Gaussian 09 GINC-KIMIK2025 CBGUSER 000104075 EM64L-G09RevD.01 29-Jul-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 264.0839999999999 0 1 AuxInfo=1/0/N:12,13,14,9,10,11,7,8,6,1,3,4,5,2/E:(1,2,3)(4,5,6)(11,12,13)/rA:35BrSiOOOCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s1s7;s3;s4;s5;s9;s10;s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30809.inp" -scrdir="/scratch/" chk=000104075.chk nprocshared=4 mem=7GB #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 000104075 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 79 28 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 27.9769284 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 2 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 3 4 5 6 9 10 11 7 15 16 8 17 18 19 20 12 21 22 13 23 24 14 25 26 27 28 29 30 31 32 33 34 35 1.9468 1.6781 1.677 1.6777 1.8786 1.4208 1.4203 1.4203 1.5327 1.0967 1.0964 1.5203 1.0981 1.098 1.0934 1.0934 1.5139 1.097 1.0969 1.5139 1.0967 1.0969 1.5138 1.0967 1.097 1.0951 1.095 1.0935 1.0951 1.095 1.0936 1.0951 1.0951 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 3 4 4 5 2 2 2 2 2 2 7 7 15 6 6 6 8 8 17 1 1 1 7 7 19 3 3 3 12 12 21 4 4 4 13 13 23 5 5 5 14 14 25 9 9 9 27 27 28 10 10 10 30 30 31 11 11 11 33 33 34 2 2 2 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 4 5 6 5 6 6 9 10 11 7 15 16 15 16 16 8 17 18 17 18 18 7 19 20 19 20 20 12 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 109.3136 108.6672 109.3048 108.9326 110.588 110.0024 119.3675 119.5798 119.5059 115.3973 108.0009 108.4366 109.159 109.18 106.2811 110.9745 109.8479 110.0003 109.6848 109.8504 106.3768 109.7997 106.4717 106.7159 112.0065 111.9916 109.5722 109.0054 110.4176 110.4072 109.082 109.0817 108.8198 109.0088 110.4261 110.4369 108.9131 109.164 108.8628 109.0104 110.4616 110.4607 108.871 109.1378 108.8687 110.6227 110.6266 110.9619 106.8993 108.8053 108.8101 110.6324 110.617 110.9635 106.8979 108.8103 108.8046 110.6152 110.6227 110.9662 106.9077 108.808 108.8063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 6 3 5 6 3 4 6 3 3 3 4 4 4 5 5 5 2 2 2 2 2 2 2 2 2 2 2 2 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 10 10 10 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 10 10 10 11 11 11 7 15 16 7 15 16 7 15 16 12 21 22 13 23 24 14 25 26 8 17 18 8 17 18 8 17 18 1 19 20 1 19 20 1 19 20 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 -58.8321 59.9381 179.9981 -60.3901 -178.9951 59.9979 59.6329 178.6424 -59.9929 179.9999 57.5697 -57.205 59.6067 -62.8235 -177.5982 -60.7631 176.8067 62.032 -179.9989 -60.1863 60.1954 -179.9992 -60.3869 60.0735 179.9977 60.4147 -60.0918 -178.0581 -56.5977 60.1704 -56.248 65.2124 -178.0195 59.5428 -178.9969 -62.2287 178.2083 60.1388 -63.4271 56.6523 -61.4172 175.017 -59.9327 -178.0022 58.432 59.1404 -59.1226 -179.9955 -61.4953 -179.7583 59.3689 179.7631 61.5001 -59.3728 59.072 -59.1893 179.9501 -61.4741 -179.7354 59.404 179.783 61.5217 -59.3389 59.1855 -59.0808 -179.9491 179.7502 61.484 -59.3843 -61.5396 -179.8058 59.3259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 210 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 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8385 NPrTT= 39962 LenC2= 7837 LenP2D= 24340. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 191 RedAO= T EigKep= 3.44D-03 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00022 0.00048 0.00101 0.00249 0.00319 0.00413 0.00498 0.00542 0.00579 0.01030 0.01430 0.02648 0.03613 0.03810 0.04478 0.04929 0.05180 0.05391 0.05450 0.05532 0.05618 0.05708 0.05729 0.05752 0.05760 0.05769 0.05822 0.05832 0.05890 0.06042 0.06831 0.07282 0.07838 0.08123 0.10025 0.11202 0.11432 0.11672 0.11933 0.12200 0.12631 0.13556 0.13632 0.13676 0.14931 0.15707 0.15885 0.15979 0.15996 0.16002 0.16017 0.16026 0.16146 0.16194 0.16576 0.17054 0.17434 0.19546 0.20843 0.21311 0.21608 0.21890 0.22180 0.22613 0.22998 0.23548 0.27996 0.29700 0.30403 0.31034 0.32270 0.32870 0.33902 0.33916 0.33976 0.34013 0.34030 0.34046 0.34059 0.34066 0.34085 0.34148 0.34227 0.34233 0.34243 0.34256 0.34337 0.34406 0.34421 0.34430 0.34541 0.34728 0.35506 0.37927 0.38307 0.41910 0.42310 0.44174 RFO step: Lambda=-2.23188144D-08. 1 2 3 0.00271252 0.00000512 0.00000000 0.00000369 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 3.85207 3.25741 3.24695 3.24963 3.58695 2.78329 2.77535 2.77631 2.93703 2.09419 2.09376 2.89197 2.08917 2.08980 2.08159 2.08169 2.88855 2.09578 2.09661 2.88914 2.09934 2.09792 2.88914 2.10111 2.09739 2.08569 2.08558 2.09045 2.08507 2.08498 2.09054 2.08498 2.08488 2.09051 1.95865 1.96448 1.82942 1.77191 1.96829 1.97628 2.20220 2.20321 2.19557 1.97008 1.87810 1.89503 1.92867 1.93271 1.85474 1.92063 1.92368 1.92717 1.91769 1.91484 1.85897 1.94296 1.82516 1.82510 1.96614 1.96884 1.92526 1.88571 1.91572 1.90787 1.93892 1.93339 1.88222 1.88008 1.91657 1.92219 1.92890 1.93485 1.88156 1.88067 1.92472 1.91559 1.92771 1.93215 1.88334 1.92853 1.92604 1.92785 1.88888 1.89602 1.89558 1.92384 1.92502 1.92944 1.88753 1.89759 1.89957 1.92292 1.92568 1.92953 1.88782 1.89794 1.89912 -1.08336 0.90262 3.05784 -0.76845 -2.87000 1.29294 1.25967 -2.92608 -0.81142 3.08359 0.95090 -1.04974 0.94787 -1.18482 3.09771 -1.05197 3.09853 1.09788 -2.96755 -0.85084 1.21029 3.01504 -1.16655 0.90290 2.99979 0.89450 -1.17808 -3.09112 -0.97344 1.07566 -0.98708 1.13060 -3.10349 1.06328 -3.10222 -1.05312 -3.13619 1.10315 -1.09065 1.02574 -1.01811 3.07128 -1.01243 -3.05627 1.03311 1.06072 -1.02769 -3.12399 -1.04154 -3.12994 1.05694 -3.13314 1.06164 -1.03466 1.03097 -1.05213 3.12939 -1.06284 3.13725 1.03558 3.13516 1.05206 -1.04960 1.03489 -1.04840 3.13320 3.13829 1.05500 -1.04658 -1.06000 3.13990 1.03831 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00002 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 0.00001 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00000 -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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00017 -0.00009 0.00013 -0.00005 -0.00003 -0.00008 0.00006 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00004 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00005 0.00000 0.00006 -0.00003 -0.00010 -0.00011 0.00034 -0.00041 -0.00003 0.00000 -0.00001 0.00006 -0.00003 0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00007 0.00017 -0.00019 0.00006 -0.00011 0.00000 0.00004 -0.00002 -0.00005 0.00002 0.00001 0.00000 0.00000 0.00002 0.00004 0.00000 0.00000 -0.00005 0.00012 -0.00013 0.00002 -0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00102 -0.00090 -0.00106 0.00303 0.00299 0.00309 -0.00190 -0.00174 -0.00179 0.00057 0.00052 0.00051 0.00044 0.00038 0.00038 0.00045 0.00040 0.00039 0.00627 0.00648 0.00646 -0.00095 -0.00091 -0.00095 0.00064 0.00064 0.00066 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00004 0.00004 0.00006 0.00021 0.00020 0.00021 0.00019 0.00019 0.00020 0.00016 0.00015 0.00016 0.00081 0.00083 0.00091 0.00053 0.00054 0.00062 0.00057 0.00058 0.00066 0.00011 0.00009 0.00010 0.00010 0.00008 0.00009 0.00008 0.00006 0.00007 0.00004 0.00005 0.00006 0.00006 0.00007 0.00008 -0.00001 0.00000 0.00001 -0.00005 0.00014 0.00003 -0.00022 0.00004 -0.00007 0.00009 -0.00014 -0.00011 0.00001 0.00002 0.00003 0.00001 0.00000 0.00000 0.00001 0.00009 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00005 -0.00002 -0.00044 -0.00001 0.00029 0.00017 0.00010 -0.00017 0.00064 0.00032 -0.00010 -0.00025 0.00006 0.00004 -0.00008 0.00003 0.00003 0.00004 -0.00005 -0.00003 -0.00002 0.00000 0.00003 0.00002 -0.00001 -0.00002 -0.00001 -0.00005 -0.00002 0.00015 -0.00016 0.00003 0.00006 -0.00004 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00008 0.00006 -0.00009 0.00001 -0.00003 -0.00002 -0.00014 0.00003 0.00002 0.00004 0.00003 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00004 -0.00003 0.00002 0.00000 0.00000 0.00172 0.00172 0.00162 -0.00219 -0.00218 -0.00252 -0.00022 -0.00017 0.00025 0.00037 0.00017 0.00045 0.00043 0.00023 0.00051 0.00014 -0.00006 0.00022 -0.00225 -0.00249 -0.00234 0.00133 0.00130 0.00132 -0.00079 -0.00088 -0.00083 -0.00040 -0.00042 -0.00041 -0.00028 -0.00030 -0.00029 -0.00033 -0.00035 -0.00034 -0.00002 -0.00005 -0.00001 -0.00005 -0.00007 -0.00003 0.00002 0.00000 0.00003 -0.00053 -0.00051 -0.00057 -0.00038 -0.00035 -0.00041 -0.00036 -0.00034 -0.00039 -0.00012 -0.00013 -0.00013 -0.00010 -0.00011 -0.00012 -0.00012 -0.00014 -0.00014 -0.00012 -0.00015 -0.00016 0.00000 -0.00003 -0.00004 -0.00005 -0.00008 -0.00008 -0.00007 0.00031 -0.00006 -0.00009 -0.00001 -0.00010 0.00001 -0.00008 -0.00011 0.00001 0.00002 0.00004 0.00000 0.00001 0.00000 0.00001 0.00013 0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00018 -0.00007 -0.00044 0.00005 0.00026 0.00007 -0.00002 0.00017 0.00024 0.00029 -0.00011 -0.00026 0.00011 0.00001 -0.00007 0.00002 0.00005 0.00000 -0.00005 -0.00002 0.00001 0.00001 0.00003 0.00002 -0.00002 -0.00003 -0.00001 0.00002 0.00014 -0.00003 -0.00011 -0.00008 0.00005 0.00000 0.00000 -0.00004 0.00001 0.00003 0.00002 0.00008 0.00007 -0.00005 0.00000 -0.00003 -0.00007 -0.00002 -0.00010 0.00004 0.00003 0.00004 0.00002 0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00069 0.00082 0.00056 0.00084 0.00081 0.00057 -0.00212 -0.00191 -0.00154 0.00094 0.00069 0.00096 0.00086 0.00061 0.00088 0.00059 0.00034 0.00061 0.00402 0.00399 0.00412 0.00038 0.00038 0.00037 -0.00015 -0.00024 -0.00017 -0.00042 -0.00044 -0.00040 -0.00028 -0.00030 -0.00026 -0.00029 -0.00031 -0.00027 0.00019 0.00015 0.00020 0.00015 0.00012 0.00017 0.00018 0.00015 0.00020 0.00028 0.00032 0.00034 0.00015 0.00019 0.00021 0.00021 0.00025 0.00027 -0.00001 -0.00004 -0.00003 0.00000 -0.00004 -0.00003 -0.00004 -0.00008 -0.00007 -0.00009 -0.00011 -0.00010 0.00005 0.00003 0.00004 -0.00006 -0.00008 -0.00007 3.85201 3.25772 3.24689 3.24954 3.58694 2.78319 2.77536 2.77624 2.93692 2.09420 2.09378 2.89201 2.08918 2.08980 2.08160 2.08170 2.88867 2.09580 2.09662 2.88912 2.09934 2.09792 2.88913 2.10113 2.09739 2.08569 2.08558 2.09045 2.08507 2.08497 2.09055 2.08498 2.08488 2.09052 1.95883 1.96441 1.82897 1.77195 1.96855 1.97635 2.20219 2.20338 2.19580 1.97037 1.87800 1.89477 1.92879 1.93271 1.85467 1.92065 1.92373 1.92717 1.91763 1.91482 1.85898 1.94297 1.82519 1.82512 1.96612 1.96882 1.92526 1.88573 1.91586 1.90784 1.93881 1.93331 1.88228 1.88008 1.91656 1.92215 1.92891 1.93488 1.88158 1.88075 1.92479 1.91554 1.92771 1.93212 1.88326 1.92851 1.92593 1.92789 1.88891 1.89606 1.89559 1.92385 1.92504 1.92941 1.88755 1.89758 1.89958 1.92292 1.92570 1.92952 1.88783 1.89793 1.89911 -1.08267 0.90344 3.05840 -0.76762 -2.86920 1.29351 1.25755 -2.92799 -0.81296 3.08454 0.95159 -1.04878 0.94873 -1.18421 3.09860 -1.05138 3.09886 1.09849 -2.96353 -0.84685 1.21441 3.01542 -1.16617 0.90327 2.99964 0.89426 -1.17824 -3.09154 -0.97388 1.07526 -0.98736 1.13030 -3.10374 1.06299 -3.10253 -1.05339 -3.13600 1.10331 -1.09045 1.02589 -1.01799 3.07144 -1.01225 -3.05612 1.03331 1.06099 -1.02737 -3.12365 -1.04139 -3.12975 1.05715 -3.13293 1.06189 -1.03440 1.03096 -1.05217 3.12936 -1.06284 3.13721 1.03555 3.13512 1.05198 -1.04967 1.03480 -1.04851 3.13310 3.13835 1.05504 -1.04654 -1.06006 3.13982 1.03824 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.013825 0.002712 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -4.750976e-08 Optimization completed on the basis of negligible forces. -- 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 1 2 2 2 2 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 3 4 5 6 9 10 11 7 15 16 8 17 18 19 20 12 21 22 13 23 24 14 25 26 27 28 29 30 31 32 33 34 35 2.0384 1.7237 1.7182 1.7196 1.8981 1.4729 1.4687 1.4692 1.5542 1.1082 1.108 1.5304 1.1055 1.1059 1.1015 1.1016 1.5286 1.109 1.1095 1.5289 1.1109 1.1102 1.5289 1.1119 1.1099 1.1037 1.1036 1.1062 1.1034 1.1033 1.1063 1.1033 1.1033 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 3 4 4 5 2 2 2 2 2 2 7 7 15 6 6 6 8 8 17 1 1 1 7 7 19 3 3 3 12 12 21 4 4 4 13 13 23 5 5 5 14 14 25 9 9 9 27 27 28 10 10 10 30 30 31 11 11 11 33 33 34 2 2 2 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 4 5 6 5 6 6 9 10 11 7 15 16 15 16 16 8 17 18 17 18 18 7 19 20 19 20 20 12 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 112.2222 112.5563 104.8179 101.5229 112.7747 113.2328 126.1769 126.2345 125.7966 112.8772 107.6074 108.5774 110.5049 110.7359 106.2688 110.0441 110.2188 110.4187 109.8753 109.7124 106.511 111.3237 104.5741 104.5706 112.6514 112.8065 110.3095 108.0432 109.7625 109.3132 111.0918 110.7752 107.8433 107.7209 109.8112 110.1336 110.518 110.859 107.8056 107.7547 110.2782 109.7553 110.4498 110.7041 107.9073 110.4967 110.3539 110.4578 108.225 108.6339 108.6085 110.2278 110.2957 110.5488 108.1478 108.724 108.8375 110.1752 110.3333 110.5537 108.1642 108.7439 108.8116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 6 3 5 6 3 4 6 3 3 3 4 4 4 5 5 5 2 2 2 2 2 2 2 2 2 2 2 2 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 10 10 10 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 9 9 9 10 10 10 11 11 11 7 15 16 7 15 16 7 15 16 12 21 22 13 23 24 14 25 26 8 17 18 8 17 18 8 17 18 1 19 20 1 19 20 1 19 20 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 -62.0719 51.7163 175.2014 -44.0292 -164.439 74.08 72.1737 -167.6521 -46.4907 176.6769 54.4828 -60.1459 54.3088 -67.8854 177.4859 -60.2734 177.5324 62.9038 -170.0282 -48.7497 69.3443 172.7489 -66.8386 51.7325 171.8752 51.2511 -67.4989 -177.1082 -55.774 61.6308 -56.5556 64.7786 -177.8166 60.9215 -177.7442 -60.3395 -179.6903 63.2059 -62.4896 58.7704 -58.3334 175.9711 -58.0078 -175.1116 59.1929 60.7745 -58.8821 -178.9917 -59.6756 -179.3322 60.5582 -179.5157 60.8277 -59.2819 59.0702 -60.2827 179.3008 -60.8961 179.751 59.3345 179.6316 60.2787 -60.1378 59.2947 -60.069 179.5192 179.811 60.4473 -59.9646 -60.7335 179.9028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.0839999999999 AuxInfo=1/0/N:12,13,14,9,10,11,7,8,6,1,3,4,5,2/E:(1,2,3)(4,5,6)(11,12,13)/rA:35BrSiOOOCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s1s7;s3;s4;s5;s9;s10;s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.724805 0.000000 7.113834 1.678059 0.000000 6.015640 1.677006 2.736731 0.000000 6.062349 1.677667 2.726278 2.729946 0.000000 4.252961 1.878625 2.903354 2.925281 2.915466 0.000000 2.847169 2.889348 4.285262 3.457200 3.455622 1.532711 0.000000 1.946793 4.245011 5.417191 4.844200 4.864595 2.515683 1.520289 0.000000 8.368904 2.678242 1.420793 3.254431 3.250581 4.247672 5.522989 6.757715 0.000000 6.324368 2.679767 3.271660 1.420304 4.062555 3.417600 3.996270 5.122731 3.807192 0.000000 6.416616 2.679379 3.249862 4.061887 1.420331 3.403071 3.998083 5.164937 3.794458 5.305730 0.000000 9.492738 3.982894 2.389834 4.623835 4.614059 5.255221 6.672974 7.749538 1.513855 4.899136 4.874152 0.000000 7.028357 3.983072 4.634003 2.389491 5.091843 4.776848 5.050692 6.153766 4.886500 1.513853 6.448517 5.977621 0.000000 7.140571 3.983211 4.614202 5.092254 2.389520 4.761045 5.050340 6.199873 4.875582 6.449294 1.513834 5.952126 7.406459 0.000000 4.527548 2.450565 3.083813 3.152352 3.827313 1.096670 2.157588 2.718876 4.449016 3.165122 4.379819 5.277785 4.556826 5.791813 0.000000 4.565223 2.456466 3.087833 3.838521 3.140840 1.096430 2.157681 2.745320 4.454025 4.398785 3.145558 5.281203 5.809966 4.532586 1.754721 0.000000 2.973634 3.060695 4.563956 3.049085 3.746056 2.167448 1.098075 2.154461 5.680516 3.446033 4.595531 6.918358 4.258134 5.568872 2.524879 3.067841 0.000000 3.006972 3.093285 4.584720 3.788282 3.080586 2.169359 1.098035 2.156537 5.708826 4.628745 3.466583 6.938769 5.606626 4.275249 3.069027 2.507455 1.758228 0.000000 2.488527 4.555516 5.550248 5.000039 5.483028 2.788347 2.180067 1.093441 6.915552 4.972218 5.883011 7.798306 5.988304 7.044418 2.538094 3.118878 2.526518 3.080644 0.000000 2.491979 4.595354 5.595909 5.498139 5.054103 2.814289 2.179837 1.093380 6.964868 5.878849 5.049918 7.848613 7.031039 6.062300 3.117617 2.595810 3.077900 2.509997 1.786643 0.000000 8.573978 2.932359 2.075941 3.631805 2.886317 4.606485 5.751931 7.060322 1.096997 4.486859 3.261983 2.140326 5.475674 4.094448 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5.540225 5.060330 5.597690 2.830835 2.203141 1.101533 6.997934 5.376228 5.997739 7.730086 6.448716 7.131953 2.604200 3.206923 2.536854 3.105459 0.000000 2.549214 4.623186 5.592149 5.546259 5.184243 2.827301 2.205089 1.101583 7.034825 6.256563 5.136810 7.724341 7.399318 6.197953 3.143167 2.641227 3.108427 2.542194 1.808093 0.000000 8.809212 3.052941 2.122232 3.819236 3.093045 4.670778 5.866981 7.155415 1.109038 4.535836 3.685043 2.187815 5.495814 4.592085 5.039612 4.746418 6.084369 5.888212 7.470170 7.302009 0.000000 8.910359 3.188820 2.116868 3.330734 3.940868 4.768564 5.983804 7.236203 1.109478 3.449610 4.948126 2.184146 4.377272 5.944226 4.792531 5.141055 5.958262 6.282415 7.314469 7.580044 1.793034 0.000000 6.095959 3.171403 3.797090 2.120623 4.605016 3.521994 3.905383 4.861595 4.633292 1.110925 5.910495 5.692503 2.182249 6.952629 3.113422 4.560387 3.242197 4.673402 4.586693 5.707399 5.287790 4.225810 0.000000 7.563860 3.071503 3.045800 2.124113 4.394421 4.166473 4.980538 6.129599 3.346153 1.110169 5.747214 4.399329 2.186006 6.770474 3.880732 5.012957 4.536233 5.570754 5.973236 6.804123 4.057384 2.659085 1.794686 0.000000 5.575748 3.064916 4.000061 4.418763 2.127663 3.133007 3.390461 4.384752 4.881896 5.777644 1.111862 5.811662 6.799656 2.182089 4.203025 2.751097 4.144368 2.698463 5.254473 4.183375 4.508232 5.625720 5.999894 6.124561 0.000000 7.239294 3.169335 3.417163 4.591273 2.119573 3.954735 4.717221 5.831449 3.808655 5.882882 1.109889 4.601371 6.920578 2.183832 4.850279 3.553779 5.347659 4.247842 6.537638 5.650267 3.184931 4.678695 6.337387 5.938719 1.796378 0.000000 9.468783 4.292086 2.690511 5.462405 4.825749 5.142837 6.635818 7.543757 2.176257 5.889564 4.994689 1.103702 7.155443 6.205743 5.199825 4.842741 7.101912 6.864715 7.677013 7.443718 2.532670 3.101464 6.297359 5.206342 5.440465 4.173171 0.000000 9.543528 4.375868 2.672903 5.122546 5.397197 5.213154 6.721046 7.600541 2.174398 5.091962 5.975535 1.103639 6.331645 7.253589 4.941552 5.210588 6.977292 7.188183 7.505611 7.696112 3.102527 2.533329 5.425181 4.203206 6.382283 5.389350 1.788320 0.000000 10.592902 4.986208 3.400204 5.679856 5.506036 6.227779 7.664509 8.729691 2.177662 5.861811 5.971556 1.106221 6.878150 6.988523 6.216264 6.183674 7.913624 7.917819 8.805603 8.800641 2.539013 2.526290 6.465724 4.987685 6.628869 5.247428 1.795024 1.794687 0.000000 6.829642 4.352470 5.375096 2.664091 5.048146 5.170701 5.038218 6.198916 5.856094 2.172870 6.466713 7.201939 1.103370 7.014140 5.190201 6.236761 4.094320 5.405836 6.194163 7.149311 6.149196 5.246451 2.528903 3.100357 6.751955 7.120113 7.888217 7.199441 7.762769 0.000000 8.167711 4.289768 4.883139 2.675008 4.869337 5.635331 5.915064 7.238754 4.912729 2.173698 6.330503 6.240401 1.103322 6.847077 5.687333 6.581958 5.182073 6.204152 7.281388 8.055780 5.143213 4.101974 3.098567 2.530660 6.874113 6.780946 7.058506 6.337566 6.593173 1.786922 0.000000 8.068108 4.980116 5.472532 3.393774 5.993485 5.869035 6.102863 7.170564 5.729806 2.179127 7.450896 6.856925 1.106268 8.174604 5.606205 6.901497 5.256126 6.658604 6.951235 8.084926 6.244964 4.901628 2.525149 2.535079 7.802961 7.897108 7.708338 6.662763 7.306767 1.795805 1.797041 0.000000 8.001772 4.358523 5.081160 5.045999 2.666043 5.522766 5.780783 7.090695 5.142309 6.448853 2.172168 6.263654 6.989016 1.103324 6.510453 5.484128 6.085290 5.035286 7.919650 7.128164 4.239492 5.637472 7.128731 6.703158 3.097714 2.529300 6.120952 7.153718 6.646997 7.000022 6.580655 8.063529 0.000000 6.544218 4.285023 5.488830 4.892802 2.674741 4.971117 4.767022 5.964665 5.977701 6.355713 2.174138 7.195483 6.872718 1.103271 6.046641 5.003896 5.067914 3.828210 6.904432 6.037865 5.302067 6.442584 6.833916 6.869421 2.526984 3.099600 7.041550 7.925120 7.778820 6.630214 6.679173 7.974468 1.787029 0.000000 7.525041 4.976990 5.748263 6.003508 3.394653 5.575826 5.686626 6.722932 6.103400 7.455001 2.179176 7.035641 8.176406 1.106248 6.644648 5.259022 6.245572 4.792698 7.671201 6.518507 5.311286 6.800017 7.933606 7.770659 2.528707 2.528512 6.641271 7.872565 7.558260 8.093950 7.947742 9.256308 1.795975 1.796692 0.000000 0.5072558 0.1687167 0.1515254 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= 185 185 185 185 185 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8385 NPrTT= 39962 LenC2= 7787 LenP2D= 23945. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 191 RedAO= T EigKep= 4.35D-03 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 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= 184 184 184 184 184 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -882.803146949976 -882.910691387754 -0.107544437778 -883.231140024913 -0.320448637159 -883.239568280252 -0.008428255339 -883.246782857749 -0.007214577498 -883.247101783093 -0.000318925344 -883.247116861254 -0.000015078161 -883.247120159966 -0.000003298711 -883.247120245006 -0.000000085040 -883.247120255830 -0.000000010824 -883.247120256980 -0.000000001151 -883.247120257024 -0.000000000043 -883.247120257021 0.000000000003 -883.247120257 13 8.714244235773e+02 -4.253269321553e+03 1.407100694899e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=171782819. IVT= 130355 IEndB= 130355 NGot= 939524096 MDV= 771280126 LenX= 771280126 LenY= 771243204 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 9.15606207e-01 1.29604689e-02 9.25020986e-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 35 14 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024552050 0.000084969 -0.012149720 -0.025990781 -0.002366518 0.009116796 -0.009154810 0.000307734 0.023816359 0.001172300 -0.010875398 -0.024954165 0.000596586 0.010826247 -0.025608584 0.003155810 0.000532549 0.006727338 0.004915995 0.000564870 -0.005172024 0.014296036 -0.000330270 0.007386920 0.026969126 0.000591584 -0.000180021 0.000625472 0.023248276 0.000420469 0.001887462 -0.022977312 0.000267674 0.000624293 -0.000090993 0.006433983 0.000100362 0.000844052 -0.006430039 0.000176341 -0.000869662 -0.006530200 0.000909995 0.005562718 0.006037957 0.001701715 -0.005541141 0.005815843 -0.001441034 0.003874777 -0.003748044 -0.001421231 -0.003890919 -0.003623274 0.000348672 0.004424240 0.003563198 -0.000025108 -0.004432911 0.003605528 0.000611754 -0.005135129 -0.007807473 0.000459837 0.005359245 -0.007715060 -0.007094005 0.001381650 0.007844443 0.005443500 0.000881259 0.008139943 -0.006950179 -0.001632136 0.007934314 0.005402026 -0.000507707 0.008107494 -0.000037595 -0.005812430 0.002574008 -0.000334575 0.005801276 0.002733535 0.007211258 0.000190612 -0.002670052 -0.005438393 -0.000389666 -0.002732752 0.005737958 -0.000295818 -0.002214442 -0.000238052 0.007126286 0.002988945 0.005651412 0.000590135 -0.002218603 -0.005460715 0.000107676 -0.002768730 0.000140618 -0.007152144 0.003008438 0.026969126 0.008305699 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -883.265440343482 -883.265474054765 -0.000033711282 -883.265473482394 0.000000572371 -883.265474302049 -0.000000819655 -883.265474310356 -0.000000008307 -883.265474313375 -0.000000003019 -883.265474313559 -0.000000000184 -883.265474313555 0.000000000003 -883.265474314 8 8.703262518726e+02 -4.194109826027e+03 1.378437386184e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=171782819. IVT= 130355 IEndB= 130355 NGot= 939524096 MDV= 771280126 LenX= 771280126 LenY= 771243204 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= 18336 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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0.02513 0.06525 -0.09598 -0.06136 -0.03499 0.03297 -0.01603 0.04761 0.01851 -0.05928 -0.04593 0.04296 -0.01625 0.00117 0.05801 -0.09052 -0.04857 0.01588 0.00123 -0.00759 0.00344 0.00988 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.21332 0.76919 1.03783 1.35753 1.25665 0.28636 0.56418 0.47995 0.02795 0.02953 0.02443 0.74952 1.22060 0.89634 1.08408 0.83334 0.09989 1.97508 1.97256 1.97181 0.01024 0.01167 0.01266 0.43739 0.39801 0.38426 0.16219 0.09606 0.13319 1.13227 0.85964 0.91884 0.95097 0.97897 1.27647 1.19071 0.25636 0.53591 0.50202 1.13225 0.85966 0.91897 0.94894 1.28184 0.97576 1.19373 0.53609 0.24887 0.49242 1.13226 0.85965 0.91999 0.94877 1.28303 0.97453 1.19177 0.53343 0.24634 0.49143 1.17420 0.81431 0.69807 0.80325 0.87838 0.91611 0.91235 0.18058 0.29553 0.23997 1.17429 0.81425 0.72380 0.61118 0.82316 0.94630 0.88900 0.00111 0.17326 0.10498 1.17450 0.81408 0.72868 0.82348 0.73230 0.96555 0.87142 0.09676 0.29571 0.17007 1.17445 0.81430 0.74682 0.59173 0.68907 0.96183 0.91630 0.01848 0.17918 0.10524 1.17445 0.81429 0.74645 0.59177 0.95432 0.69091 0.92043 0.17515 0.02569 0.11805 1.17445 0.81430 0.74621 0.59337 0.95464 0.69286 0.91878 0.17404 0.02617 0.12192 1.17424 0.81435 0.72773 0.67263 0.90076 0.93072 0.88031 0.17341 0.23927 0.14616 1.17424 0.81435 0.72823 0.67237 0.93433 0.90199 0.87551 0.24417 0.17264 0.13707 1.17424 0.81435 0.72814 0.67318 0.93480 0.90098 0.87630 0.24389 0.17069 0.13781 0.50447 0.23935 0.50505 0.24081 0.50993 0.24290 0.51107 0.25153 0.51082 0.21536 0.51096 0.21622 0.51546 0.27602 0.51663 0.28376 0.51667 0.28835 0.51639 0.28275 0.51677 0.29237 0.51649 0.27941 0.50922 0.26702 0.50902 0.26485 0.50791 0.29022 0.50861 0.26058 0.50868 0.26209 0.50803 0.29434 0.50864 0.26184 0.50852 0.26018 0.50795 0.29391 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Br Si O O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.046920 1.551100 -0.602157 -0.588536 -0.581203 -0.912749 -0.261330 -0.672564 -0.197393 -0.211502 -0.216732 -0.659582 -0.654890 -0.654389 0.256180 0.254142 0.247169 0.237400 0.273820 0.272819 0.208519 0.199610 0.194985 0.200858 0.190851 0.204103 0.223760 0.226129 0.201870 0.230807 0.229231 0.197629 0.229520 0.231304 0.198143 0.00000 1.20842670e+00 8.15488142e-03 8.35060688e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0715 0.0207 2.1225 3.7336 -116.1529 -91.9598 -107.6427 -0.2256 -1.4893 -0.2916 -10.9011 13.2920 -2.3909 -0.2256 -1.4893 -0.2916 281.0652 8.6904 -23.9312 52.2625 10.6297 -15.9004 33.3794 1.7875 -14.1109 -1.7384 -5409.9565 -1888.8957 -1055.2593 -143.6599 196.3463 -119.6436 13.4909 60.1153 15.5157 -1162.6076 -980.2707 -497.7321 10.7758 20.1926 -39.5640 0 -883.2654743 8.902E-9 7.41E-6 -8.1047141,9.8822873,-1.7775732,-0.1677298,-1.1072912,-0.2167958 C01[X(C9H21Br1O3Si1)] 1.2084267 0.0081549 0.8350607 @ 0.000000373 -0.000008231 -0.000008565 -0.000005587 -0.000008062 -0.000021405 0.000021274 -0.000004553 0.000019349 0.000002044 -0.000006467 -0.000009304 -0.000009348 -0.000005502 0.000018711 -0.000000841 -0.000006074 0.000001096 0.000003159 -0.000006763 -0.000004804 -0.000005036 -0.000008124 -0.000007805 -0.000021930 -0.000005022 0.000015152 -0.000000673 0.000007430 0.000005932 0.000011965 0.000017561 -0.000017136 0.000002567 0.000009033 0.000002553 -0.000002285 0.000000659 0.000006154 0.000007854 0.000003942 -0.000006765 -0.000006182 -0.000002061 -0.000002939 0.000001488 -0.000001965 -0.000000291 -0.000001975 -0.000004716 -0.000002975 0.000000325 -0.000003327 -0.000004207 -0.000003183 -0.000008032 -0.000005074 -0.000000614 -0.000008273 -0.000007268 0.000003741 0.000008855 -0.000002477 -0.000002217 0.000007695 0.000000299 -0.000002609 -0.000000768 0.000005187 -0.000004892 0.000003089 0.000008222 0.000002063 0.000000000 -0.000003937 0.000003264 0.000001728 0.000000017 -0.000000835 -0.000000250 0.000008268 -0.000009509 -0.000000704 0.000005019 -0.000004120 0.000004107 0.000007647 0.000000282 0.000003067 0.000005407 -0.000000525 0.000006223 0.000006126 -0.000003072 0.000004432 0.000007641 0.000008138 0.000004584 -0.000004502 0.000008003 0.000002237 -0.000007329 0.000008894 0.000004252 -0.000005997 264.0839999999999 AuxInfo=1/0/N:12,13,14,9,10,11,7,8,6,1,3,4,5,2/E:(1,2,3)(4,5,6)(11,12,13)/rA:35BrSiOOOCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s1s7;s3;s4;s5;s9;s10;s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000104075 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C9H21BrO3Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.0839999999999 0 1 AuxInfo=1/0/N:12,13,14,9,10,11,7,8,6,1,3,4,5,2/E:(1,2,3)(4,5,6)(11,12,13)/rA:35BrSiOOOCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s1s7;s3;s4;s5;s9;s10;s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17211.inp" -scrdir="/scratch/" chk=000104075-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 000104075 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 79 28 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 27.9769284 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000112 0.000037 0.086598 0.029203 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.263806e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1062.0807082245 191 427 191 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.0839999999999 AuxInfo=1/0/N:12,13,14,9,10,11,7,8,6,1,3,4,5,2/E:(1,2,3)(4,5,6)(11,12,13)/rA:35BrSiOOOCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s1s7;s3;s4;s5;s9;s10;s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.831623 0.000000 7.208179 1.723747 0.000000 6.108821 1.718210 2.857240 0.000000 6.220914 1.719631 2.864005 2.662674 0.000000 4.375681 1.898130 2.871892 3.013332 3.022446 0.000000 2.960737 2.883090 4.272499 3.456326 3.524228 1.554208 0.000000 2.038430 4.252153 5.394969 4.868030 4.957484 2.527451 1.530364 0.000000 8.598046 2.852689 1.472852 3.562148 3.489488 4.313502 5.640811 6.839233 0.000000 6.716048 2.844709 3.423098 1.468653 4.083155 3.789283 4.286129 5.474534 3.989811 0.000000 6.421436 2.840955 3.645735 4.088180 1.469162 3.560054 4.003256 5.204635 4.242034 5.488802 0.000000 9.562217 4.100704 2.429072 4.962723 4.799033 5.187258 6.659890 7.667969 1.528552 5.200695 5.274157 0.000000 7.427757 4.092231 4.789571 2.421007 4.959421 5.119331 5.316376 6.517760 5.105503 1.528868 6.421342 6.379851 0.000000 7.098185 4.091115 4.994116 4.969065 2.421935 4.908706 5.034647 6.237452 5.354483 6.424491 1.528868 6.448610 7.090168 0.000000 4.678840 2.470547 2.999808 3.281289 3.927572 1.108200 2.202343 2.754108 4.448110 3.619893 4.577939 5.150859 5.035616 5.963489 0.000000 4.700162 2.484051 3.063362 3.929607 3.266475 1.107968 2.205120 2.792581 4.468227 4.774370 3.351801 5.121585 6.143004 4.781290 1.773034 0.000000 3.106221 3.040573 4.539209 3.013983 3.777853 2.196692 1.105542 2.171320 5.818030 3.673599 4.563375 6.959535 4.500834 5.462957 2.576653 3.117771 0.000000 3.096594 3.095391 4.609942 3.761267 3.149216 2.199498 1.105874 2.169482 5.869777 4.853329 3.383450 6.963215 5.758091 4.199161 3.118018 2.554333 1.772032 0.000000 2.549234 4.589810 5.540225 5.060331 5.597690 2.830836 2.203141 1.101533 6.997935 5.376227 5.997739 7.730086 6.448717 7.131954 2.604200 3.206923 2.536855 3.105460 0.000000 2.549213 4.623186 5.592149 5.546259 5.184243 2.827302 2.205089 1.101583 7.034825 6.256563 5.136810 7.724341 7.399318 6.197952 3.143167 2.641227 3.108427 2.542194 1.808093 0.000000 8.809212 3.052941 2.122232 3.819236 3.093046 4.670778 5.866981 7.155415 1.109038 4.535836 3.685043 2.187815 5.495814 4.592086 5.039613 4.746418 6.084368 5.888212 7.470171 7.302010 0.000000 8.910360 3.188820 2.116868 3.330735 3.940869 4.768565 5.983804 7.236203 1.109479 3.449611 4.948127 2.184146 4.377273 5.944227 4.792532 5.141055 5.958262 6.282415 7.314470 7.580045 1.793034 0.000000 6.095960 3.171402 3.797090 2.120623 4.605016 3.521994 3.905383 4.861595 4.633292 1.110925 5.910495 5.692503 2.182249 6.952629 3.113423 4.560387 3.242198 4.673403 4.586694 5.707400 5.287790 4.225810 0.000000 7.563860 3.071503 3.045800 2.124113 4.394421 4.166473 4.980538 6.129599 3.346154 1.110169 5.747214 4.399329 2.186006 6.770474 3.880732 5.012957 4.536233 5.570754 5.973236 6.804123 4.057384 2.659086 1.794685 0.000000 5.575749 3.064916 4.000061 4.418763 2.127663 3.133007 3.390461 4.384752 4.881895 5.777644 1.111861 5.811661 6.799656 2.182088 4.203025 2.751097 4.144368 2.698463 5.254474 4.183375 4.508232 5.625721 5.999894 6.124562 0.000000 7.239295 3.169336 3.417163 4.591273 2.119574 3.954734 4.717221 5.831449 3.808655 5.882882 1.109889 4.601370 6.920578 2.183832 4.850279 3.553779 5.347659 4.247842 6.537639 5.650267 3.184931 4.678695 6.337388 5.938719 1.796378 0.000000 9.468783 4.292087 2.690512 5.462405 4.825750 5.142838 6.635818 7.543757 2.176257 5.889565 4.994690 1.103702 7.155445 6.205743 5.199826 4.842742 7.101912 6.864715 7.677014 7.443718 2.532671 3.101464 6.297359 5.206343 5.440465 4.173171 0.000000 9.543528 4.375868 2.672903 5.122546 5.397198 5.213154 6.721045 7.600540 2.174398 5.091962 5.975536 1.103640 6.331646 7.253590 4.941552 5.210588 6.977292 7.188183 7.505611 7.696113 3.102528 2.533329 5.425181 4.203206 6.382283 5.389350 1.788321 0.000000 10.592903 4.986209 3.400204 5.679856 5.506038 6.227779 7.664509 8.729691 2.177662 5.861812 5.971558 1.106222 6.878151 6.988524 6.216265 6.183675 7.913624 7.917819 8.805604 8.800641 2.539013 2.526290 6.465724 4.987686 6.628870 5.247429 1.795025 1.794688 0.000000 6.829643 4.352470 5.375097 2.664092 5.048147 5.170701 5.038218 6.198916 5.856094 2.172871 6.466713 7.201939 1.103370 7.014140 5.190201 6.236761 4.094320 5.405836 6.194163 7.149311 6.149196 5.246451 2.528903 3.100357 6.751955 7.120114 7.888218 7.199442 7.762770 0.000000 8.167712 4.289768 4.883139 2.675008 4.869337 5.635331 5.915063 7.238754 4.912729 2.173699 6.330503 6.240401 1.103322 6.847077 5.687333 6.581958 5.182073 6.204152 7.281388 8.055780 5.143213 4.101975 3.098567 2.530660 6.874113 6.780945 7.058507 6.337567 6.593173 1.786922 0.000000 8.068108 4.980116 5.472531 3.393775 5.993485 5.869035 6.102863 7.170563 5.729806 2.179127 7.450896 6.856924 1.106268 8.174604 5.606205 6.901497 5.256125 6.658604 6.951235 8.084926 6.244964 4.901628 2.525148 2.535079 7.802961 7.897108 7.708338 6.662763 7.306767 1.795805 1.797042 0.000000 8.001773 4.358523 5.081160 5.045999 2.666043 5.522766 5.780783 7.090694 5.142309 6.448854 2.172168 6.263653 6.989016 1.103324 6.510453 5.484128 6.085289 5.035286 7.919651 7.128164 4.239491 5.637472 7.128731 6.703158 3.097714 2.529300 6.120952 7.153718 6.646997 7.000023 6.580654 8.063529 0.000000 6.544219 4.285024 5.488831 4.892803 2.674740 4.971117 4.767022 5.964666 5.977701 6.355713 2.174138 7.195482 6.872719 1.103270 6.046642 5.003897 5.067914 3.828210 6.904433 6.037865 5.302067 6.442585 6.833916 6.869421 2.526984 3.099600 7.041551 7.925120 7.778821 6.630214 6.679173 7.974468 1.787029 0.000000 7.525041 4.976990 5.748264 6.003508 3.394653 5.575826 5.686626 6.722932 6.103400 7.455001 2.179175 7.035641 8.176406 1.106248 6.644649 5.259023 6.245571 4.792698 7.671202 6.518507 5.311287 6.800018 7.933606 7.770659 2.528707 2.528513 6.641271 7.872565 7.558260 8.093951 7.947741 9.256308 1.795974 1.796692 0.000000 C9H21BrO3Si C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.0839999999999 AuxInfo=1/0/N:12,13,14,9,10,11,7,8,6,1,3,4,5,2/E:(1,2,3)(4,5,6)(11,12,13)/rA:35BrSiOOOCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s1s7;s3;s4;s5;s9;s10;s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5072558 0.1687167 0.1515254 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8385 NPrTT= 39962 LenC2= 7787 LenP2D= 23945. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 191 RedAO= T EigKep= 4.35D-03 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 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= 185 185 185 185 185 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -882.842795660179 -882.925578638219 -0.082782978040 -883.242359006292 -0.316780368072 -883.255267309714 -0.012908303422 -883.264665393351 -0.009398083637 -883.265383245668 -0.000717852317 -883.265406089736 -0.000022844068 -883.265413817371 -0.000007727635 -883.265413938291 -0.000000120920 -883.265413963236 -0.000000024944 -883.265413964889 -0.000000001654 -883.265413965087 -0.000000000198 -883.265413965114 -0.000000000027 -883.265413965 13 8.703263840843e+02 -4.194109920293e+03 1.378437414019e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=171783139. IVT= 130675 IEndB= 130675 NGot= 939524096 MDV= 771279806 LenX= 771279806 LenY= 771242884 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523551 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=171662853. 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 107 vectors produced by pass 0 Test12= 7.86D-15 1.00D-09 XBig12= 1.69D+02 5.76D+00. AX will form 107 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.86D-15 1.00D-09 XBig12= 1.53D+01 8.62D-01. 105 vectors produced by pass 2 Test12= 7.86D-15 1.00D-09 XBig12= 5.18D-02 4.15D-02. 105 vectors produced by pass 3 Test12= 7.86D-15 1.00D-09 XBig12= 1.17D-05 4.37D-04. 48 vectors produced by pass 4 Test12= 7.86D-15 1.00D-09 XBig12= 8.38D-10 3.23D-06. 4 vectors produced by pass 5 Test12= 7.86D-15 1.00D-09 XBig12= 1.13D-13 3.51D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 474 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.269 0.034 139.314 -13.085 -0.361 125.381 248.176 0.313 199.436 -24.442 -0.391 200.458 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1978.900S 2017-07-29T01:54:20.000+02:00 -65.52513 -18.75578 -18.75301 -18.75143 -9.95355 -9.95324 -9.95154 -9.95055 -9.91705 -9.90397 -9.88756 -9.88488 -9.88378 -5.14023 -3.55219 -3.55139 -3.54905 -0.92281 -0.90018 -0.89872 -0.75645 -0.70571 -0.68427 -0.67658 -0.67314 -0.61689 -0.56353 -0.55584 -0.54712 -0.54386 -0.48493 -0.44399 -0.44172 -0.43086 -0.41893 -0.41832 -0.41088 -0.39088 -0.37991 -0.37511 -0.36134 -0.35770 -0.35052 -0.34395 -0.33546 -0.33157 -0.32315 -0.32266 -0.31673 -0.31557 -0.31173 -0.30401 -0.27782 -0.26387 -0.24123 -0.23696 -0.23552 -0.23270 -0.22817 -0.22327 -0.05321 0.01203 0.03616 0.04055 0.04148 0.04656 0.05156 0.07592 0.08005 0.09643 0.09855 0.10448 0.10980 0.11209 0.12409 0.12860 0.13661 0.14114 0.14851 0.15272 0.15469 0.16081 0.16712 0.16883 0.17046 0.17864 0.18031 0.18177 0.18321 0.18691 0.19064 0.19133 0.19359 0.19520 0.20099 0.22059 0.22469 0.24086 0.26270 0.26708 0.26805 0.27311 0.28388 0.28447 0.29172 0.29486 0.29642 0.30388 0.30886 0.31212 0.32362 0.33062 0.33432 0.37242 0.37996 0.39426 0.39894 0.40754 0.41617 0.42892 0.43893 0.45492 0.46255 0.46697 0.47978 0.49459 0.50243 0.51946 0.53646 0.55228 0.57819 0.74604 0.77124 0.79367 0.80974 0.81936 0.83930 0.84950 0.85945 0.88226 0.89024 0.90423 0.92815 0.93197 0.94274 0.96255 0.97554 1.00766 1.01976 1.03674 1.05719 1.06602 1.07064 1.07782 1.07859 1.08182 1.08253 1.08594 1.10555 1.10868 1.11599 1.12747 1.15940 1.17016 1.18090 1.21759 1.26340 1.27378 1.29985 1.36135 1.57430 1.63343 1.74562 4.95854 5.01856 5.06258 5.59157 6.58090 22.47407 22.49532 22.50033 22.50898 22.59404 22.62180 22.62476 22.62704 22.64627 41.49718 41.50434 41.56311 142.95744 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Br Si O O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.046938 1.551203 -0.602148 -0.588566 -0.581194 -0.912751 -0.261294 -0.672558 -0.197261 -0.211611 -0.216772 -0.659553 -0.654838 -0.654362 0.256134 0.254114 0.247151 0.237367 0.273814 0.272816 0.208500 0.199571 0.195000 0.200887 0.190858 0.204118 0.223747 0.226120 0.201862 0.230784 0.229225 0.197619 0.229516 0.231297 0.198145 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 Br Si O O O C C C C C C C C C -0.046938 1.551203 -0.602148 -0.588566 -0.581194 -0.402504 0.223224 -0.125928 0.210810 0.184276 0.178204 -0.007824 0.002789 0.004596 0.00000 1.16398374e+00 9.28012352e-02 -8.91259923e-01 1.80269315e+02 3.40668000e-02 1.39313624e+02 -1.30846974e+01 -3.61210214e-01 1.25381422e+02 -34.0772 -29.6771 -7.9583 -5.7980 -0.0013 -0.0006 -0.0006 7.1284 15.0529 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -33.8377 -27.9512 -6.7194 20.8182 33.1396 40.5281 58.3921 61.6709 65.4844 74.9627 90.2731 107.7906 127.3582 167.3194 199.1558 207.4912 242.4185 244.0302 250.6928 267.0099 276.0999 281.3265 317.7412 368.1696 420.5137 452.0674 569.5522 624.5241 677.9068 703.0128 744.2366 776.5999 793.8971 799.0356 802.4225 809.4730 934.5582 940.6973 945.5102 973.1069 1007.2625 1057.1797 1057.7528 1059.9440 1069.3394 1080.5281 1101.9573 1102.1974 1103.5408 1133.7936 1135.6850 1136.4626 1200.9048 1239.3444 1249.6974 1257.3553 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