 22.77149 52.98594 52.98805 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 Br F F 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 H H H H -0.037275 -0.205612 -0.204777 -0.377861 -0.422631 0.476278 0.526915 -0.314084 -0.371092 -0.425135 -0.383697 -0.353571 -0.705697 -0.371997 -0.370667 -0.392568 -0.369169 0.317705 0.314666 0.223751 0.203650 0.212774 0.252280 0.216659 0.242144 0.240650 0.248774 0.249423 0.279182 0.277305 0.256107 0.257348 0.254898 0.255323 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br F F C C C C C C C C C C C C C C C C -0.037275 -0.205612 -0.204777 -0.154110 -0.006207 0.476278 0.526915 0.154855 -0.128948 -0.184484 -0.134923 -0.104148 -0.149209 -0.115890 -0.113320 -0.137670 -0.113845 0.317705 0.314666 0.00000 -2.63038502e-01 -6.17674924e-01 9.18743485e-02 2.19496579e+02 2.42895920e+01 1.80915978e+02 1.48982983e+01 1.47043082e+01 1.46258312e+02 -4.4943 -0.0008 -0.0006 0.0003 4.2083 8.5139 17.9819 27.6164 35.6456 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.9243 27.6051 35.6247 42.0013 50.1128 68.0872 99.0974 124.3128 148.4118 158.3631 203.1768 212.4249 247.9720 319.3262 338.3700 354.4273 380.1303 394.7793 409.4735 412.6740 453.6250 482.7287 518.1409 545.0802 565.2382 620.1973 627.6125 639.1128 688.6159 723.1931 735.2550 761.8050 771.8079 805.2211 818.5879 820.4990 825.9162 830.2653 858.0545 866.2958 946.1275 946.5584 960.9065 961.7930 997.2067 1006.2733 1007.0293 1025.2796 1042.0828 1069.2527 1096.5005 1105.0837 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