Gaussian 09 GINC-KIMIK2066 CBGUSER 000132430 EM64L-G09RevD.01 15-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 386.2739999999999 0 1 AuxInfo=1/0/N:15,11,12,6,8,13,14,7,9,10,2,1,5,3,4/E:(2,3)/CRV:1.3,7.3/rA:30BrBrClClClCCCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s3s7;s4s8;s9;s9;s2s10;s5s10;s14;s6;s6;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14716.inp" -scrdir="/scratch/" chk=000132430.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000132430 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 79 79 35 35 35 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 7 13 9 10 14 7 8 16 17 9 18 10 19 20 11 12 13 14 21 22 23 24 25 26 27 28 15 29 30 1.9815 1.9528 1.8203 1.8308 1.7503 1.5455 1.5447 1.0937 1.092 1.5562 1.0968 1.5643 1.0991 1.0914 1.5381 1.5347 1.5428 1.5379 1.0944 1.0974 1.0946 1.0945 1.0958 1.0966 1.0929 1.0951 1.3421 1.0861 1.0833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 16 1 1 1 6 6 9 6 6 6 10 10 19 3 3 3 7 7 11 4 4 4 8 8 13 9 9 9 21 21 22 9 9 9 24 24 25 2 2 2 10 10 27 5 5 10 14 14 29 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 15 15 15 8 16 17 16 17 17 6 9 18 9 18 18 10 19 20 19 20 20 7 11 12 11 12 12 8 13 14 13 14 14 21 22 23 22 23 23 24 25 26 25 26 26 10 27 28 27 28 28 10 15 15 29 30 30 112.6766 110.0743 108.5469 109.3768 108.5118 107.5052 107.6634 110.3559 103.6849 115.1682 109.3816 109.9436 116.4071 107.9438 110.2855 109.6348 105.8461 106.2786 107.8538 105.5403 106.9379 112.5954 113.6926 109.7158 106.5056 106.4231 105.931 112.1676 112.885 112.3259 112.0077 110.7376 112.7327 106.5223 107.9412 106.5535 112.052 111.1023 111.374 107.8551 106.6444 107.5756 112.6452 106.5157 104.7212 113.5018 112.4884 106.3154 116.6644 116.5616 126.7733 121.4241 122.6447 115.931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 16 16 16 17 17 17 7 7 7 16 16 16 17 17 17 1 1 1 6 6 6 18 18 18 6 6 6 19 19 19 20 20 20 3 3 3 7 7 7 12 12 12 3 3 3 7 7 7 11 11 11 4 4 4 8 8 8 14 14 14 4 4 8 8 13 13 5 5 10 10 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 1 9 18 1 9 18 1 9 18 10 19 20 10 19 20 10 19 20 3 11 12 3 11 12 3 11 12 4 13 14 4 13 14 4 13 14 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 2 27 28 2 27 28 2 27 28 5 15 5 15 5 15 29 30 29 30 52.3701 175.9421 -59.6682 174.7496 -61.6784 62.7113 -67.8375 55.7344 -179.8759 -176.7923 59.4863 -56.224 60.4368 -63.2847 -178.9949 -56.5645 179.7141 64.0038 -177.4701 66.4949 -59.0723 60.3945 -55.6405 178.7924 -63.7002 -179.7352 54.6977 -66.9854 49.0641 177.1775 55.8596 171.9091 -59.9775 170.1045 -73.8461 54.2673 -178.5695 62.6785 -56.5925 -61.156 -179.9081 60.8209 66.5406 -52.2114 -171.4824 -172.4214 66.8537 -53.0544 68.6558 -52.0692 -171.9772 -58.4272 -179.1521 60.9398 -176.4438 62.4048 -58.3634 67.4569 -53.6944 -174.4626 -60.9517 177.8969 57.1287 63.4925 -116.1808 179.6721 -0.0011 -52.297 128.0297 0.208 -179.6111 179.8815 0.0624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 180 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 30 30 30 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= 8515 NPrTT= 39108 LenC2= 7610 LenP2D= 23524. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 206 RedAO= T EigKep= 1.91D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00243 0.00263 0.00304 0.00354 0.00497 0.00640 0.00727 0.02060 0.02473 0.02866 0.02947 0.03344 0.03479 0.03731 0.04036 0.04712 0.04828 0.04905 0.05148 0.05412 0.05521 0.05659 0.05684 0.05753 0.07315 0.07439 0.07728 0.08197 0.08616 0.08755 0.10525 0.12002 0.12473 0.12703 0.12963 0.15188 0.15604 0.15999 0.16000 0.16002 0.16022 0.16030 0.16043 0.16102 0.16330 0.16807 0.17904 0.19005 0.19948 0.20855 0.21352 0.22011 0.22246 0.22837 0.23494 0.24431 0.25588 0.26017 0.26546 0.26706 0.28031 0.28348 0.28616 0.28819 0.29753 0.30609 0.32613 0.33871 0.33990 0.34061 0.34128 0.34177 0.34275 0.34322 0.34360 0.34457 0.34557 0.34679 0.34802 0.35149 0.35454 0.36636 0.57724 RFO step: Lambda=-2.33858417D-07. 1 2 3 0.00189690 0.00000214 0.00000000 0.00000159 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 3.92995 3.84064 3.71734 3.72250 3.47108 2.90078 2.91494 2.09410 2.08737 2.92911 2.08510 2.91822 2.08941 2.09064 2.89379 2.89947 2.89991 2.86194 2.09035 2.08307 2.08158 2.08700 2.08490 2.08311 2.07342 2.07422 2.55297 2.06519 2.06629 1.96388 1.86135 1.91080 1.91021 1.92380 1.89155 1.88771 1.88224 1.77671 2.03707 1.95165 1.90876 2.00416 1.91225 1.90031 1.88433 1.87937 1.87950 1.78302 1.85408 1.82206 2.01193 1.98818 1.97615 1.85527 1.76150 1.84069 2.01225 1.96932 1.99644 1.90644 1.92080 1.95667 1.89462 1.89600 1.88817 1.91870 1.94397 1.91786 1.89276 1.89568 1.89395 1.93613 1.84239 1.83589 1.95027 1.95125 1.94163 2.00682 2.05473 2.22162 2.12147 2.11207 2.04956 1.14665 -3.01173 -0.79574 -3.04193 -0.91713 1.29886 -0.99895 1.12585 -2.94134 2.94510 0.82148 -1.22991 0.87899 -1.24463 2.98717 -1.19979 2.95977 0.90839 -2.98280 1.29842 -1.02894 1.17272 -0.82925 3.12658 -1.06423 -3.06619 0.88963 -1.15422 0.78121 3.11973 0.98452 2.91995 -1.02472 3.00934 -1.33842 1.00009 -3.07551 1.12928 -0.97307 -1.11485 3.08994 0.98759 1.21804 -0.86036 -2.96271 -3.05760 1.12719 -0.97214 1.29540 -0.80300 -2.90233 -1.04875 3.13603 1.03671 3.09865 1.04788 -1.14126 1.10828 -0.94249 -3.13163 -1.21779 3.01462 0.82548 1.14572 -2.00300 -3.11947 0.01499 -0.77344 2.36103 0.00337 3.13006 -3.13092 -0.00423 0.00001 0.00003 0.00005 0.00005 -0.00005 0.00001 -0.00001 0.00001 -0.00003 0.00009 -0.00004 0.00000 -0.00005 -0.00003 0.00005 -0.00004 0.00000 0.00006 0.00000 -0.00004 -0.00005 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 0.00008 -0.00003 -0.00003 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00004 0.00001 0.00001 0.00006 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00004 -0.00005 0.00007 0.00000 0.00002 0.00003 0.00001 -0.00002 -0.00002 -0.00002 0.00003 -0.00004 -0.00002 0.00001 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00003 -0.00008 0.00005 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00005 0.00003 0.00003 -0.00001 -0.00003 -0.00003 -0.00003 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00009 0.00022 -0.00007 0.00061 -0.00001 0.00012 -0.00007 0.00003 -0.00008 -0.00005 0.00009 -0.00007 -0.00001 0.00001 -0.00011 0.00002 -0.00016 0.00002 -0.00003 -0.00004 -0.00004 -0.00001 -0.00003 -0.00005 0.00000 0.00003 -0.00006 0.00002 -0.00008 0.00024 0.00002 0.00001 -0.00018 0.00002 -0.00026 0.00007 -0.00016 0.00012 0.00007 0.00011 0.00000 0.00000 0.00003 0.00010 -0.00002 -0.00011 -0.00005 0.00001 -0.00001 -0.00002 0.00005 0.00001 -0.00008 0.00000 -0.00011 -0.00007 0.00002 0.00020 0.00015 0.00014 0.00003 -0.00018 -0.00008 -0.00006 0.00009 -0.00004 -0.00006 0.00001 -0.00005 0.00005 0.00001 -0.00007 -0.00017 0.00003 0.00006 0.00011 -0.00003 -0.00041 0.00044 0.00002 -0.00005 0.00003 0.00080 0.00078 0.00111 0.00092 0.00090 0.00123 0.00108 0.00106 0.00139 -0.00089 -0.00101 -0.00089 -0.00114 -0.00127 -0.00115 -0.00106 -0.00118 -0.00106 -0.00023 -0.00021 -0.00024 -0.00004 -0.00001 -0.00005 -0.00033 -0.00031 -0.00035 0.00039 0.00031 0.00056 0.00046 0.00038 0.00063 0.00037 0.00029 0.00053 0.00025 0.00029 0.00026 0.00019 0.00023 0.00020 0.00024 0.00029 0.00026 0.00018 0.00013 0.00014 0.00021 0.00017 0.00017 0.00019 0.00014 0.00015 0.00069 0.00075 0.00053 0.00081 0.00086 0.00065 0.00064 0.00070 0.00048 -0.00153 -0.00104 -0.00168 -0.00118 -0.00156 -0.00107 0.00031 0.00009 -0.00020 -0.00042 0.00018 0.00011 0.00017 0.00049 -0.00093 0.00003 -0.00014 0.00010 -0.00011 0.00025 -0.00004 -0.00011 -0.00003 -0.00005 0.00008 -0.00002 -0.00012 0.00025 -0.00003 -0.00007 -0.00007 0.00000 -0.00004 -0.00003 -0.00002 -0.00004 0.00007 0.00000 -0.00009 0.00008 -0.00002 -0.00001 0.00009 -0.00010 -0.00003 0.00010 0.00000 0.00005 0.00016 -0.00018 -0.00013 -0.00003 -0.00012 -0.00004 0.00004 0.00003 0.00012 0.00007 0.00000 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-0.00002 -0.00010 -0.00005 0.00009 -0.00013 -0.00010 0.00009 -0.00001 -0.00010 -0.00011 -0.00004 -0.00005 -0.00006 -0.00007 -0.00004 0.00010 -0.00005 -0.00007 -0.00001 0.00022 0.00000 0.00010 -0.00028 -0.00002 -0.00016 0.00007 -0.00012 0.00028 -0.00011 -0.00001 -0.00003 -0.00011 -0.00001 0.00014 0.00001 0.00001 0.00003 0.00001 -0.00023 0.00016 0.00006 -0.00008 -0.00027 -0.00023 -0.00029 0.00001 0.00052 0.00007 0.00011 0.00012 0.00003 -0.00009 -0.00006 -0.00011 0.00012 -0.00015 -0.00008 0.00006 0.00002 0.00004 -0.00002 0.00013 -0.00011 0.00001 -0.00007 0.00006 0.00004 -0.00012 0.00008 0.00000 0.00005 -0.00006 0.00122 0.00139 0.00151 0.00148 0.00165 0.00177 0.00159 0.00175 0.00187 -0.00122 -0.00129 -0.00123 -0.00156 -0.00163 -0.00157 -0.00143 -0.00150 -0.00144 0.00003 -0.00007 -0.00020 -0.00001 -0.00012 -0.00024 -0.00007 -0.00018 -0.00030 0.00024 -0.00020 0.00048 0.00018 -0.00026 0.00042 0.00026 -0.00018 0.00050 0.00086 0.00083 0.00087 0.00098 0.00096 0.00099 0.00117 0.00114 0.00118 0.00027 0.00022 0.00032 0.00035 0.00029 0.00039 0.00011 0.00006 0.00016 0.00158 0.00142 0.00138 0.00203 0.00188 0.00183 0.00114 0.00098 0.00094 -0.00205 -0.00164 -0.00229 -0.00187 -0.00164 -0.00123 0.00028 0.00012 -0.00015 -0.00031 3.93014 3.84084 3.71772 3.72293 3.47076 2.90080 2.91491 2.09413 2.08729 2.92928 2.08501 2.91820 2.08931 2.09059 2.89388 2.89933 2.89981 2.86203 2.09034 2.08297 2.08147 2.08696 2.08485 2.08305 2.07336 2.07418 2.55307 2.06514 2.06622 1.96387 1.86157 1.91080 1.91031 1.92352 1.89154 1.88755 1.88231 1.77659 2.03735 1.95154 1.90874 2.00413 1.91214 1.90030 1.88447 1.87938 1.87951 1.78304 1.85409 1.82183 2.01210 1.98824 1.97608 1.85500 1.76127 1.84040 2.01226 1.96984 1.99652 1.90654 1.92091 1.95670 1.89453 1.89594 1.88807 1.91882 1.94382 1.91778 1.89282 1.89569 1.89399 1.93611 1.84252 1.83578 1.95028 1.95118 1.94169 2.00686 2.05461 2.22169 2.12147 2.11212 2.04950 1.14788 -3.01034 -0.79423 -3.04045 -0.91548 1.30063 -0.99736 1.12760 -2.93947 2.94388 0.82019 -1.23114 0.87744 -1.24626 2.98560 -1.20122 2.95828 0.90695 -2.98277 1.29834 -1.02914 1.17271 -0.82936 3.12634 -1.06430 -3.06638 0.88933 -1.15397 0.78102 3.12021 0.98470 2.91969 -1.02430 3.00960 -1.33860 1.00060 -3.07465 1.13012 -0.97220 -1.11387 3.09089 0.98858 1.21920 -0.85922 -2.96153 -3.05732 1.12741 -0.97182 1.29574 -0.80271 -2.90194 -1.04864 3.13609 1.03686 3.10023 1.04930 -1.13988 1.11032 -0.94061 -3.12979 -1.21666 3.01560 0.82642 1.14367 -2.00464 -3.12176 0.01312 -0.77508 2.35980 0.00365 3.13018 -3.13107 -0.00454 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000025 0.009850 0.001897 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.655060e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 7 13 9 10 14 7 8 16 17 9 18 10 19 20 11 12 13 14 21 22 23 24 25 26 27 28 15 29 30 2.0796 2.0324 1.9671 1.9699 1.8368 1.535 1.5425 1.1082 1.1046 1.55 1.1034 1.5443 1.1057 1.1063 1.5313 1.5343 1.5346 1.5145 1.1062 1.1023 1.1015 1.1044 1.1033 1.1023 1.0972 1.0976 1.351 1.0929 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 7 7 7 8 8 16 1 1 1 6 6 9 6 6 6 10 10 19 3 3 3 7 7 11 4 4 4 8 8 13 9 9 9 21 21 22 9 9 9 24 24 25 2 2 2 10 10 27 5 5 10 14 14 29 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 15 15 15 8 16 17 16 17 17 6 9 18 9 18 18 10 19 20 19 20 20 7 11 12 11 12 12 8 13 14 13 14 14 21 22 23 22 23 23 24 25 26 25 26 26 10 27 28 27 28 28 10 15 15 29 30 30 112.522 106.6475 109.4808 109.4468 110.2256 108.3781 108.158 107.8443 101.7979 116.7154 111.8214 109.3637 114.8297 109.5641 108.8795 107.9644 107.6797 107.6874 102.1595 106.231 104.3963 115.2753 113.9142 113.2253 106.2992 100.9266 105.4638 115.2933 112.8336 114.3878 109.2308 110.0535 112.1089 108.5536 108.6327 108.1844 109.9337 111.381 109.8853 108.4473 108.6142 108.5154 110.9322 105.561 105.1888 111.742 111.7982 111.2471 114.9821 117.7275 127.2892 121.5512 121.0126 117.431 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 8 8 8 16 16 16 17 17 17 7 7 7 16 16 16 17 17 17 1 1 1 6 6 6 18 18 18 6 6 6 19 19 19 20 20 20 3 3 3 7 7 7 12 12 12 3 3 3 7 7 7 11 11 11 4 4 4 8 8 8 14 14 14 4 4 8 8 13 13 5 5 10 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 1 9 18 1 9 18 1 9 18 10 19 20 10 19 20 10 19 20 3 11 12 3 11 12 3 11 12 4 13 14 4 13 14 4 13 14 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 2 27 28 2 27 28 2 27 28 5 15 5 15 5 15 29 30 29 65.6985 -172.5596 -45.5925 -174.2898 -52.5478 74.4192 -57.2354 64.5065 -168.5264 168.7418 47.0672 -70.4686 50.3626 -71.312 171.1521 -68.7428 169.5826 52.0467 -170.902 74.3939 -58.954 67.1918 -47.5123 179.1398 -60.9759 -175.68 50.9721 -66.1317 44.7603 178.7472 56.4091 167.3011 -58.712 172.4223 -76.6858 57.3011 -176.2135 64.7031 -55.7526 -63.8763 177.0404 56.5846 69.7883 -49.2951 -169.7508 -175.1873 64.5833 -55.6993 74.2208 -46.0086 -166.2912 -60.0892 179.6814 59.3988 177.5398 60.0391 -65.3892 63.5 -54.0008 -179.429 -69.7743 172.725 47.2967 65.645 -114.7635 -178.7327 0.8589 -44.3147 135.2768 0.1932 179.3394 -179.3885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 386.2739999999999 AuxInfo=1/0/N:15,11,12,6,8,13,14,7,9,10,2,1,5,3,4/E:(2,3)/CRV:1.3,7.3/rA:30BrBrClClClCCCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s3s7;s4s8;s9;s9;s2s10;s5s10;s14;s6;s6;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.644845 0.000000 4.554630 6.901023 0.000000 5.787282 4.534168 5.512064 0.000000 6.968880 3.981222 8.390329 3.327677 0.000000 2.858921 3.958252 3.200887 3.282880 5.442406 0.000000 1.981498 5.001123 2.733555 4.671441 6.750928 1.545524 0.000000 3.135351 3.415793 4.626141 2.725073 4.198434 1.544732 2.572098 0.000000 2.914350 5.959463 1.820304 5.715035 8.051585 2.618432 1.556217 3.984532 0.000000 4.544134 2.917835 5.648270 1.830769 2.800839 2.642460 4.003859 1.564293 5.256228 0.000000 3.377728 5.552020 2.679485 6.144252 8.242007 3.097767 2.574311 4.506160 1.538138 5.527032 0.000000 3.306753 7.178457 2.701220 7.078841 9.331908 3.984006 2.587766 5.158838 1.534704 6.568491 2.512747 0.000000 4.919571 1.952837 5.928632 2.707217 3.196524 3.064874 4.499902 2.578451 5.472057 1.542785 5.305346 6.884208 0.000000 5.313526 3.327183 7.045072 2.694886 1.750325 3.994531 5.153054 2.585185 6.548507 1.537886 6.889544 7.735242 2.558882 0.000000 5.184321 4.003290 7.537083 3.743339 2.639295 4.514137 5.352299 2.972316 6.863075 2.576377 7.359991 7.852343 3.694956 1.342137 0.000000 3.852794 4.667499 2.784098 2.865314 5.607299 1.093675 2.178330 2.168724 2.887341 2.894522 3.462281 4.299920 3.369133 4.322663 4.988403 0.000000 3.063091 3.362867 3.538498 3.683906 5.541352 1.092034 2.157515 2.156367 2.817827 2.851301 2.706248 4.256583 2.683910 4.260671 4.925992 1.762713 0.000000 2.481456 5.740308 2.945211 4.758638 6.938569 2.171795 1.096797 2.808525 2.188417 4.297749 3.516368 2.801901 5.103395 5.287327 5.322543 2.524260 3.062374 0.000000 3.470382 4.424175 4.743231 2.852035 4.485404 2.154147 2.785523 1.099097 4.263443 2.193282 5.097317 5.264502 3.517167 2.832087 2.910596 2.496653 3.050315 2.573013 0.000000 2.589730 3.028975 5.242334 3.672934 4.391350 2.178593 2.793475 1.091371 4.241489 2.137858 4.645669 5.251345 2.878212 2.724997 2.784340 3.074088 2.518552 3.118520 1.752592 0.000000 2.945924 5.229513 3.687341 6.587441 8.290973 3.451094 2.858345 4.632807 2.196598 5.677295 1.094360 2.833832 5.375574 6.913587 7.280365 4.083245 2.944113 3.855469 5.302757 4.514248 0.000000 4.333772 6.529685 2.882025 7.040458 9.263075 4.112347 3.527111 5.567937 2.183007 6.553984 1.097399 2.701634 6.269999 7.950479 8.447881 4.319409 3.725390 4.350356 6.117271 5.740896 1.756411 0.000000 3.839497 4.974304 2.853393 5.500969 7.609846 2.802219 2.866680 4.219594 2.205708 4.972228 1.094570 3.483680 4.555237 6.410792 7.059631 3.036397 2.155957 3.863160 4.943522 4.485603 1.770221 1.756936 0.000000 2.933200 7.075156 3.700511 7.589923 9.521860 4.369090 2.935540 5.388660 2.194212 6.829453 2.767935 1.094505 7.080036 7.894152 7.906649 4.907891 4.525618 3.256831 5.567527 5.256362 2.648712 3.009253 3.816621 0.000000 3.587754 7.684884 2.954206 7.130434 9.445654 4.255307 2.794760 5.258483 2.183385 6.732892 3.477863 1.095836 7.276559 7.799680 7.799621 4.486720 4.768997 2.562103 5.133094 5.399644 3.828976 3.731341 4.347629 1.770394 0.000000 4.332972 7.974709 2.830561 7.815830 10.218918 4.794817 3.536588 6.091997 2.187348 7.428357 2.778747 1.096578 7.636766 8.673776 8.869298 4.969119 4.960308 3.779256 6.231130 6.246773 3.223079 2.513307 3.752474 1.757265 1.768915 0.000000 4.835764 2.494270 5.193396 2.947677 4.206759 2.715250 4.153805 2.825368 4.858374 2.217953 4.535816 6.337229 1.092881 3.527865 4.625777 2.886487 2.097621 4.881099 3.804102 3.263626 4.724840 5.420542 3.670036 6.608083 6.826302 6.978884 0.000000 6.009330 2.469787 6.778448 2.896626 2.800781 4.071624 5.551471 3.542993 6.476046 2.207272 6.252518 7.921379 1.095147 2.822517 4.091424 4.207377 3.690628 6.117034 4.366727 3.876971 6.356200 7.162945 5.415864 8.149292 8.313010 8.636262 1.751055 0.000000 6.112770 4.705593 8.609037 4.578389 2.765845 5.600117 6.404390 4.058048 7.926630 3.558557 8.421446 8.870925 4.557638 2.121536 1.086094 6.058097 5.990258 6.330581 3.935673 3.810741 8.299557 9.512760 8.123393 8.885045 8.783207 9.903480 5.556098 4.784810 0.000000 4.390501 4.255112 7.052397 4.095462 3.671328 4.146680 4.703344 2.649338 6.251230 2.865035 6.874647 7.093367 4.069710 2.131516 1.083273 4.731745 4.680011 4.576958 2.410301 2.289114 6.759070 7.959729 6.726987 7.098434 6.974540 8.145125 4.854175 4.692319 1.839036 0.000000 0.3753897 0.1479849 0.1304190 -9.98197 -9.97803 -9.96578 -9.92247 -9.92105 -9.91813 -9.90185 -9.90053 -9.19556 -9.18538 -9.17894 -7.02100 -7.01088 -7.00746 -7.00700 -7.00418 -6.99745 -6.99710 -6.99110 -6.99072 -0.85021 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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 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 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 1.21290 0.77128 1.35578 0.95054 1.35968 0.53236 0.18040 0.54010 0.03718 0.02456 0.03365 1.21289 0.76896 1.37252 0.94619 1.34614 0.53279 0.16516 0.53350 0.03338 0.02201 0.02121 0.74382 1.22404 0.97412 1.01149 1.07898 0.93599 1.80229 1.78334 1.80281 0.22746 0.22916 0.22749 0.91628 0.67401 0.92245 0.95755 0.53289 0.96553 0.74383 1.22402 0.97437 1.01130 1.08089 0.93793 1.80306 1.78268 1.80230 0.22733 0.22938 0.22740 0.92706 0.66368 0.91721 0.95494 0.52526 0.94591 0.74382 1.22403 0.97451 1.01001 1.08752 0.93778 1.78679 1.80161 1.80012 0.22820 0.22731 0.22718 0.72506 0.91022 0.89347 0.61410 0.92383 0.88521 1.17423 0.81410 0.72013 0.63259 0.83794 0.93538 0.90974 0.02305 0.19679 0.12437 1.17453 0.81391 0.71957 0.78423 0.88585 0.70843 0.94395 0.06823 0.10124 0.29662 1.17426 0.81412 0.71970 0.64059 0.82720 0.94371 0.89972 0.00093 0.15848 0.15966 1.17454 0.81386 0.72325 0.67326 0.88815 0.70649 0.91168 0.08313 0.04490 0.06098 1.17456 0.81373 0.71685 0.76213 0.89684 0.71417 0.89059 0.03479 0.10358 0.09000 1.17421 0.81427 0.72366 0.68447 0.93928 0.93608 0.85011 0.21616 0.21105 0.11949 1.17422 0.81424 0.72471 0.68894 0.87516 0.93247 0.91669 0.15407 0.18854 0.18883 1.17439 0.81407 0.72056 0.83162 0.99218 0.74425 0.88359 0.35384 0.09463 0.14043 1.17451 0.81392 0.75826 0.48625 0.78263 0.86307 0.89360 -0.14009 0.13629 0.06283 1.17437 0.81416 0.75195 0.60967 0.96466 0.81241 0.86321 0.24482 0.19266 0.14905 0.51052 0.22486 0.51961 0.23876 0.51459 0.15549 0.51385 0.23773 0.51144 0.24816 0.51049 0.24863 0.51106 0.24810 0.51400 0.24729 0.51035 0.24568 0.51257 0.25021 0.51065 0.24654 0.51262 0.17750 0.50833 0.15865 0.51089 0.24062 0.51587 0.23764 -1.8909 -0.6755 -0.6776 2.1192 -132.7430 -139.5307 -127.1292 1.2905 -3.9793 3.5858 0.3913 -6.3964 6.0051 1.2905 -3.9793 3.5858 -92.9728 10.4833 -40.9465 -7.1846 -20.9356 -19.1276 -11.6604 11.9425 -11.5766 17.5412 -6557.9305 -1562.6899 -1036.7426 49.6857 -188.1266 -5.2025 27.1596 -150.7686 61.0001 -1442.6620 -1236.8656 -445.6150 50.8819 -56.8297 -9.2615 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 0 386.2739999999999 AuxInfo=1/0/N:15,11,12,6,8,13,14,7,9,10,2,1,5,3,4/E:(2,3)/CRV:1.3,7.3/rA:30BrBrClClClCCCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s3s7;s4s8;s9;s9;s2s10;s5s10;s14;s6;s6;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.076143 0.000000 4.680055 6.961516 0.000000 6.012530 4.649596 4.943532 0.000000 7.382263 4.106254 8.055764 3.419972 0.000000 2.944640 3.862900 3.252669 3.305549 5.431540 0.000000 2.079640 5.100393 2.748934 4.532748 6.747996 1.535027 0.000000 3.363410 3.422953 4.503434 2.823571 4.229060 1.542518 2.559216 0.000000 2.950087 6.128360 1.967129 5.483265 8.032083 2.626435 1.550020 3.978352 0.000000 4.815991 2.951940 5.398483 1.969860 2.831471 2.600890 3.949111 1.544255 5.204791 0.000000 3.526089 5.877370 2.810429 5.998531 8.379871 3.099603 2.602771 4.594786 1.531328 5.601519 0.000000 3.303650 7.429649 2.779317 6.791049 9.309747 3.985586 2.585511 5.138611 1.534332 6.504085 2.559733 0.000000 5.320919 2.032381 5.824071 2.716842 3.153482 3.039002 4.548105 2.600883 5.552554 1.534567 5.526379 6.988070 0.000000 5.645435 3.467641 6.721856 2.786549 1.836815 3.942312 5.101249 2.548231 6.493595 1.514474 6.999616 7.668778 2.562769 0.000000 5.550006 4.212198 7.243143 3.826010 2.740097 4.491783 5.339812 2.952891 6.846928 2.568632 7.525176 7.823962 3.747524 1.350974 0.000000 3.931949 4.444801 2.689589 2.771641 5.496126 1.108150 2.135168 2.178427 2.784859 2.782236 3.247345 4.216201 3.159534 4.213534 4.944633 0.000000 3.045013 3.251182 3.814451 3.890447 5.640009 1.104589 2.169641 2.185767 2.919151 2.933393 2.830505 4.329418 2.820915 4.303292 4.955714 1.794426 0.000000 2.545719 5.775465 2.875579 4.535303 6.820554 2.198394 1.103385 2.732808 2.180401 4.153916 3.532582 2.766355 5.062212 5.114006 5.174302 2.590709 3.094653 0.000000 3.630906 4.455476 4.473608 2.902580 4.503234 2.178091 2.708734 1.105667 4.160642 2.158809 5.087576 5.118892 3.512072 2.764999 2.846710 2.585696 3.090171 2.416240 0.000000 2.918665 3.075653 5.260388 3.815325 4.476731 2.169722 2.882083 1.106320 4.353675 2.155542 4.873229 5.377033 2.965336 2.749621 2.833531 3.082152 2.458607 3.138469 1.785982 0.000000 3.081916 5.656744 3.817765 6.559644 8.574735 3.421002 2.882180 4.766242 2.164353 5.838173 1.106165 2.883576 5.696675 7.149190 7.579445 3.869654 2.943967 3.880708 5.349363 4.791494 0.000000 4.462375 6.891471 3.002577 6.817651 9.367257 4.119390 3.542075 5.637160 2.172023 6.604840 1.102313 2.734594 6.487975 8.030609 8.581930 4.099096 3.885172 4.340261 6.067911 5.963268 1.792948 0.000000 4.007604 5.242886 2.944149 5.354702 7.715995 2.783037 2.868931 4.291507 2.197278 5.034301 1.101523 3.516950 4.750024 6.500226 7.198219 2.750888 2.329611 3.851753 4.926639 4.677998 1.793197 1.785023 0.000000 2.915884 7.426976 3.796111 7.425875 9.653804 4.368784 2.955174 5.435888 2.174691 6.864526 2.815138 1.104394 7.286612 7.965671 8.029472 4.825470 4.542267 3.261647 5.505090 5.452798 2.699656 3.045186 3.860334 0.000000 3.520106 7.824238 2.981488 6.754103 9.284386 4.232660 2.760382 5.150336 2.192188 6.560020 3.518654 1.103282 7.268762 7.593464 7.615853 4.439619 4.805952 2.484540 4.895242 5.423944 3.870922 3.765537 4.363320 1.791099 0.000000 4.351901 8.240319 2.868971 7.429715 10.140687 4.781891 3.517915 6.048858 2.172531 7.327876 2.808133 1.102332 7.717916 8.565826 8.804026 4.830649 5.060472 3.717112 6.046011 6.368122 3.279168 2.531674 3.769457 1.792206 1.790192 0.000000 5.195202 2.555557 5.119794 2.857823 4.146593 2.684917 4.191652 2.842435 4.934286 2.192298 4.734291 6.435611 1.097209 3.509454 4.658045 2.606390 2.305340 4.842768 3.781078 3.354047 5.004878 5.620131 3.851675 6.790123 6.828868 7.055832 0.000000 6.407891 2.550355 6.662525 2.915400 2.642139 4.075180 5.597239 3.550203 6.567751 2.193319 6.506742 8.023963 1.097631 2.761619 4.059989 4.041079 3.883150 6.053903 4.333501 3.927092 6.716471 7.420326 5.658192 8.361354 8.286945 8.718603 1.811501 0.000000 6.502903 4.935593 8.298119 4.655532 2.862971 5.584395 6.404779 4.045506 7.922064 3.553980 8.611201 8.856552 4.606333 2.136482 1.092852 6.018334 6.023659 6.189195 3.883160 3.861725 8.638742 9.671341 8.282150 9.037814 8.602164 9.849605 5.588291 4.737006 0.000000 4.716108 4.445039 6.789266 4.163720 3.773062 4.115618 4.687046 2.614696 6.230674 2.844501 7.024583 7.061315 4.127339 2.131413 1.093436 4.712227 4.664683 4.433541 2.330526 2.325237 7.027850 8.079754 6.848645 7.207113 6.794618 8.083030 4.891374 4.676193 1.868399 0.000000 0.3422420 0.1448431 0.1249679 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= 197 197 197 197 197 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8515 NPrTT= 39108 LenC2= 7611 LenP2D= 23459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 206 RedAO= T EigKep= 1.83D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 199 199 199 199 199 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1795.83707772910 -1795.90599450009 -0.068916770988 -1796.13784604263 -0.231851542534 -1796.13072137997 0.007124662656 -1796.16695562536 -0.036234245394 -1796.17192947262 -0.004973847255 -1796.17200591423 -0.000076441611 -1796.17201076934 -0.000004855110 -1796.17201110371 -0.000000334373 -1796.17201112940 -0.000000025690 -1796.17201113177 -0.000000002367 -1796.17201113215 -0.000000000378 -1796.17201113222 -0.000000000074 -1796.17201113220 0.000000000022 -1796.17201113 14 1.772987363920e+03 -6.880333934311e+03 1.988276085074e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886339. IVT= 148390 IEndB= 148390 NGot= 402653184 MDV= 175201614 LenX= 175201614 LenY= 175158737 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -7.43949172e-01 -2.65757762e-01 -2.66569407e-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 35 35 17 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005433603 -0.023061215 -0.002771515 -0.001319285 -0.021754594 0.003617516 -0.000585525 0.037642403 -0.004797586 0.000836914 0.035903021 0.001888978 0.027990019 0.012406344 0.019169953 0.007746223 -0.008662878 0.000578350 0.005495320 0.021613086 0.002507691 0.007731173 0.003212111 -0.000567738 -0.001787776 -0.038557526 0.011782673 -0.007137106 -0.028446697 -0.004010050 -0.001789206 -0.001083208 0.005672515 -0.001043987 0.000381711 -0.005849999 0.005997374 0.018601654 0.003042552 -0.029615439 -0.006637563 -0.007139692 -0.003593311 -0.004489771 -0.007993489 -0.003164855 0.007465358 -0.001635256 -0.001967070 -0.002885576 0.007725064 -0.002592695 0.001729272 -0.005185922 0.004260755 0.003133019 -0.004449612 -0.001924422 -0.007943445 0.001621675 0.002270320 -0.006831693 -0.002572305 -0.004582525 0.002843289 -0.000984265 0.004372503 0.003048201 0.001540955 0.003611932 -0.006077289 0.000867578 0.000339920 0.001780682 -0.005992697 -0.001691842 0.004304963 0.003584105 -0.006112294 0.002386639 -0.003388208 0.005727984 0.002598413 -0.003577192 0.004966984 -0.001103443 -0.001335602 -0.007006480 -0.001515271 -0.001348477 0.038557526 0.010835934 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1796.19466400980 -1796.19469829378 -0.000034283983 -1796.19469805971 0.000000234072 -1796.19469858768 -0.000000527968 -1796.19469862672 -0.000000039044 -1796.19469864028 -0.000000013562 -1796.19469864073 -0.000000000444 -1796.19469864077 -0.000000000042 -1796.19469864071 0.000000000063 -1796.19469864 9 1.772299392905e+03 -6.854478373886e+03 1.975788061284e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886339. IVT= 148390 IEndB= 148390 NGot= 402653184 MDV= 175201614 LenX= 175201614 LenY= 175158737 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= 21321 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 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 -100.714957 -100.700393 -100.690696 -10.017057 -10.000422 -9.993817 -9.986084 -9.973695 -9.933315 -9.932713 -9.927252 -9.910978 -9.908877 -9.193950 -9.178841 -9.169431 -7.019739 -7.005998 -7.005648 -7.004386 -6.994574 -6.991360 -6.990977 -6.982092 -6.981733 -0.836520 -0.811375 -0.784501 -0.755681 -0.751358 -0.723371 -0.705705 -0.698018 -0.674852 -0.648545 -0.641744 -0.600254 -0.561596 -0.511777 -0.491451 -0.465473 -0.457320 -0.450995 -0.434529 -0.425458 -0.415773 -0.409647 -0.394713 -0.386492 -0.372942 -0.365313 -0.358448 -0.355112 -0.345997 -0.340578 -0.329084 -0.327390 -0.322662 -0.315223 -0.310745 -0.282910 -0.272017 -0.269160 -0.265221 -0.260693 -0.257066 -0.255460 -0.252866 -0.251562 -0.246070 -0.104670 -0.091614 -0.065595 -0.037730 -0.036219 -0.011193 0.018942 0.026825 0.033894 0.040760 0.055937 0.059657 0.082087 0.091068 0.098274 0.102210 0.104297 0.110385 0.115729 0.121387 0.130353 0.138774 0.148517 0.155659 0.158413 0.165261 0.166940 0.175418 0.177719 0.184023 0.190363 0.198001 0.215481 0.224331 0.235495 0.249163 0.259837 0.271208 0.283914 0.294917 0.299671 0.301510 0.310235 0.320983 0.327068 0.335074 0.353093 0.363535 0.369869 0.374045 0.380942 0.393108 0.398863 0.401373 0.406629 0.422322 0.430441 0.432923 0.443060 0.469871 0.476099 0.477952 0.486172 0.491752 0.494180 0.516480 0.531592 0.536640 0.547008 0.580342 0.588749 0.627183 0.634743 0.669115 0.673491 0.691281 0.720039 0.734763 0.737406 0.744835 0.759328 0.811476 0.854939 0.860054 0.896430 0.920771 0.928882 0.948279 0.982862 0.986406 1.014081 1.023254 1.058606 1.075638 1.090605 1.097570 1.107040 1.119052 1.129128 1.141048 1.153702 1.175088 1.195907 1.214616 1.228445 1.235070 1.290908 1.309053 1.441983 5.854034 5.889039 5.901283 5.908010 5.910980 5.928369 5.936253 5.941357 5.955401 6.508921 6.843417 8.715952 8.729483 8.802355 22.346410 22.450085 22.526369 22.562896 22.587917 22.611313 22.614657 22.627417 22.658690 22.679576 217.573771 217.591692 217.702826 137.016859 137.017047 137.017035 15.960202 15.961454 15.956995 15.959249 15.957294 15.956221 15.954624 15.955981 15.955708 15.955623 21.398122 21.398668 21.398275 20.479114 20.497364 20.497635 20.480441 20.480536 20.497160 20.497625 20.496565 20.497046 1.756621 1.533221 2.267701 1.254984 1.550024 1.866152 1.879348 2.310824 1.715925 1.351571 1.414467 1.430066 1.523239 1.322276 1.590417 1.153260 1.095603 1.202519 1.274833 1.161036 1.183268 1.187494 1.366087 1.164283 1.076372 1.075929 1.276647 1.298105 1.327203 1.218966 1.366478 1.466588 1.375862 1.823799 1.457001 2.323856 2.124897 2.077802 2.207635 2.210892 0.904031 0.859681 0.980809 1.095307 1.803774 2.007386 1.801206 1.446900 1.981750 2.335710 1.856315 0.469783 0.443998 0.468758 0.519736 0.464758 0.450671 1.111819 1.276650 1.128078 1.169981 1.171669 1.212763 1.145566 1.362513 1.171949 1.078624 1.345351 0.981363 1.220679 1.339335 1.118542 1.018213 1.035450 1.270309 1.187773 1.320804 1.490476 1.651057 1.483914 1.473976 1.730950 1.467990 1.489318 1.424243 1.455493 1.477219 1.419982 1.495247 1.515172 2.075497 2.101905 1.987667 1.730718 1.577971 1.666938 1.889259 1.755848 1.736500 1.484876 1.606286 1.825285 1.856736 1.921512 1.790062 2.000389 1.965670 1.996598 1.830993 1.776520 2.051033 2.232855 1.773241 2.013289 2.216577 2.304405 2.711713 2.615038 2.933779 2.655988 2.613552 3.144120 3.148516 3.081404 3.007876 3.077422 2.917370 2.910715 2.801495 3.089005 3.045537 3.203768 3.144401 3.169487 3.240260 3.038656 3.034728 2.784962 2.892761 2.788853 2.654369 2.786478 3.084446 2.737766 2.735275 3.169333 2.977547 2.710363 2.883660 2.917560 2.939795 2.843151 2.935045 2.948753 16.483601 16.551004 16.453118 16.456334 16.497082 16.481379 16.502354 16.513077 16.463987 3.670670 3.661412 34.528201 34.534715 34.856640 57.402549 57.415228 57.404414 57.405753 57.393936 57.385809 57.395521 57.386341 57.388349 57.376715 561.764519 561.780185 561.926128 1.772299392905D+03 PT2492.900S 2017-07-15T08:43:06.000+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 Br Br Cl Cl Cl C C C C C C C C C C H H H H H H H H H H H H H H H 0.001584 0.045240 -0.009715 0.021463 -0.000761 -0.368318 -0.496577 -0.338364 -0.080232 -0.197237 -0.668776 -0.657859 -0.749539 0.168731 -0.576956 0.264615 0.241632 0.329922 0.248423 0.240396 0.240885 0.240838 0.238715 0.243978 0.237217 0.242810 0.309878 0.333021 0.248491 0.246495 0.00000 -9.99382 -9.98608 -9.97369 -9.93331 -9.93271 -9.92725 -9.91098 -9.90888 -9.19395 -9.17884 -9.16943 -7.01974 -7.00600 -7.00565 -7.00439 -6.99457 -6.99136 -6.99098 -6.98209 -6.98173 -0.83652 -0.81138 -0.78450 -0.75568 -0.75136 -0.72337 -0.70571 -0.69802 -0.67485 -0.64855 -0.64174 -0.60025 -0.56160 -0.51178 -0.49145 -0.46547 -0.45732 -0.45099 -0.43453 -0.42546 -0.41577 -0.40965 -0.39471 -0.38649 -0.37294 -0.36531 -0.35845 -0.35511 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1.23507 1.29091 1.30905 1.44198 5.85403 5.88904 5.90128 5.90801 5.91098 5.92837 5.93625 5.94136 5.95540 6.50892 6.84342 8.71595 8.72948 8.80235 22.34641 22.45008 22.52637 22.56290 22.58792 22.61131 22.61466 22.62742 22.65869 22.67958 217.57377 217.59169 217.70283 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 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 -100.71496 -100.70039 -100.69070 -10.01706 -10.00042 -9.99382 -9.98608 -9.97369 -9.93331 -9.93271 -9.92725 -9.91098 -9.90888 -9.19395 -9.17884 -9.16943 -7.01974 -7.00600 -7.00565 -7.00439 -6.99457 -6.99136 -6.99098 -6.98209 -6.98173 -0.83652 -0.81138 -0.78450 -0.75568 -0.75136 -0.72337 -0.70571 -0.69802 -0.67485 -0.64855 -0.64174 -0.60025 -0.56160 -0.51178 -0.49145 -0.46547 -0.45732 -0.45099 -0.43453 -0.42546 -0.41577 -0.40965 -0.39471 -0.38649 -0.37294 -0.36531 -0.35845 -0.35511 -0.34600 -0.34058 -0.32908 -0.32739 -0.32266 -0.31522 -0.31075 -0.28291 -0.27202 -0.26916 -0.26522 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-3.75952 -0.03526 -0.28672 -0.50935 0.05389 0.01871 -0.02897 0.17013 -0.03186 0.05043 0.05153 0.08682 -0.04604 -0.26585 -0.04423 -0.11225 -0.02470 0.29640 -0.02851 -0.03817 -0.09978 -0.02657 -0.09348 0.00950 0.01086 0.02013 0.08651 -0.07137 -0.02689 -0.01192 0.06138 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 1.21460 0.76838 1.35491 0.94362 1.35112 0.55644 0.20904 0.55356 0.03907 0.02235 0.03609 1.21470 0.76881 1.36586 0.95513 1.33082 0.54177 0.20390 0.53811 0.03301 0.02164 0.02241 0.74384 1.22402 0.97433 1.01188 1.07918 0.93782 1.80223 1.78264 1.80231 0.22784 0.22994 0.22789 0.91089 0.65586 0.91182 0.98259 0.59096 0.98460 0.74385 1.22400 0.97462 1.01159 1.08344 0.93474 1.80247 1.78227 1.80200 0.22771 0.23002 0.22778 0.91569 0.65047 0.90922 0.96876 0.58125 0.96546 0.74384 1.22401 0.97476 1.01021 1.08882 0.93921 1.78727 1.80018 1.79989 0.22858 0.22771 0.22746 0.72568 0.88846 0.88730 0.66598 0.91881 0.90273 1.17424 0.81412 0.72003 0.64543 0.83817 0.94351 0.89713 0.01298 0.19335 0.12344 1.17464 0.81386 0.72800 0.77582 0.89074 0.66446 0.94255 0.05477 0.14383 0.27121 1.17426 0.81413 0.72030 0.65545 0.83715 0.93011 0.90332 0.02333 0.15548 0.15724 1.17471 0.81379 0.73370 0.66859 0.89120 0.63223 0.91435 0.05535 0.11623 0.01648 1.17466 0.81371 0.72869 0.71924 0.89964 0.66654 0.89403 -0.00483 0.17926 0.04469 1.17422 0.81430 0.72444 0.69798 0.94071 0.93228 0.84828 0.21792 0.20131 0.11448 1.17423 0.81426 0.72493 0.69761 0.87354 0.93348 0.90855 0.15017 0.18858 0.18395 1.17448 0.81405 0.72674 0.82685 0.99525 0.71977 0.86798 0.32822 0.12538 0.11344 1.17460 0.81390 0.75736 0.51927 0.76314 0.84141 0.89270 -0.11607 0.12960 0.03913 1.17440 0.81416 0.75362 0.62609 0.96243 0.80045 0.86166 0.23292 0.19893 0.13944 0.50176 0.24595 0.51198 0.22842 0.51039 0.16831 0.51054 0.24642 0.50542 0.23611 0.50423 0.25993 0.50814 0.25247 0.51051 0.24184 0.50520 0.25506 0.50887 0.25076 0.50784 0.24982 0.51014 0.17803 0.50473 0.17098 0.50629 0.24150 0.51038 0.24399 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 Br Br Cl Cl Cl C C C C C C C C C C H H H H H H H H H H H H H H H -0.049183 0.003851 -0.080635 -0.035344 -0.040899 -0.362389 -0.459868 -0.370757 -0.016639 -0.115629 -0.665918 -0.649298 -0.692161 0.184953 -0.564097 0.252297 0.259600 0.321292 0.243046 0.258479 0.235843 0.239387 0.247645 0.239748 0.240366 0.242339 0.311836 0.324290 0.252214 0.245629 0.00000 -7.61458084e-01 -4.42967819e-01 -2.93374659e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9354 -1.1259 -0.7457 2.3600 -131.2575 -143.1315 -126.8703 0.8705 -6.3572 4.3031 2.4956 -9.3784 6.8828 0.8705 -6.3572 4.3031 -101.6435 6.9299 -44.7681 -3.7457 -18.3252 -20.3099 -10.0542 10.8017 -8.6081 18.3962 -6463.4539 -1743.4374 -1105.3126 -45.5105 -250.4575 -86.6321 36.9478 -206.6622 75.7971 -1476.8604 -1228.9987 -485.9354 62.1309 -66.5121 -36.6506 0 -1796.1946986 4.017E-9 3.531E-5 1.8553948,-6.972575,5.1171802,0.6472209,-4.7264215,3.1992614 C01 [X(C10H15Br2Cl3)] -0.7614581 -0.4429678 -0.2933747 @ 0.000019664 -0.000007008 -0.000005645 0.000023971 -0.000034131 0.000006206 -0.000017433 0.000050886 -0.000008844 0.000008836 0.000055413 0.000003172 -0.000029261 0.000008412 -0.000061389 -0.000012521 0.000017228 -0.000042494 0.000029811 -0.000006138 -0.000037252 -0.000014222 0.000039425 -0.000004064 -0.000050402 0.000000442 -0.000039251 0.000000479 -0.000147725 -0.000003379 -0.000032770 0.000003387 0.000028114 -0.000023500 -0.000018000 0.000010254 -0.000057526 0.000063719 0.000040607 0.000040058 0.000060155 0.000118943 0.000052772 -0.000025251 -0.000092979 0.000007788 0.000004426 0.000040757 0.000030489 -0.000008642 -0.000039791 0.000006653 -0.000019217 0.000031028 -0.000026375 -0.000023485 0.000043923 0.000001267 0.000032135 0.000002649 0.000001752 -0.000001144 0.000018031 0.000042666 -0.000037477 0.000009051 -0.000048038 -0.000025424 -0.000015667 -0.000005801 0.000024227 -0.000005787 0.000018740 0.000008523 0.000027540 0.000029961 -0.000008092 0.000003519 0.000013821 -0.000016804 -0.000027448 -0.000013171 -0.000018589 -0.000012747 -0.000026805 0.000011428 0.000007935 0.000029095 0.000017322 0.000005009 386.2739999999999 AuxInfo=1/0/N:15,11,12,6,8,13,14,7,9,10,2,1,5,3,4/E:(2,3)/CRV:1.3,7.3/rA:30BrBrClClClCCCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s3s7;s4s8;s9;s9;s2s10;s5s10;s14;s6;s6;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000132430 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H15Br2Cl3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 386.2739999999999 0 1 AuxInfo=1/0/N:15,11,12,6,8,13,14,7,9,10,2,1,5,3,4/E:(2,3)/CRV:1.3,7.3/rA:30BrBrClClClCCCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s3s7;s4s8;s9;s9;s2s10;s5s10;s14;s6;s6;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15336.inp" -scrdir="/scratch/" chk=000132430-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000132430 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 79 79 35 35 35 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000288 0.000067 0.088279 0.031633 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.654132e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1310.1962216741 206 446 206 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 30 30 30 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 0 386.2739999999999 AuxInfo=1/0/N:15,11,12,6,8,13,14,7,9,10,2,1,5,3,4/E:(2,3)/CRV:1.3,7.3/rA:30BrBrClClClCCCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s3s7;s4s8;s9;s9;s2s10;s5s10;s14;s6;s6;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.076144 0.000000 4.680055 6.961516 0.000000 6.012529 4.649596 4.943531 0.000000 7.382262 4.106254 8.055764 3.419972 0.000000 2.944639 3.862900 3.252669 3.305549 5.431540 0.000000 2.079640 5.100393 2.748934 4.532747 6.747996 1.535027 0.000000 3.363410 3.422953 4.503434 2.823570 4.229060 1.542518 2.559217 0.000000 2.950087 6.128360 1.967130 5.483265 8.032083 2.626435 1.550019 3.978352 0.000000 4.815991 2.951940 5.398483 1.969859 2.831471 2.600891 3.949112 1.544255 5.204791 0.000000 3.526089 5.877370 2.810429 5.998531 8.379871 3.099603 2.602771 4.594786 1.531328 5.601519 0.000000 3.303650 7.429649 2.779318 6.791048 9.309747 3.985585 2.585511 5.138611 1.534332 6.504085 2.559733 0.000000 5.320919 2.032380 5.824072 2.716842 3.153482 3.039003 4.548106 2.600883 5.552554 1.534567 5.526379 6.988070 0.000000 5.645435 3.467640 6.721857 2.786549 1.836814 3.942312 5.101250 2.548231 6.493595 1.514474 6.999616 7.668778 2.562769 0.000000 5.550005 4.212198 7.243143 3.826010 2.740098 4.491783 5.339812 2.952890 6.846928 2.568632 7.525175 7.823961 3.747525 1.350975 0.000000 3.931948 4.444801 2.689589 2.771641 5.496126 1.108150 2.135168 2.178427 2.784859 2.782237 3.247345 4.216200 3.159535 4.213535 4.944633 0.000000 3.045012 3.251181 3.814451 3.890447 5.640009 1.104590 2.169642 2.185768 2.919150 2.933394 2.830505 4.329417 2.820916 4.303292 4.955714 1.794427 0.000000 2.545719 5.775465 2.875579 4.535302 6.820554 2.198393 1.103385 2.732808 2.180401 4.153916 3.532581 2.766355 5.062212 5.114006 5.174302 2.590708 3.094653 0.000000 3.630905 4.455477 4.473608 2.902580 4.503235 2.178092 2.708734 1.105668 4.160642 2.158810 5.087575 5.118892 3.512073 2.764999 2.846710 2.585696 3.090172 2.416240 0.000000 2.918664 3.075653 5.260388 3.815325 4.476731 2.169722 2.882084 1.106320 4.353675 2.155543 4.873229 5.377033 2.965336 2.749621 2.833531 3.082152 2.458607 3.138470 1.785982 0.000000 3.081915 5.656744 3.817765 6.559643 8.574734 3.421001 2.882179 4.766242 2.164352 5.838173 1.106165 2.883576 5.696675 7.149190 7.579445 3.869653 2.943966 3.880708 5.349363 4.791494 0.000000 4.462375 6.891471 3.002578 6.817651 9.367258 4.119390 3.542075 5.637160 2.172023 6.604840 1.102313 2.734594 6.487976 8.030610 8.581931 4.099096 3.885172 4.340261 6.067911 5.963268 1.792948 0.000000 4.007604 5.242886 2.944149 5.354702 7.715994 2.783037 2.868931 4.291507 2.197278 5.034301 1.101523 3.516950 4.750024 6.500226 7.198219 2.750888 2.329611 3.851753 4.926639 4.677998 1.793197 1.785023 0.000000 2.915884 7.426976 3.796111 7.425874 9.653804 4.368783 2.955173 5.435888 2.174691 6.864526 2.815137 1.104393 7.286612 7.965671 8.029471 4.825469 4.542266 3.261647 5.505089 5.452798 2.699655 3.045186 3.860333 0.000000 3.520106 7.824238 2.981489 6.754102 9.284386 4.232660 2.760382 5.150337 2.192189 6.560021 3.518654 1.103282 7.268763 7.593464 7.615853 4.439619 4.805953 2.484541 4.895242 5.423945 3.870922 3.765537 4.363321 1.791099 0.000000 4.351902 8.240320 2.868971 7.429715 10.140687 4.781890 3.517915 6.048859 2.172531 7.327877 2.808133 1.102333 7.717916 8.565827 8.804026 4.830649 5.060472 3.717113 6.046011 6.368122 3.279168 2.531674 3.769457 1.792206 1.790193 0.000000 5.195201 2.555557 5.119793 2.857823 4.146593 2.684917 4.191652 2.842434 4.934285 2.192298 4.734290 6.435611 1.097209 3.509455 4.658045 2.606389 2.305339 4.842768 3.781078 3.354047 5.004877 5.620131 3.851675 6.790122 6.828868 7.055831 0.000000 6.407891 2.550356 6.662525 2.915400 2.642139 4.075181 5.597239 3.550203 6.567751 2.193319 6.506742 8.023963 1.097631 2.761619 4.059989 4.041080 3.883151 6.053903 4.333502 3.927092 6.716471 7.420326 5.658192 8.361354 8.286946 8.718603 1.811502 0.000000 6.502902 4.935593 8.298119 4.655533 2.862971 5.584395 6.404779 4.045506 7.922063 3.553980 8.611201 8.856552 4.606334 2.136482 1.092852 6.018335 6.023659 6.189195 3.883160 3.861725 8.638742 9.671341 8.282150 9.037814 8.602164 9.849605 5.588292 4.737006 0.000000 4.716108 4.445039 6.789266 4.163720 3.773062 4.115618 4.687047 2.614696 6.230674 2.844502 7.024582 7.061315 4.127340 2.131413 1.093435 4.712228 4.664683 4.433542 2.330527 2.325237 7.027850 8.079754 6.848645 7.207113 6.794618 8.083031 4.891374 4.676193 1.868399 0.000000 C10H15Br2Cl3 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 0 386.2739999999999 AuxInfo=1/0/N:15,11,12,6,8,13,14,7,9,10,2,1,5,3,4/E:(2,3)/CRV:1.3,7.3/rA:30BrBrClClClCCCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s3s7;s4s8;s9;s9;s2s10;s5s10;s14;s6;s6;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3422420 0.1448431 0.1249679 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= 8515 NPrTT= 39108 LenC2= 7611 LenP2D= 23459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 206 RedAO= T EigKep= 1.83D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 199 199 199 199 199 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1795.89009419398 -1795.94103636163 -0.050942167642 -1796.15433828666 -0.213301925030 -1796.15461034968 -0.000272063023 -1796.19277011292 -0.038159763244 -1796.19460813057 -0.001838017650 -1796.19468317811 -0.000075047533 -1796.19469418322 -0.000011005110 -1796.19469462519 -0.000000441977 -1796.19469474591 -0.000000120717 -1796.19469475043 -0.000000004519 -1796.19469475085 -0.000000000424 -1796.19469475094 -0.000000000089 -1796.19469475098 -0.000000000042 -1796.19469475 14 1.772299409706e+03 -6.854478247819e+03 1.975787921688e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886675. IVT= 148726 IEndB= 148726 NGot= 402653184 MDV= 175201278 LenX= 175201278 LenY= 175158401 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652674 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747069. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.02D-14 1.08D-09 XBig12= 3.91D+02 9.19D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.02D-14 1.08D-09 XBig12= 8.52D+01 1.73D+00. 90 vectors produced by pass 2 Test12= 1.02D-14 1.08D-09 XBig12= 5.42D-01 9.74D-02. 90 vectors produced by pass 3 Test12= 1.02D-14 1.08D-09 XBig12= 3.23D-04 2.04D-03. 57 vectors produced by pass 4 Test12= 1.02D-14 1.08D-09 XBig12= 3.26D-08 1.71D-05. 3 vectors produced by pass 5 Test12= 1.02D-14 1.08D-09 XBig12= 2.47D-12 1.25D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.08D-09 XBig12= 9.77D-16 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 422 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.356 -0.990 195.600 -0.318 -15.476 140.708 231.337 -5.701 426.436 12.064 -58.729 242.414 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1824.900S 2017-07-15T08:50:54.000+02:00 -100.71496 -100.70041 -100.69069 -10.01706 -10.00042 -9.99382 -9.98607 -9.97370 -9.93330 -9.93271 -9.92724 -9.91098 -9.90887 -9.19395 -9.17885 -9.16943 -7.01974 -7.00600 -7.00565 -7.00440 -6.99457 -6.99137 -6.99099 -6.98209 -6.98173 -0.83652 -0.81137 -0.78450 -0.75568 -0.75136 -0.72337 -0.70570 -0.69801 -0.67485 -0.64855 -0.64174 -0.60025 -0.56160 -0.51177 -0.49145 -0.46547 -0.45732 -0.45099 -0.43453 -0.42545 -0.41577 -0.40965 -0.39472 -0.38649 -0.37294 -0.36531 -0.35845 -0.35511 -0.34600 -0.34058 -0.32908 -0.32739 -0.32266 -0.31523 -0.31074 -0.28292 -0.27202 -0.26916 -0.26522 -0.26069 -0.25708 -0.25546 -0.25287 -0.25156 -0.24607 -0.10467 -0.09161 -0.06560 -0.03773 -0.03622 -0.01120 0.01889 0.02683 0.03388 0.04069 0.05591 0.05964 0.08208 0.09107 0.09827 0.10220 0.10430 0.11039 0.11572 0.12138 0.13035 0.13877 0.14852 0.15566 0.15841 0.16526 0.16695 0.17542 0.17772 0.18402 0.19036 0.19800 0.21548 0.22434 0.23549 0.24916 0.25984 0.27121 0.28390 0.29490 0.29968 0.30152 0.31024 0.32098 0.32707 0.33507 0.35310 0.36354 0.36988 0.37406 0.38096 0.39312 0.39888 0.40137 0.40665 0.42236 0.43046 0.43293 0.44306 0.46988 0.47611 0.47795 0.48617 0.49177 0.49420 0.51650 0.53161 0.53665 0.54703 0.58036 0.58873 0.62719 0.63474 0.66911 0.67352 0.69129 0.72004 0.73479 0.73741 0.74481 0.75932 0.81146 0.85493 0.86006 0.89643 0.92077 0.92888 0.94828 0.98286 0.98641 1.01410 1.02325 1.05860 1.07563 1.09061 1.09757 1.10704 1.11904 1.12913 1.14105 1.15369 1.17508 1.19592 1.21462 1.22844 1.23507 1.29091 1.30906 1.44199 5.85405 5.88905 5.90127 5.90804 5.91098 5.92837 5.93626 5.94135 5.95539 6.50892 6.84341 8.71594 8.72948 8.80237 22.34641 22.45009 22.52637 22.56290 22.58792 22.61132 22.61466 22.62742 22.65869 22.67958 217.57376 217.59169 217.70282 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 Br Br Cl Cl Cl C C C C C C C C C C H H H H H H H H H H H H H H H -0.049206 0.003862 -0.080664 -0.035336 -0.040937 -0.362520 -0.459523 -0.370712 -0.016666 -0.115542 -0.666052 -0.649243 -0.692304 0.184992 -0.564086 0.252305 0.259586 0.321230 0.243019 0.258448 0.235858 0.239399 0.247664 0.239738 0.240356 0.242317 0.311847 0.324327 0.252222 0.245623 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 Br Br Cl Cl Cl C C C C C C C C C C -0.049206 0.003862 -0.080664 -0.035336 -0.040937 0.149371 -0.138293 0.130755 -0.016666 -0.115542 0.056868 0.073167 -0.056131 0.184992 -0.066240 0.00000 8.14380278e-01 -3.57082481e-01 2.66842921e-01 1.71356182e+02 -9.89768752e-01 1.95599935e+02 -3.18335857e-01 -1.54761724e+01 1.40708266e+02 -11.8144 -3.2319 -0.0011 0.0005 0.0005 2.2248 12.5887 26.6903 49.3629 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.7198 26.6414 49.3617 54.1417 57.8558 75.2476 111.9592 116.6167 137.9185 165.0726 193.3389 206.1608 214.3310 220.8081 230.1164 253.9063 268.3660 279.3416 315.7280 321.1427 335.9444 367.7352 395.6960 413.8154 459.0095 491.7076 519.5435 523.6497 579.2540 588.9701 619.0195 640.5315 687.7463 773.8519 816.4169 821.9314 879.4118 931.3092 940.2653 963.3033 983.3447 1002.7264 1005.9818 1068.4109 1091.2946 1099.4577 1111.0099 1141.3474 1160.0636 1196.4020 1225.5386 1238.4037 1244.7770 1246.3085 1287.9327 1308.3987 1346.6589 1372.7426 1386.5599 1401.0424 1405.7934 1439.5220 1451.2886 1452.9214 1457.8014 1461.3113 1471.5666 1484.6503 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