Gaussian 09 GINC-KIMIK2080 CBGUSER 000290135 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 386.36256099999986 0 1 AuxInfo=1/0/N:13,14,15,16,11,10,6,7,12,17,8,9,1,2,3,5,4/E:(1,2)(3,4)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,16.1,17.4/rA:31BrBrClP4O1CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s2s7s8;s4;s10;s11;s12;s12;s13;s14;s3s15s16;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15144.inp" -scrdir="/scratch/" chk=000290135.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290135 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 79 79 35 31 16 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 78.9183361 78.9183361 34.9688527 30.9737634 15.9949146 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 3 3 3 1 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 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 1 2 3 4 4 4 4 6 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 8 9 17 5 6 7 10 8 18 19 9 20 21 9 22 23 11 24 25 12 26 27 13 14 15 28 16 29 17 30 17 31 2.0084 2.0008 1.7266 1.4918 1.8935 1.8969 1.8748 1.5076 1.1032 1.1137 1.511 1.1097 1.1056 1.5395 1.118 1.1176 1.5259 1.1105 1.1074 1.5086 1.1169 1.1114 1.4042 1.404 1.3968 1.0903 1.397 1.0889 1.3967 1.0899 1.3965 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 4 4 4 9 9 20 1 1 1 6 6 9 2 2 2 7 7 8 4 4 4 11 11 24 10 10 10 12 12 26 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 3 3 15 4 4 4 4 4 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 7 10 7 10 10 8 18 19 18 19 19 9 20 21 20 21 21 6 9 22 9 22 22 7 8 23 8 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 14 14 15 28 28 16 29 29 17 30 30 17 31 31 15 16 16 116.9407 116.8771 115.0579 95.3417 104.9218 105.2204 105.445 112.2544 108.7681 114.5434 110.9953 104.8243 105.9782 109.4363 111.0917 113.8394 111.5729 105.0057 111.3024 107.9013 101.9612 112.1161 111.1634 111.9129 111.1691 107.2491 102.4396 112.8039 110.935 111.7087 109.0918 109.4453 111.3443 110.2018 111.4872 105.2086 109.9543 111.0821 111.6145 109.5486 109.4461 105.0776 120.0526 120.2151 119.7308 120.4278 119.9867 119.5855 120.4249 120.0705 119.5047 118.7146 120.6813 120.6041 118.7134 120.7027 120.5839 119.0148 118.9967 121.9885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 5 5 5 7 7 7 10 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 7 7 7 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 1 1 1 6 6 6 22 22 22 4 4 4 24 24 24 25 25 25 10 10 26 26 27 27 11 11 14 14 11 11 13 13 12 12 28 28 12 12 29 29 13 13 30 30 14 14 31 31 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 11 24 25 11 24 25 11 24 25 1 9 22 1 9 22 1 9 22 2 8 23 2 8 23 2 8 23 2 7 23 2 7 23 2 7 23 12 26 27 12 26 27 12 26 27 13 14 13 14 13 14 15 28 15 28 16 29 16 29 17 30 17 30 17 31 17 31 3 16 3 16 3 15 3 15 137.634 -97.0077 18.5248 13.7963 139.1546 -105.3129 -93.529 31.8293 147.3618 -120.824 2.3279 117.8194 3.0618 126.2137 -118.2948 110.1273 -126.7209 -11.2293 -49.6564 70.9893 -173.1203 -179.6115 -58.9659 56.9245 80.464 -158.8904 -43.0 93.554 -27.4157 -153.523 -30.3707 -151.3404 82.5524 -148.8288 90.2015 -35.9058 100.9562 -19.5589 -145.7483 -19.3712 -139.8862 93.9244 -137.9975 101.4874 -24.702 146.6298 -90.6366 35.1369 -90.4574 32.2762 158.0497 35.2412 157.9748 -76.2517 173.0019 51.5704 -65.3415 52.8208 -68.6107 174.4774 -63.619 174.9494 58.0375 -93.246 86.3011 29.0982 -151.3548 143.8129 -36.6401 179.6978 -0.3764 0.1485 -179.9257 -179.6851 0.2888 -0.1366 179.8373 -0.0866 179.8551 179.9872 -0.0711 0.0633 -179.906 -179.9108 0.1199 -179.9938 0.0128 0.0645 -179.9289 -179.9946 -0.0012 -0.0253 179.9681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 9316 NPrTT= 44323 LenC2= 8175 LenP2D= 25712. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 216 RedAO= T EigKep= 7.91D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00177 0.00253 0.00428 0.00740 0.01476 0.01786 0.02045 0.02079 0.02088 0.02123 0.02132 0.02132 0.02133 0.02136 0.02227 0.03722 0.03877 0.04280 0.04496 0.04792 0.04895 0.04994 0.05329 0.05515 0.05582 0.05900 0.06350 0.06810 0.07257 0.07389 0.07795 0.08010 0.09181 0.09404 0.09511 0.09946 0.11161 0.11931 0.12635 0.12738 0.14072 0.14612 0.15642 0.15992 0.15999 0.16007 0.16054 0.19109 0.20062 0.20453 0.21085 0.21354 0.21649 0.22001 0.22041 0.23072 0.24710 0.24923 0.25066 0.27497 0.30055 0.30142 0.30523 0.31587 0.31794 0.31856 0.32155 0.32284 0.32456 0.32471 0.32562 0.32868 0.33062 0.33382 0.33890 0.34785 0.34835 0.34913 0.35105 0.41729 0.41785 0.45045 0.46068 0.46210 0.47700 0.66669 RFO step: Lambda=-1.96116750D-08. 1 2 0.00131883 0.00000085 0.00000051 0.00000003 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 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 D88 D89 D90 D91 D92 D93 3.91223 3.88705 3.45037 3.05313 3.61245 3.61829 3.57482 2.89966 2.07827 2.08821 2.90213 2.07767 2.08748 2.91463 2.07684 2.07662 2.93344 2.08977 2.08696 2.87604 2.09014 2.09254 2.68101 2.68018 2.67009 2.07215 2.67039 2.07288 2.66067 2.06691 2.66060 2.06708 2.03563 2.04078 1.95710 1.63592 1.89287 1.87189 1.86004 1.94924 1.85425 1.97051 1.92197 1.90411 1.85220 1.90837 1.90746 1.97531 1.91099 1.90807 1.91910 1.84974 1.78908 1.92722 1.99360 1.97418 1.92124 1.84427 1.79956 1.92713 1.99205 1.96924 1.93277 1.86335 1.89827 1.91774 1.96176 1.88674 1.94159 1.88791 1.91179 1.93190 1.92061 1.86830 2.10381 2.11267 2.06635 2.11615 2.08812 2.07889 2.11727 2.08954 2.07635 2.07106 2.11008 2.10203 2.07002 2.11073 2.10242 2.07879 2.07887 2.12551 2.30655 -1.81716 0.25719 0.16483 2.32430 -1.88454 -1.74765 0.41182 2.48617 -1.93177 0.20432 2.29228 0.20589 2.34198 -1.85325 2.13683 -2.01027 0.07769 -0.85471 1.23251 -3.01867 -3.12771 -1.04049 0.99152 1.40830 -2.78767 -0.75566 1.53245 -0.50262 -2.75088 -0.61377 -2.64883 1.38608 -2.74674 1.50139 -0.74688 1.49636 -0.53326 -2.77335 -0.59664 -2.62625 1.41684 -2.73004 1.52353 -0.71656 2.82591 -1.38026 0.87219 -1.37957 0.69744 2.94989 0.87916 2.95617 -1.07455 2.99222 0.86688 -1.16377 0.93798 -1.18736 3.06517 -1.16383 2.99402 0.96337 -1.56812 1.54433 0.53142 -2.63931 2.59301 -0.57773 3.10996 -0.04009 -0.00325 3.12988 -3.11089 0.03770 0.00217 -3.13242 0.00096 3.13605 -3.13222 0.00288 0.00116 -3.13552 3.13581 -0.00088 3.13863 0.00255 0.00350 -3.13258 -3.13967 -0.00359 -0.00295 3.13313 0.00002 0.00001 -0.00003 -0.00008 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00017 0.00005 -0.00012 -0.00017 0.00000 -0.00015 0.00000 0.00003 0.00000 0.00002 0.00006 -0.00001 0.00002 -0.00007 -0.00002 -0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00002 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00004 0.00001 0.00001 0.00002 0.00002 -0.00024 -0.00012 -0.00002 0.00008 0.00033 -0.00003 0.00012 -0.00007 -0.00004 0.00003 -0.00001 0.00010 -0.00010 0.00014 -0.00001 -0.00006 -0.00006 -0.00007 0.00004 0.00000 -0.00003 0.00001 0.00005 0.00007 -0.00005 0.00004 -0.00001 -0.00007 0.00003 -0.00007 -0.00004 0.00013 0.00014 0.00000 -0.00017 0.00002 0.00000 -0.00006 0.00008 0.00000 -0.00005 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00004 0.00001 -0.00005 0.00003 -0.00002 -0.00001 0.00001 0.00004 -0.00006 0.00012 0.00012 0.00013 0.00040 0.00041 0.00042 0.00004 0.00004 0.00005 -0.00033 -0.00034 -0.00039 -0.00040 -0.00042 -0.00046 -0.00027 -0.00028 -0.00033 0.00046 0.00056 0.00041 0.00046 0.00056 0.00041 0.00031 0.00042 0.00027 -0.00032 -0.00030 -0.00036 -0.00043 -0.00041 -0.00047 -0.00040 -0.00039 -0.00044 0.00027 0.00030 0.00032 0.00033 0.00036 0.00038 0.00046 0.00049 0.00051 0.00001 0.00006 -0.00002 -0.00008 -0.00003 -0.00011 -0.00004 0.00001 -0.00007 -0.00057 -0.00068 -0.00059 -0.00056 -0.00068 -0.00059 -0.00045 -0.00056 -0.00047 0.00156 0.00157 0.00163 0.00164 0.00163 0.00164 0.00001 -0.00007 0.00000 -0.00008 0.00002 -0.00001 0.00003 0.00000 -0.00003 -0.00003 0.00005 0.00005 -0.00003 -0.00004 0.00001 -0.00001 0.00004 0.00004 0.00004 0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00002 -0.00002 0.00003 0.00007 -0.00003 -0.00004 0.00006 -0.00004 0.00001 -0.00004 0.00005 0.00001 0.00001 0.00005 -0.00003 -0.00002 -0.00001 -0.00006 -0.00006 -0.00005 0.00004 0.00004 0.00007 -0.00003 -0.00001 -0.00004 0.00000 0.00002 0.00005 0.00000 -0.00004 0.00001 -0.00003 0.00001 0.00005 0.00002 -0.00003 -0.00001 -0.00001 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-0.00051 -0.00073 -0.00063 -0.00053 -0.00075 0.00035 0.00041 0.00035 0.00042 0.00048 0.00042 0.00060 0.00066 0.00060 0.00010 0.00011 0.00009 -0.00007 -0.00006 -0.00008 0.00011 0.00012 0.00010 -0.00060 -0.00070 -0.00060 -0.00053 -0.00063 -0.00054 -0.00047 -0.00056 -0.00047 0.00187 0.00190 0.00190 0.00194 0.00193 0.00196 0.00003 -0.00007 -0.00001 -0.00010 0.00001 -0.00002 0.00004 0.00001 -0.00004 -0.00004 0.00006 0.00006 -0.00003 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00005 0.00005 -0.00002 -0.00001 -0.00002 -0.00001 3.91239 3.88708 3.45024 3.05296 3.61246 3.61811 3.57483 2.89966 2.07826 2.08822 2.90219 2.07767 2.08750 2.91457 2.07682 2.07661 2.93343 2.08978 2.08696 2.87602 2.09015 2.09254 2.68104 2.68018 2.67005 2.07215 2.67040 2.07288 2.66071 2.06692 2.66061 2.06710 2.03560 2.04057 1.95697 1.63593 1.89302 1.87219 1.85997 1.94942 1.85413 1.97048 1.92196 1.90414 1.85231 1.90828 1.90765 1.97526 1.91092 1.90800 1.91896 1.84972 1.78904 1.92723 1.99365 1.97431 1.92128 1.84421 1.79956 1.92711 1.99199 1.96933 1.93271 1.86327 1.89840 1.91784 1.96177 1.88663 1.94163 1.88787 1.91171 1.93197 1.92062 1.86827 2.10378 2.11273 2.06632 2.11616 2.08810 2.07890 2.11728 2.08952 2.07637 2.07111 2.11009 2.10197 2.07007 2.11071 2.10240 2.07882 2.07892 2.12543 2.30678 -1.81691 0.25751 0.16531 2.32481 -1.88395 -1.74751 0.41199 2.48641 -1.93216 0.20388 2.29182 0.20538 2.34142 -1.85383 2.13653 -2.01061 0.07732 -0.85431 1.23295 -3.01834 -3.12728 -1.04002 0.99188 1.40855 -2.78738 -0.75548 1.53200 -0.50296 -2.75145 -0.61438 -2.64934 1.38535 -2.74736 1.50086 -0.74763 1.49671 -0.53285 -2.77300 -0.59622 -2.62577 1.41726 -2.72944 1.52419 -0.71596 2.82601 -1.38016 0.87229 -1.37965 0.69738 2.94982 0.87927 2.95629 -1.07445 2.99161 0.86618 -1.16438 0.93744 -1.18799 3.06463 -1.16429 2.99346 0.96290 -1.56625 1.54624 0.53333 -2.63738 2.59493 -0.57577 3.10999 -0.04016 -0.00326 3.12978 -3.11088 0.03768 0.00221 -3.13241 0.00092 3.13601 -3.13216 0.00293 0.00113 -3.13556 3.13581 -0.00088 3.13868 0.00260 0.00355 -3.13253 -3.13969 -0.00360 -0.00297 3.13311 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000008 0.004820 0.001319 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.868662e-08 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 1 2 3 4 4 4 4 6 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 8 9 17 5 6 7 10 8 18 19 9 20 21 9 22 23 11 24 25 12 26 27 13 14 15 28 16 29 17 30 17 31 2.0703 2.0569 1.8259 1.6156 1.9116 1.9147 1.8917 1.5344 1.0998 1.105 1.5357 1.0995 1.1046 1.5424 1.099 1.0989 1.5523 1.1059 1.1044 1.5219 1.1061 1.1073 1.4187 1.4183 1.4129 1.0965 1.4131 1.0969 1.408 1.0938 1.4079 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 18 4 4 4 9 9 20 1 1 1 6 6 9 2 2 2 7 7 8 4 4 4 11 11 24 10 10 10 12 12 26 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 3 3 15 4 4 4 4 4 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 7 10 7 10 10 8 18 19 18 19 19 9 20 21 20 21 21 6 9 22 9 22 22 7 8 23 8 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 14 14 15 28 28 16 29 29 17 30 30 17 31 31 15 16 16 116.6331 116.9283 112.1338 93.7314 108.4537 107.2515 106.5725 111.683 106.2407 112.9018 110.1206 109.0972 106.1232 109.3416 109.2891 113.1769 109.4919 109.3244 109.9563 105.9822 102.5069 110.4216 114.2248 113.1121 110.0787 105.6691 103.1074 110.4162 114.1359 112.8294 110.7398 106.7621 108.7626 109.8782 112.4007 108.1025 111.2448 108.1691 109.5374 110.6898 110.0427 107.0456 120.5393 121.0473 118.393 121.2466 119.6403 119.1114 121.3108 119.7219 118.9661 118.6631 120.8986 120.4373 118.6034 120.936 120.46 119.1061 119.1104 121.7827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 5 5 5 7 7 7 10 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 7 7 7 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 1 1 1 6 6 6 22 22 22 4 4 4 24 24 24 25 25 25 10 10 26 26 27 27 11 11 14 14 11 11 13 13 12 12 28 28 12 12 29 29 13 13 30 30 14 14 31 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 11 24 25 11 24 25 11 24 25 1 9 22 1 9 22 1 9 22 2 8 23 2 8 23 2 8 23 2 7 23 2 7 23 2 7 23 12 26 27 12 26 27 12 26 27 13 14 13 14 13 14 15 28 15 28 16 29 16 29 17 30 17 30 17 31 17 31 3 16 3 16 3 15 3 132.1557 -104.1157 14.7356 9.444 133.1725 -107.9761 -100.1328 23.5958 142.4471 -110.682 11.7066 131.3379 11.7967 134.1853 -106.1834 122.4312 -115.1802 4.4511 -48.9712 70.6174 -172.957 -179.2044 -59.6159 56.8097 80.6899 -159.7215 -43.296 87.8028 -28.7977 -157.614 -35.1665 -151.767 79.4167 -157.3763 86.0232 -42.7931 85.7351 -30.5533 -158.9011 -34.1847 -150.4731 81.1791 -156.4196 87.292 -41.0558 161.9127 -79.0833 49.973 -79.0438 39.9602 169.0165 50.3723 169.3762 -61.5674 171.4414 49.6686 -66.6793 53.742 -68.0307 175.6213 -66.6825 171.5448 55.1968 -89.8465 88.4838 30.4483 -151.2214 148.5682 -33.1015 178.1876 -2.297 -0.1863 179.3291 -178.2409 2.1603 0.1244 -179.4744 0.0549 179.6827 -179.463 0.1648 0.0667 -179.6523 179.6685 -0.0506 179.83 0.1459 0.2004 -179.4837 -179.8896 -0.2056 -0.1692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 386.36256099999986 AuxInfo=1/0/N:13,14,15,16,11,10,6,7,12,17,8,9,1,2,3,5,4/E:(1,2)(3,4)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,16.1,17.4/rA:31BrBrClP4O1CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s2s7s8;s4;s10;s11;s12;s12;s13;s14;s3s15s16;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.578908 0.000000 9.090486 12.073785 0.000000 3.843350 3.961606 8.513647 0.000000 5.295039 4.514015 9.008440 1.491809 0.000000 2.916583 3.596798 9.474568 1.893465 2.893139 0.000000 3.629487 2.910314 9.272914 1.896947 2.895265 2.802209 0.000000 2.008352 2.863592 9.994564 2.716368 3.944908 1.507641 2.540998 0.000000 2.881748 2.000793 10.216371 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0.12226 -0.10093 -0.31990 -0.03534 -0.76634 -1.57292 -0.16297 0.03468 0.12310 0.75102 1.66422 0.51798 1.03788 0.03763 0.23637 0.35571 0.34432 1.95911 -1.66673 -0.49608 0.19673 -0.29449 -0.48130 -2.14686 -2.05273 -2.02010 -0.12890 -0.03373 -0.02895 0.01603 0.00058 0.04931 0.07834 0.06300 0.01274 0.06652 -0.24338 -0.05907 -0.00981 -0.08422 0.00380 0.14506 -0.03526 0.01082 0.01263 0.00721 -0.01728 0.00563 0.07951 0.01332 0.00308 -0.05006 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 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 1.21462 0.76701 1.23846 1.06076 1.35773 0.42893 0.28810 0.54447 0.02571 0.01976 0.03054 1.21510 0.76733 1.00791 1.29061 1.35426 0.23696 0.46787 0.53832 0.01969 0.02613 0.02937 0.74381 1.22405 0.97426 1.01010 1.08616 0.92507 1.78545 1.80113 1.80248 0.22819 0.22729 0.22735 0.70942 0.90473 0.92005 0.57535 0.91548 0.95284 0.74221 1.22734 0.95382 1.02709 0.98827 0.41077 1.83212 1.83395 1.83043 0.16463 0.16440 0.16542 0.60277 0.60013 0.57895 0.35017 0.05426 0.34416 1.13251 0.85919 0.95028 1.01718 1.20237 1.00836 1.18611 0.49085 0.32704 0.48446 1.17418 0.81419 0.70309 0.77507 0.91603 0.88602 0.91151 0.22058 0.14513 0.16780 1.17418 0.81419 0.70259 0.77106 0.88787 0.91250 0.91328 0.15110 0.19181 0.18123 1.17455 0.81399 0.72654 0.73984 0.87466 0.77589 0.88449 0.29087 0.09299 0.09455 1.17453 0.81399 0.72531 0.74262 0.75188 0.89569 0.89165 0.08959 0.24579 0.13973 1.17425 0.81416 0.70798 0.77323 0.86541 0.91741 0.91259 0.14146 0.21679 0.23083 1.17422 0.81415 0.71644 0.71032 0.86256 0.92530 0.90104 0.07061 0.20324 0.16223 1.17438 0.81393 0.75636 0.37535 0.89475 0.86680 0.83338 -0.14191 -0.10683 0.00866 1.17437 0.81402 0.75297 0.54139 0.90633 0.88387 0.83761 0.07325 0.22444 0.19801 1.17436 0.81402 0.75275 0.53563 0.91304 0.87349 0.84331 0.12483 0.13752 0.22259 1.17435 0.81405 0.75297 0.50568 0.92253 0.86378 0.84440 0.08874 0.06190 0.18184 1.17435 0.81405 0.75261 0.50631 0.90787 0.88715 0.83637 0.01355 0.18291 0.14043 1.17438 0.81399 0.75436 0.60929 0.79999 0.90671 0.89156 -0.03483 0.08775 0.14963 0.50181 0.19635 0.49729 0.19293 0.49677 0.17916 0.50504 0.21895 0.50189 0.13528 0.50266 0.14366 0.50442 0.20971 0.50360 0.21847 0.50474 0.23753 0.51188 0.26897 0.51736 0.23149 0.51904 0.24184 0.51406 0.22993 0.51439 0.23055 0.5415 2.4644 -0.3900 2.5532 -150.9074 -148.0899 -127.3208 9.7390 1.5119 -3.8531 -8.8014 -5.9838 14.7852 9.7390 1.5119 -3.8531 -121.3829 -46.7102 -8.0638 -106.5759 -27.2278 23.5410 -48.0310 -27.1599 -16.7450 16.4656 -12145.6991 -1622.7891 -685.6565 32.3949 240.1893 -7.8346 -54.5936 148.8836 -61.8616 -2231.6747 -1987.6287 -362.5821 -72.9830 13.0262 -23.5269 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 0 386.36256099999986 AuxInfo=1/0/N:13,14,15,16,11,10,6,7,12,17,8,9,1,2,3,5,4/E:(1,2)(3,4)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,16.1,17.4/rA:31BrBrClP4O1CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s2s7s8;s4;s10;s11;s12;s12;s13;s14;s3s15s16;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.742894 0.000000 9.563337 12.347530 0.000000 3.825396 3.778917 8.709767 0.000000 5.404092 4.176234 9.171380 1.615648 0.000000 2.967979 3.441210 9.743106 1.911627 3.005603 0.000000 3.458330 2.959473 9.570280 1.914715 3.013038 2.792286 0.000000 2.070264 2.885058 10.443531 2.771660 4.067730 1.534432 2.527828 0.000000 2.902278 2.056939 10.710147 2.767274 3.898117 2.526839 1.535739 1.542358 0.000000 3.959959 5.538677 6.862403 1.891712 2.914100 3.085815 3.064815 3.873339 4.089263 0.000000 5.269843 6.367882 6.171701 2.840428 3.286077 4.465574 3.694311 5.183615 5.043158 1.552310 0.000000 6.051752 7.821662 4.650163 4.218821 4.674349 5.617292 5.083362 6.345276 6.362980 2.537337 1.521935 0.000000 7.052996 8.725083 4.108707 4.986443 5.146401 6.282253 6.181031 7.240075 7.413029 3.383300 2.554096 1.418732 0.000000 6.158252 8.486901 4.108426 5.113426 5.825478 6.381528 5.594015 6.847519 6.818425 3.377278 2.560148 1.418291 2.436800 0.000000 7.996880 10.068743 2.795907 6.324595 6.547781 7.497358 7.464303 8.416795 8.662564 4.615175 3.859845 2.467565 1.412948 2.826362 0.000000 7.213303 9.861652 2.795935 6.426854 7.099489 7.582460 6.981797 8.079231 8.155259 4.611634 3.864467 2.468098 2.827581 1.413108 2.460243 0.000000 8.046664 10.557105 1.825858 6.920869 7.382904 8.054299 7.785308 8.767932 8.966402 5.095666 4.345878 2.824308 2.426363 2.425718 1.407966 1.407928 0.000000 2.951855 4.505243 9.266456 2.533245 3.620103 1.099771 3.651448 2.208481 3.456690 3.067713 4.577970 5.489029 6.017930 6.224386 7.115524 7.293701 7.668509 0.000000 3.932075 3.192301 10.561871 2.461093 2.986688 1.105031 3.395252 2.177645 2.995612 3.913263 5.173928 6.388226 6.928624 7.279944 8.183601 8.486788 8.865842 1.796052 0.000000 4.526605 2.945662 10.032275 2.503873 3.047620 3.639953 1.099455 3.454832 2.212774 3.741619 4.005615 5.461074 6.541524 6.021041 7.864186 7.433029 8.226777 4.576276 4.018265 0.000000 3.212790 3.913950 8.954208 2.506740 3.770143 3.407922 1.104644 2.999445 2.170450 2.943508 3.445286 4.655610 5.899483 4.909077 7.080283 6.271397 7.214149 4.049109 4.217314 1.798010 0.000000 2.545441 2.964430 11.407795 3.763169 4.899675 2.224006 3.500069 1.099015 2.217531 4.914708 6.263366 7.404035 8.251542 7.897616 9.406833 9.095892 9.766554 2.735349 2.480018 4.318374 4.004564 0.000000 2.973082 2.542397 11.194356 3.763682 4.934425 3.496247 2.224012 2.213968 1.098902 4.859026 5.737038 6.980963 8.134042 7.246583 9.326846 8.556934 9.490787 4.315258 4.003238 2.749930 2.460672 2.614042 0.000000 4.378517 6.129243 6.626895 2.451151 3.202810 3.224198 3.977097 4.290545 4.810190 1.105860 2.190886 2.738282 3.134262 3.718490 4.285891 4.735054 4.944718 2.884743 3.943094 4.677770 3.971085 5.224403 5.648776 0.000000 3.191500 5.679016 6.838305 2.478338 3.820252 3.231054 3.094630 3.643850 3.934931 1.104372 2.221689 2.877831 3.905796 3.257197 4.946412 4.448157 5.146480 3.118310 4.238906 3.946632 2.665287 4.669251 4.513715 1.789277 0.000000 5.995805 6.370380 6.650066 2.901324 2.757956 4.655294 3.996474 5.560193 5.366523 2.168823 1.106057 2.174656 2.705495 3.426793 4.099623 4.612584 4.854085 4.853914 5.153923 4.103731 4.016554 6.605450 6.172218 2.556509 3.105325 0.000000 5.261101 6.146394 6.645952 3.078683 3.618535 4.783030 3.319392 5.214627 4.777460 2.187583 1.107325 2.167397 3.408974 2.715347 4.597937 4.105521 4.849315 5.074433 5.523223 3.475442 2.898036 6.312772 5.323835 3.101378 2.531232 1.779767 0.000000 7.303175 8.509535 4.965275 4.785027 4.647114 6.076859 6.208206 7.204900 7.411862 3.467065 2.758035 2.180350 1.096533 3.433457 2.169411 3.924059 3.418293 5.838002 6.568867 6.509389 6.120962 8.179991 8.240344 3.052742 4.230268 2.498159 3.733336 0.000000 5.679018 8.069505 4.964197 5.019190 5.907349 6.258717 5.121345 6.484614 6.313059 3.457146 2.769755 2.181157 3.434448 1.096922 3.923234 2.168291 3.417220 6.211717 7.214906 5.543527 4.288047 7.531198 6.600864 4.056937 3.100145 3.760555 2.525001 4.345543 0.000000 8.855540 10.825029 2.923895 7.053571 7.122443 8.162592 8.339706 9.194398 9.513084 5.430352 4.739202 3.460610 2.186310 3.920082 1.093761 3.447946 2.176918 7.723645 8.764886 8.725194 8.035420 10.150932 10.234191 4.949214 5.846794 4.806915 5.549099 2.508166 5.016920 0.000000 7.573541 10.482467 2.924400 7.214685 8.001641 8.299882 7.565193 8.642461 8.684466 5.424720 4.745688 3.461212 3.921396 2.186928 3.448197 1.093854 2.177202 8.011435 9.259827 8.029521 6.744229 9.636846 8.967031 5.625745 5.090386 5.567767 4.818729 5.017838 2.506760 4.346230 0.000000 0.4679924 0.0816287 0.0729623 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= 205 205 205 205 206 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9316 NPrTT= 44323 LenC2= 8108 LenP2D= 25366. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 216 RedAO= T EigKep= 8.83D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 202 202 203 203 204 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1367.56232530833 -1367.02418163327 0.538143675068 -1367.63525157055 -0.611069937278 -1367.96507468785 -0.329823117307 -1368.01398291458 -0.048908226727 -1368.03230827197 -0.018325357386 -1368.03407999435 -0.001771722382 -1368.03446372274 -0.000383728388 -1368.03449379096 -0.000030068227 -1368.03450055294 -0.000006761976 -1368.03450104504 -0.000000492099 -1368.03450113174 -0.000000086698 -1368.03450114293 -0.000000011191 -1368.03450114387 -0.000000000942 -1368.03450114394 -0.000000000075 -1368.03450114394 0.000000000005 -1368.03450114 16 1.346063807693e+03 -5.846948785642e+03 1.815205260497e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904986. IVT= 161172 IEndB= 161172 NGot= 402653184 MDV= 127857247 LenX= 127857247 LenY= 127810150 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.13037423e-01 9.69579700e-01 -1.53422416e-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 35 35 17 15 8 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 -0.009867016 0.012027575 -0.000512094 0.013630774 -0.008496395 0.000046031 -0.043249799 0.014399385 0.006334198 -0.005094665 0.115577115 -0.001811022 0.001181140 -0.123951258 0.008856997 0.001188847 -0.012672778 0.010937475 -0.008723733 -0.010730179 -0.010773135 0.026174031 0.009375591 0.010336558 0.003764037 0.025116610 -0.014908812 -0.001556281 0.004180079 0.005687718 -0.007167080 -0.013348421 -0.009183603 0.008095365 -0.005624053 -0.005086590 0.002009185 -0.003759371 0.002718084 0.001995872 0.002041901 -0.001503034 -0.002636994 -0.004557123 0.005531486 0.000164985 0.006525259 -0.004377132 0.020605586 -0.007027991 -0.002921432 -0.001916774 0.002106076 -0.004435470 -0.001779810 0.000531333 -0.006667908 0.000068553 0.002079021 0.006533088 -0.000871174 0.002329533 0.004391065 -0.008747064 -0.001946507 -0.007551242 0.000700100 -0.006987139 0.009213468 0.002847347 -0.003542731 -0.001720743 0.004565852 -0.002411956 -0.001745751 0.002523828 0.006722394 0.002177818 0.001906619 0.002070593 0.002539167 0.001481082 -0.003505413 0.001240920 0.003155876 0.002008803 -0.003693180 -0.002491717 -0.000853197 0.001512116 -0.001956971 0.002323241 -0.001165041 0.123951258 0.019543250 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1368.06189353393 -1368.06198166121 -0.000088127276 -1368.06198185238 -0.000000191172 -1368.06198192891 -0.000000076531 -1368.06198201843 -0.000000089521 -1368.06198202377 -0.000000005332 -1368.06198202395 -0.000000000189 -1368.06198202398 -0.000000000024 -1368.06198202402 -0.000000000045 -1368.06198202 9 1.345105298672e+03 -5.796569520129e+03 1.790643912213e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904986. IVT= 161172 IEndB= 161172 NGot= 402653184 MDV= 127857247 LenX= 127857247 LenY= 127810150 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.705436 -76.438325 -18.718430 -10.005278 -10.002549 -9.972944 -9.941171 -9.939999 -9.933147 -9.930211 -9.928055 -9.927435 -9.925310 -9.923944 -9.923860 -9.184453 -7.010188 -6.996502 -6.996167 -6.413972 -4.630250 -4.629507 -4.629040 -0.860610 -0.822087 -0.815568 -0.773842 -0.760512 -0.733775 -0.720879 -0.696697 -0.694187 -0.674141 -0.640809 -0.592946 -0.571353 -0.544711 -0.537027 -0.518855 -0.476588 -0.465979 -0.458105 -0.447525 -0.427004 -0.424825 -0.411967 -0.399556 -0.394351 -0.384219 -0.381432 -0.380614 -0.373619 -0.354807 -0.349889 -0.344748 -0.335443 -0.327648 -0.319543 -0.316135 -0.306535 -0.289350 -0.274150 -0.271519 -0.271238 -0.264689 -0.262432 -0.245763 -0.224938 -0.211236 -0.206239 -0.109899 -0.062973 -0.057651 -0.053952 -0.018553 -0.005882 0.008050 0.011645 0.024593 0.031012 0.032806 0.034905 0.041268 0.049261 0.052582 0.073170 0.074761 0.083823 0.096767 0.100343 0.103914 0.122548 0.135178 0.138533 0.142960 0.146388 0.154553 0.157577 0.161662 0.167968 0.177652 0.187541 0.190895 0.202153 0.204986 0.212138 0.220840 0.236374 0.244354 0.253297 0.266051 0.273497 0.281912 0.289977 0.293940 0.306873 0.313335 0.317060 0.322632 0.332983 0.337214 0.340062 0.353265 0.354562 0.355877 0.364369 0.369113 0.383487 0.387853 0.390715 0.397242 0.405977 0.412824 0.415710 0.416278 0.432724 0.438314 0.443781 0.446890 0.457774 0.460871 0.484372 0.493584 0.496241 0.500606 0.512815 0.527652 0.542520 0.555362 0.603473 0.609249 0.621534 0.627682 0.654828 0.682775 0.698669 0.702319 0.730288 0.737721 0.762855 0.773008 0.783366 0.800584 0.805676 0.873029 0.889652 0.905011 0.913100 0.924452 0.952316 0.966557 0.985266 0.988354 1.025770 1.030250 1.053419 1.067007 1.081421 1.095479 1.122352 1.135831 1.154996 1.178113 1.191650 1.216532 1.230692 1.253405 1.328191 1.371535 1.455010 1.552682 4.744219 4.770202 4.840532 5.828362 5.872491 5.903025 5.907830 6.371754 7.279094 8.799291 22.294252 22.415311 22.491920 22.538793 22.554867 22.569538 22.597763 22.608981 22.625873 22.663930 22.676919 22.762172 41.528323 166.763119 217.700046 137.016901 106.131790 29.120012 15.959879 15.959768 15.956715 15.954510 15.954610 15.955634 15.955479 15.954822 15.954861 15.954890 15.954784 15.956897 21.398078 20.479103 20.497507 20.497543 15.600141 14.662631 14.668925 14.667968 2.496525 1.282837 1.829018 2.122968 0.661502 1.577982 1.135524 1.611931 1.318921 1.810959 1.563493 1.577871 1.442395 1.339717 1.474451 1.533632 1.176123 1.357724 0.941206 1.117766 1.021286 1.447729 1.184871 1.399108 1.190621 1.192906 1.274680 1.285412 1.190535 1.345820 1.518972 1.266147 1.287488 1.025123 1.761426 1.413001 1.964151 1.786192 0.731708 2.258483 0.901034 0.749596 0.763177 1.139131 1.701687 2.088386 2.077983 1.303489 1.371411 1.376797 1.581680 2.601851 1.669638 0.696786 1.894339 1.130992 1.390324 1.053047 0.537622 0.592917 0.586650 0.525334 1.103092 1.522544 0.985312 1.226434 1.162283 1.132243 1.193915 1.261143 1.280808 1.162821 1.405131 1.394664 1.335108 1.352551 1.308035 1.239916 1.236231 1.379189 1.387920 1.238812 1.318252 1.535798 1.317978 1.407455 1.313051 1.274481 1.306457 1.299471 1.537574 1.440410 1.472229 1.459962 1.460967 1.494117 1.778205 1.721525 1.728348 1.855907 1.894707 1.928221 1.711525 1.679829 2.178928 1.431547 1.613152 1.749314 1.826315 1.777949 2.155103 1.989701 1.843389 1.476018 1.740114 1.555594 1.237614 1.642601 1.874445 2.013071 1.787172 1.730700 2.470536 1.870726 2.081096 2.178343 2.943955 2.707985 2.459473 2.330990 1.916642 3.010020 2.516841 2.441208 2.398896 2.689382 2.560976 2.363110 2.907682 2.649920 2.708850 2.792049 2.691576 3.068588 3.031343 3.008481 3.088132 3.032036 3.069195 3.017153 3.044456 3.100306 2.803565 2.923199 2.971892 2.614169 2.722580 2.698259 2.531090 2.905454 2.841062 2.779896 2.820118 2.872402 2.704747 2.791375 2.996517 4.975237 11.466947 11.557742 11.413148 3.284853 16.516094 16.515401 16.562309 25.204753 3.477136 34.856275 57.406586 57.408021 57.410715 57.398742 57.408122 57.405474 57.372834 57.392343 57.396741 57.382821 57.395484 57.382965 105.847135 431.551055 561.912842 1.345105298672D+03 PT3224.200S 2018-04-12T16:32:53.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Br Br Cl P O 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 0.023885 0.046458 -0.013214 1.129114 -0.658353 -0.713608 -0.699814 -0.468380 -0.470786 -0.754102 -0.540102 0.525138 -0.406259 -0.391545 -0.210242 -0.215607 -0.152807 0.301839 0.309773 0.324071 0.276011 0.362832 0.353683 0.285872 0.277922 0.257735 0.219148 0.251149 0.239120 0.256006 0.255064 0.00000 -9.97294 -9.94117 -9.94000 -9.93315 -9.93021 -9.92806 -9.92743 -9.92531 -9.92394 -9.92386 -9.18445 -7.01019 -6.99650 -6.99617 -6.41397 -4.63025 -4.62951 -4.62904 -0.86061 -0.82209 -0.81557 -0.77384 -0.76051 -0.73378 -0.72088 -0.69670 -0.69419 -0.67414 -0.64081 -0.59295 -0.57135 -0.54471 -0.53703 -0.51886 -0.47659 -0.46598 -0.45810 -0.44753 -0.42700 -0.42483 -0.41197 -0.39956 -0.39435 -0.38422 -0.38143 -0.38061 -0.37362 -0.35481 -0.34989 -0.34475 -0.33544 -0.32765 -0.31954 -0.31613 -0.30654 -0.28935 -0.27415 -0.27152 -0.27124 -0.26469 -0.26243 -0.24576 -0.22494 -0.21124 -0.20624 -0.10990 -0.06297 -0.05765 -0.05395 -0.01855 -0.00588 0.00805 0.01165 0.02459 0.03101 0.03281 0.03490 0.04127 0.04926 0.05258 0.07317 0.07476 0.08382 0.09677 0.10034 0.10391 0.12255 0.13518 0.13853 0.14296 0.14639 0.15455 0.15758 0.16166 0.16797 0.17765 0.18754 0.19090 0.20215 0.20499 0.21214 0.22084 0.23637 0.24435 0.25330 0.26605 0.27350 0.28191 0.28998 0.29394 0.30687 0.31333 0.31706 0.32263 0.33298 0.33721 0.34006 0.35326 0.35456 0.35588 0.36437 0.36911 0.38349 0.38785 0.39072 0.39724 0.40598 0.41282 0.41571 0.41628 0.43272 0.43831 0.44378 0.44689 0.45777 0.46087 0.48437 0.49358 0.49624 0.50061 0.51281 0.52765 0.54252 0.55536 0.60347 0.60925 0.62153 0.62768 0.65483 0.68277 0.69867 0.70232 0.73029 0.73772 0.76286 0.77301 0.78337 0.80058 0.80568 0.87303 0.88965 0.90501 0.91310 0.92445 0.95232 0.96656 0.98527 0.98835 1.02577 1.03025 1.05342 1.06701 1.08142 1.09548 1.12235 1.13583 1.15500 1.17811 1.19165 1.21653 1.23069 1.25341 1.32819 1.37153 1.45501 1.55268 4.74422 4.77020 4.84053 5.82836 5.87249 5.90303 5.90783 6.37175 7.27909 8.79929 22.29425 22.41531 22.49192 22.53879 22.55487 22.56954 22.59776 22.60898 22.62587 22.66393 22.67692 22.76217 41.52832 166.76312 217.70005 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 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5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 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 1.21570 0.76653 1.23919 1.05438 1.35398 0.44771 0.30104 0.55331 0.02686 0.01871 0.03050 1.21645 0.76674 1.10861 1.17870 1.35633 0.33850 0.38142 0.54589 0.02264 0.02436 0.02858 0.74383 1.22402 0.97456 1.01046 1.08745 0.92828 1.78396 1.80134 1.80225 0.22882 0.22763 0.22767 0.68368 0.90316 0.91352 0.60809 0.94391 0.96622 0.74224 1.22730 0.95436 1.02679 0.99079 0.45728 1.83130 1.83149 1.82985 0.16499 0.16411 0.16579 0.58664 0.59259 0.56390 0.34446 0.07557 0.36132 1.13272 0.85908 0.96129 1.02352 1.21149 0.91030 1.18548 0.51355 0.34594 0.50879 1.17423 0.81418 0.70572 0.77745 0.90013 0.88914 0.90606 0.20294 0.17216 0.16566 1.17423 0.81419 0.70528 0.76960 0.86285 0.92376 0.90839 0.12219 0.22788 0.18300 1.17463 0.81397 0.73307 0.73282 0.86840 0.74732 0.88739 0.27067 0.10161 0.10161 1.17460 0.81399 0.73004 0.74064 0.78898 0.82632 0.89585 0.10678 0.23805 0.14074 1.17429 0.81417 0.71021 0.77882 0.84531 0.91636 0.91401 0.14023 0.22126 0.23483 1.17424 0.81416 0.71815 0.70989 0.85029 0.93126 0.89750 0.06392 0.20433 0.15855 1.17441 0.81398 0.75589 0.39562 0.88829 0.85695 0.83026 -0.13945 -0.09411 0.00314 1.17440 0.81404 0.75273 0.55715 0.89782 0.87735 0.83463 0.07744 0.22053 0.19166 1.17440 0.81404 0.75251 0.55256 0.90251 0.86338 0.84446 0.11618 0.14728 0.22438 1.17439 0.81409 0.75383 0.52004 0.91183 0.85769 0.84583 0.07161 0.07524 0.18486 1.17438 0.81409 0.75360 0.51937 0.90028 0.88026 0.83522 0.02226 0.17970 0.13312 1.17451 0.81400 0.75092 0.64754 0.75626 0.89351 0.88027 -0.01880 0.07837 0.13015 0.50375 0.20155 0.49919 0.17893 0.50156 0.17765 0.50392 0.21704 0.50858 0.13383 0.50904 0.13969 0.50620 0.20534 0.50566 0.22237 0.50698 0.23025 0.51292 0.26983 0.51421 0.23798 0.51523 0.25000 0.51143 0.23266 0.51159 0.23356 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 Br Br Cl P O 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 -0.007909 0.031769 -0.058850 1.089227 -0.652157 -0.707668 -0.691370 -0.431498 -0.455989 -0.749479 -0.522298 0.515020 -0.397743 -0.391703 -0.209407 -0.212281 -0.106734 0.294692 0.321886 0.320790 0.279049 0.357588 0.351270 0.288456 0.271976 0.262773 0.217250 0.247810 0.234770 0.255911 0.254850 0.00000 4.84903910e-01 1.22604915e+00 -1.81446927e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2325 3.1163 -0.4612 3.3828 -151.7676 -149.0443 -127.1453 12.2796 1.6389 -4.6452 -9.1152 -6.3919 15.5071 12.2796 1.6389 -4.6452 -74.8550 -27.6991 -15.4134 -106.1563 -6.9807 13.2425 -44.7367 -18.1408 -17.1355 16.0277 -12991.0046 -1669.4336 -623.9252 150.3562 219.8350 28.3038 -57.1513 116.6738 -58.4860 -2336.7549 -2079.0454 -360.4307 -100.9164 6.6225 1.8993 0 -1368.061982 5.526E-9 1.66E-5 -6.7769399,-4.7522175,11.5291574,9.1296092,1.2184845,-3.4535794 C01 [X(C12H14Br2Cl1O1P1)] 0.4849039 1.2260492 -0.1814469 @ -0.000015535 0.000008898 0.000013272 0.000003974 0.000001970 -0.000002736 0.000024471 -0.000011307 0.000004198 0.000003906 -0.000054579 -0.000025739 0.000000066 0.000079667 -0.000018465 -0.000010649 -0.000006869 0.000011040 -0.000019724 -0.000025132 0.000031485 0.000034319 -0.000033781 -0.000008905 0.000005523 0.000030095 0.000004436 -0.000003465 -0.000020985 -0.000006792 -0.000012160 -0.000000983 -0.000001790 0.000015137 -0.000003666 -0.000002404 -0.000007770 -0.000000024 0.000003174 -0.000009564 0.000008935 0.000000430 0.000023193 -0.000010513 -0.000009455 0.000016740 -0.000004772 0.000006774 -0.000055534 0.000014532 0.000013698 0.000010493 -0.000006667 0.000004058 0.000001448 -0.000018459 -0.000013792 0.000001664 0.000014966 -0.000005716 0.000002820 0.000016682 -0.000006537 -0.000008287 -0.000000060 0.000007786 -0.000005219 0.000003681 0.000003371 0.000003566 0.000000907 0.000001040 -0.000005108 0.000000503 0.000009040 0.000006337 0.000005301 -0.000013963 0.000004158 0.000012155 -0.000001086 0.000001352 -0.000007925 -0.000010824 0.000000061 0.000008316 0.000006672 -0.000003035 -0.000009565 -0.000003398 -0.000003181 0.000008680 0.000011129 386.36256099999986 AuxInfo=1/0/N:13,14,15,16,11,10,6,7,12,17,8,9,1,2,3,5,4/E:(1,2)(3,4)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,16.1,17.4/rA:31BrBrClP4O1CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s2s7s8;s4;s10;s11;s12;s12;s13;s14;s3s15s16;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000290135 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H14Br2ClOP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 386.36256099999986 0 1 AuxInfo=1/0/N:13,14,15,16,11,10,6,7,12,17,8,9,1,2,3,5,4/E:(1,2)(3,4)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,16.1,17.4/rA:31BrBrClP4O1CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s2s7s8;s4;s10;s11;s12;s12;s13;s14;s3s15s16;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11350.inp" -scrdir="/scratch/" chk=000290135-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 000290135 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 79 79 35 31 16 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 78.9183361 78.9183361 34.9688527 30.9737634 15.9949146 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 3 3 3 1 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 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| 0.000384 0.000091 0.116148 0.030826 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.882429e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1292.7583024640 216 478 216 70 70 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 31 31 31 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 0 386.36256099999986 AuxInfo=1/0/N:13,14,15,16,11,10,6,7,12,17,8,9,1,2,3,5,4/E:(1,2)(3,4)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,16.1,17.4/rA:31BrBrClP4O1CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s2s7s8;s4;s10;s11;s12;s12;s13;s14;s3s15s16;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.742893 0.000000 9.563338 12.347530 0.000000 3.825397 3.778917 8.709767 0.000000 5.404092 4.176234 9.171380 1.615648 0.000000 2.967979 3.441210 9.743106 1.911627 3.005603 0.000000 3.458331 2.959473 9.570280 1.914715 3.013037 2.792287 0.000000 2.070264 2.885058 10.443531 2.771659 4.067730 1.534432 2.527828 0.000000 2.902278 2.056940 10.710147 2.767274 3.898117 2.526839 1.535739 1.542359 0.000000 3.959959 5.538676 6.862404 1.891713 2.914100 3.085814 3.064814 3.873338 4.089262 0.000000 5.269843 6.367882 6.171701 2.840428 3.286076 4.465574 3.694311 5.183615 5.043158 1.552310 0.000000 6.051753 7.821663 4.650163 4.218822 4.674350 5.617292 5.083362 6.345276 6.362979 2.537338 1.521935 0.000000 7.052997 8.725083 4.108707 4.986444 5.146402 6.282253 6.181032 7.240076 7.413029 3.383301 2.554096 1.418732 0.000000 6.158252 8.486901 4.108426 5.113427 5.825478 6.381528 5.594015 6.847518 6.818425 3.377278 2.560148 1.418291 2.436801 0.000000 7.996881 10.068743 2.795906 6.324596 6.547782 7.497357 7.464303 8.416795 8.662564 4.615175 3.859845 2.467565 1.412948 2.826362 0.000000 7.213303 9.861652 2.795936 6.426855 7.099489 7.582460 6.981797 8.079231 8.155258 4.611633 3.864467 2.468098 2.827581 1.413108 2.460243 0.000000 8.046664 10.557105 1.825858 6.920869 7.382904 8.054299 7.785308 8.767931 8.966401 5.095666 4.345878 2.824307 2.426363 2.425718 1.407966 1.407927 0.000000 2.951854 4.505243 9.266456 2.533245 3.620102 1.099771 3.651448 2.208481 3.456690 3.067712 4.577969 5.489029 6.017930 6.224385 7.115524 7.293700 7.668508 0.000000 3.932075 3.192301 10.561871 2.461092 2.986689 1.105031 3.395252 2.177644 2.995612 3.913264 5.173928 6.388227 6.928625 7.279944 8.183601 8.486788 8.865842 1.796052 0.000000 4.526605 2.945663 10.032275 2.503873 3.047620 3.639953 1.099454 3.454833 2.212774 3.741619 4.005615 5.461074 6.541524 6.021041 7.864186 7.433028 8.226777 4.576276 4.018266 0.000000 3.212791 3.913950 8.954208 2.506740 3.770143 3.407922 1.104645 2.999445 2.170450 2.943507 3.445286 4.655610 5.899483 4.909077 7.080283 6.271397 7.214149 4.049108 4.217314 1.798010 0.000000 2.545440 2.964430 11.407795 3.763169 4.899675 2.224006 3.500068 1.099014 2.217531 4.914707 6.263366 7.404034 8.251542 7.897615 9.406833 9.095891 9.766553 2.735349 2.480018 4.318374 4.004564 0.000000 2.973082 2.542397 11.194356 3.763682 4.934424 3.496247 2.224012 2.213968 1.098901 4.859025 5.737038 6.980963 8.134043 7.246583 9.326846 8.556933 9.490787 4.315257 4.003238 2.749930 2.460672 2.614042 0.000000 4.378518 6.129243 6.626895 2.451151 3.202809 3.224197 3.977097 4.290544 4.810189 1.105860 2.190886 2.738283 3.134263 3.718491 4.285892 4.735054 4.944718 2.884743 3.943094 4.677770 3.971085 5.224403 5.648776 0.000000 3.191501 5.679016 6.838305 2.478338 3.820252 3.231054 3.094630 3.643850 3.934931 1.104371 2.221689 2.877830 3.905796 3.257197 4.946411 4.448157 5.146479 3.118310 4.238906 3.946632 2.665287 4.669251 4.513715 1.789277 0.000000 5.995806 6.370380 6.650067 2.901324 2.757956 4.655294 3.996474 5.560193 5.366522 2.168824 1.106057 2.174656 2.705496 3.426794 4.099624 4.612585 4.854085 4.853914 5.153924 4.103730 4.016554 6.605450 6.172218 2.556509 3.105325 0.000000 5.261101 6.146395 6.645952 3.078684 3.618536 4.783030 3.319392 5.214627 4.777460 2.187583 1.107326 2.167397 3.408975 2.715346 4.597936 4.105521 4.849314 5.074433 5.523223 3.475443 2.898036 6.312772 5.323835 3.101378 2.531232 1.779767 0.000000 7.303176 8.509535 4.965276 4.785028 4.647115 6.076859 6.208206 7.204900 7.411862 3.467066 2.758035 2.180351 1.096533 3.433457 2.169412 3.924059 3.418293 5.838002 6.568867 6.509389 6.120962 8.179991 8.240344 3.052742 4.230268 2.498160 3.733336 0.000000 5.679018 8.069505 4.964198 5.019190 5.907349 6.258716 5.121345 6.484613 6.313058 3.457145 2.769755 2.181156 3.434448 1.096922 3.923234 2.168291 3.417220 6.211716 7.214906 5.543526 4.288046 7.531197 6.600864 4.056937 3.100144 3.760555 2.525000 4.345543 0.000000 8.855540 10.825029 2.923894 7.053572 7.122444 8.162592 8.339707 9.194398 9.513084 5.430353 4.739202 3.460610 2.186310 3.920083 1.093761 3.447946 2.176918 7.723645 8.764886 8.725194 8.035421 10.150932 10.234191 4.949214 5.846794 4.806915 5.549099 2.508167 5.016920 0.000000 7.573542 10.482467 2.924401 7.214686 8.001641 8.299882 7.565193 8.642461 8.684466 5.424720 4.745688 3.461211 3.921396 2.186928 3.448197 1.093854 2.177202 8.011434 9.259827 8.029521 6.744229 9.636845 8.967031 5.625745 5.090386 5.567768 4.818728 5.017838 2.506760 4.346230 0.000000 C12H14Br2ClOP 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 0 386.36256099999986 AuxInfo=1/0/N:13,14,15,16,11,10,6,7,12,17,8,9,1,2,3,5,4/E:(1,2)(3,4)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,16.1,17.4/rA:31BrBrClP4O1CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s2s7s8;s4;s10;s11;s12;s12;s13;s14;s3s15s16;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4679924 0.0816287 0.0729623 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= 9316 NPrTT= 44323 LenC2= 8108 LenP2D= 25366. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 216 RedAO= T EigKep= 8.83D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 203 203 203 203 205 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1367.60181525733 -1366.58016796496 1.021647292368 -1367.51995766897 -0.939789704007 -1368.00259382031 -0.482636151343 -1368.01168880081 -0.009094980499 -1368.05989363066 -0.048204829855 -1368.06153853847 -0.001644907808 -1368.06186433033 -0.000325791858 -1368.06188868401 -0.000024353679 -1368.06189425822 -0.000005574210 -1368.06189498664 -0.000000728419 -1368.06189509233 -0.000000105688 -1368.06189510467 -0.000000012349 -1368.06189510701 -0.000000002340 -1368.06189510713 -0.000000000117 -1368.06189510711 0.000000000024 -1368.06189510713 -0.000000000023 -1368.06189511 17 1.345105457345e+03 -5.796569564692e+03 1.790643909776e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905338. IVT= 161524 IEndB= 161524 NGot= 939524096 MDV= 664727807 LenX= 664727807 LenY= 664680710 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523566 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753252. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 95 vectors produced by pass 0 Test12= 1.06D-14 1.04D-09 XBig12= 4.01D+02 8.98D+00. AX will form 95 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.06D-14 1.04D-09 XBig12= 8.26D+01 1.78D+00. 93 vectors produced by pass 2 Test12= 1.06D-14 1.04D-09 XBig12= 6.67D-01 1.32D-01. 93 vectors produced by pass 3 Test12= 1.06D-14 1.04D-09 XBig12= 6.05D-04 3.07D-03. 74 vectors produced by pass 4 Test12= 1.06D-14 1.04D-09 XBig12= 9.48D-08 3.62D-05. 9 vectors produced by pass 5 Test12= 1.06D-14 1.04D-09 XBig12= 1.58D-11 3.28D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.04D-09 XBig12= 2.24D-15 5.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 459 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.783 -38.869 181.392 -7.195 -19.267 136.367 424.453 -99.742 370.182 -12.726 -69.538 255.254 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2190.700S 2018-04-12T16:42:15.000+02:00 -100.70544 -76.43832 -18.71843 -10.00526 -10.00255 -9.97295 -9.94116 -9.94000 -9.93315 -9.93022 -9.92806 -9.92744 -9.92530 -9.92395 -9.92387 -9.18446 -7.01019 -6.99651 -6.99617 -6.41396 -4.63024 -4.62950 -4.62903 -0.86061 -0.82208 -0.81557 -0.77385 -0.76051 -0.73378 -0.72088 -0.69670 -0.69418 -0.67414 -0.64081 -0.59295 -0.57136 -0.54471 -0.53703 -0.51885 -0.47658 -0.46598 -0.45810 -0.44753 -0.42700 -0.42483 -0.41197 -0.39956 -0.39435 -0.38422 -0.38143 -0.38061 -0.37362 -0.35480 -0.34989 -0.34475 -0.33544 -0.32764 -0.31955 -0.31614 -0.30654 -0.28935 -0.27414 -0.27152 -0.27123 -0.26468 -0.26242 -0.24577 -0.22494 -0.21123 -0.20624 -0.10990 -0.06297 -0.05765 -0.05396 -0.01855 -0.00587 0.00806 0.01167 0.02459 0.03101 0.03281 0.03491 0.04126 0.04926 0.05258 0.07317 0.07476 0.08382 0.09677 0.10034 0.10391 0.12255 0.13518 0.13853 0.14295 0.14639 0.15455 0.15758 0.16166 0.16796 0.17766 0.18753 0.19089 0.20215 0.20498 0.21214 0.22084 0.23637 0.24434 0.25331 0.26604 0.27351 0.28194 0.28997 0.29395 0.30687 0.31333 0.31708 0.32262 0.33298 0.33722 0.34006 0.35327 0.35454 0.35589 0.36436 0.36912 0.38347 0.38784 0.39073 0.39730 0.40594 0.41283 0.41572 0.41628 0.43273 0.43833 0.44377 0.44686 0.45781 0.46090 0.48437 0.49359 0.49625 0.50061 0.51282 0.52766 0.54252 0.55536 0.60348 0.60927 0.62151 0.62770 0.65482 0.68276 0.69868 0.70229 0.73030 0.73772 0.76289 0.77304 0.78335 0.80063 0.80569 0.87303 0.88964 0.90503 0.91309 0.92445 0.95231 0.96656 0.98524 0.98836 1.02577 1.03022 1.05342 1.06701 1.08145 1.09548 1.12236 1.13584 1.15499 1.17813 1.19165 1.21653 1.23071 1.25340 1.32820 1.37153 1.45501 1.55268 4.74423 4.77022 4.84055 5.82838 5.87249 5.90300 5.90784 6.37177 7.27911 8.79928 22.29425 22.41532 22.49192 22.53880 22.55486 22.56953 22.59777 22.60898 22.62587 22.66393 22.67692 22.76217 41.52832 166.76313 217.70004 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 Br Br Cl P O 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 -0.007957 0.031768 -0.058840 1.089323 -0.652243 -0.707583 -0.691471 -0.431194 -0.456108 -0.749587 -0.522381 0.515214 -0.397807 -0.391798 -0.209448 -0.212252 -0.106725 0.294653 0.321841 0.320821 0.279078 0.357544 0.351277 0.288474 0.271995 0.262780 0.217267 0.247808 0.234788 0.255921 0.254840 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Br Cl P O C C C C C C C C C C C C -0.007957 0.031768 -0.058840 1.089323 -0.652243 -0.091089 -0.091572 -0.073650 -0.104831 -0.189118 -0.042333 0.515214 -0.149999 -0.157010 0.046474 0.042589 -0.106725 0.00000 4.86700082e-01 1.18729434e+00 -3.52227229e-01 2.75782900e+02 -3.88688690e+01 1.81392281e+02 -7.19462147e+00 -1.92665599e+01 1.36366628e+02 -12.1532 -8.3704 -3.1919 -0.0015 -0.0007 0.0009 4.5471 12.2546 22.1911 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.3095 11.0171 22.1318 37.6100 49.1949 69.5677 91.4366 123.8698 149.0306 160.1226 181.8405 201.4126 236.6236 258.9556 266.1500 298.8070 331.0166 348.5860 363.2698 385.9745 407.8271 487.8161 500.3778 511.7532 566.6163 586.5687 621.7435 627.1100 647.3406 682.6955 729.4404 751.8185 778.0108 801.0285 830.9491 837.6483 844.0615 864.9311 875.0923 944.5924 950.3690 967.2069 978.3953 999.8926 1006.5774 1013.7136 1069.8951 1072.4509 1094.7201 1111.2432 1123.2235 1138.6371 1159.2377 1176.0168 1183.5619 1202.8344 1216.0621 1225.1771 1235.7990 1272.1941 1277.7376 1299.2233 1300.1242 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