Gaussian 09 GINC-KIMIK2073 CBGUSER 000081224 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 275.48479999999984 0 1 AuxInfo=1/0/N:14,15,7,8,12,13,5,6,10,11,9,4,1,2,3/E:(3,4)(7,8)/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,15.1/rA:27BrClO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6s7;s3s4;s9;s2s10;s10;s11;s12;s13s14;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1799.inp" -scrdir="/scratch/" chk=000081224.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 000081224 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 79 35 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 78.9183361 34.9688527 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 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 12 12 13 13 14 14 15 4 11 9 5 6 9 7 16 17 8 18 19 8 20 21 22 23 10 11 12 13 14 24 15 25 15 26 27 1.9452 1.727 1.2267 1.5198 1.5204 1.4933 1.5257 1.0941 1.0956 1.5281 1.0955 1.098 1.5278 1.095 1.0964 1.096 1.0951 1.4651 1.391 1.3915 1.3949 1.3948 1.0869 1.3949 1.0871 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 5 5 6 4 4 4 7 7 16 4 4 4 8 8 18 5 5 5 8 8 20 6 6 6 7 7 22 3 3 4 9 9 11 2 2 10 10 10 14 11 11 15 12 12 15 13 13 14 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 6 9 6 9 9 7 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 4 10 10 11 12 12 10 13 13 14 24 24 15 25 25 15 26 26 14 27 27 111.1817 111.1192 105.1621 104.0472 112.7134 112.7883 104.7886 113.6775 114.3602 105.3837 110.8324 107.4413 105.3499 113.9557 110.4589 111.424 108.8996 106.7162 106.2937 111.6663 110.3147 111.7687 109.7304 107.0944 106.6675 110.672 110.8573 110.0011 111.4742 107.2075 118.3033 124.5442 117.1519 121.6832 117.8019 120.5149 121.7253 118.5302 119.7445 119.7436 120.9399 119.3165 120.0034 120.9196 119.077 119.9965 120.0074 119.9961 119.9972 120.0165 119.9864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 6 6 6 9 9 9 1 1 1 5 5 5 9 9 9 1 1 5 5 6 6 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 3 3 4 4 9 9 12 12 9 9 11 11 2 2 10 10 10 10 24 24 11 11 25 25 12 12 26 26 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 3 10 3 10 3 10 8 20 21 8 20 21 8 20 21 7 22 23 7 22 23 7 22 23 6 22 23 6 22 23 6 22 23 11 12 11 12 2 13 2 13 14 24 14 24 15 25 15 25 15 26 15 26 14 27 14 27 13 27 13 27 -83.9742 161.4841 37.5797 35.7141 -78.8275 157.2681 158.2322 43.6905 -80.2139 86.5426 -35.8994 -156.0111 -33.1881 -155.6302 84.2581 -155.6569 81.9011 -38.2106 58.4629 -121.2829 179.7455 -0.0003 -62.786 117.4683 -24.5727 -146.7049 94.3258 95.6537 -26.4784 -145.4477 -148.4143 89.4536 -29.5157 18.0006 -101.641 139.5348 142.0573 22.4157 -96.4084 -100.4957 139.8626 21.0385 4.0562 124.1309 -117.0858 126.1233 -113.8019 4.9813 -115.2251 4.8497 123.6329 -90.0037 89.9864 89.7245 -90.2853 -0.0107 179.9975 179.9994 0.0076 -179.9964 -0.0437 -0.0061 179.9466 -179.9947 -0.013 -0.0027 179.9791 -0.0003 -179.9941 -179.9538 0.0524 -0.0037 179.9945 -179.9857 0.0124 0.0051 -179.993 179.999 0.0008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 6903 NPrTT= 34005 LenC2= 6488 LenP2D= 21848. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 183 RedAO= T EigKep= 7.06D-04 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00200 0.00637 0.01309 0.01937 0.02124 0.02155 0.02156 0.02158 0.02160 0.02185 0.02201 0.02237 0.02290 0.03497 0.03841 0.04060 0.04196 0.04329 0.05015 0.05412 0.05648 0.05698 0.05794 0.06986 0.07246 0.07296 0.07379 0.07722 0.08601 0.09502 0.09883 0.11296 0.13791 0.14953 0.15886 0.15998 0.16009 0.16013 0.20550 0.21045 0.21979 0.22470 0.23422 0.24616 0.25254 0.25728 0.26804 0.27645 0.28630 0.29458 0.29843 0.30355 0.30815 0.33751 0.34023 0.34140 0.34188 0.34205 0.34258 0.34280 0.34344 0.35026 0.35159 0.35211 0.35274 0.35314 0.39250 0.42454 0.44100 0.46494 0.46616 0.47890 0.49413 0.92417 RFO step: Lambda=-5.96985227D-08. 1 2 0.00071620 0.00000045 0.00000098 0.00000092 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 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 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 3.93127 3.44795 2.38309 2.91240 2.92945 2.92113 2.94576 2.09690 2.07798 2.92788 2.07870 2.09825 2.96237 2.08692 2.08481 2.08484 2.08616 2.86687 2.67515 2.69484 2.66352 2.66076 2.06910 2.66796 2.06685 2.67192 2.06840 2.06913 1.90086 1.86696 1.84478 1.80941 2.08942 1.94270 1.83890 1.87324 1.97419 1.92716 1.97356 1.87488 1.82681 1.95977 1.87045 2.00170 1.92680 1.87476 1.85584 1.93163 1.92550 1.95356 1.92600 1.87216 1.84589 1.91733 1.94110 1.92311 1.96000 1.87685 2.08245 2.06707 2.11989 2.23409 2.00401 2.04453 2.11958 2.03178 2.12957 2.12307 2.05582 2.10427 2.08716 2.08776 2.10818 2.08939 2.09295 2.10080 2.09180 2.08643 2.10480 -1.38255 2.84653 0.78168 0.60068 -1.45343 2.76491 2.77731 0.72320 -1.34165 1.34840 -0.83367 -2.88830 -0.65911 -2.84118 1.38737 -2.92761 1.17351 -0.88113 1.29334 -2.02864 -2.83903 0.12218 -0.72753 2.23368 -0.31626 -2.44158 1.77236 1.70110 -0.42422 -2.49347 -2.48088 1.67698 -0.39227 0.46067 -1.61435 2.59303 2.61598 0.54096 -1.53484 -1.54675 2.66142 0.58561 -0.09044 1.98075 -2.21065 2.02086 -2.19114 -0.09935 -2.17872 -0.10754 1.98425 -2.27845 0.82608 1.04199 -2.13667 0.06348 3.13036 -3.04030 0.02658 3.13205 -0.01742 -0.04237 3.09135 3.07807 -0.04929 0.00765 -3.11972 0.02378 -3.12828 -3.10972 0.02140 -0.02745 3.13329 3.09975 -0.02270 0.01204 3.13428 -3.11904 0.00320 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00012 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00004 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00022 -0.00008 0.00002 0.00017 0.00014 0.00047 0.00012 -0.00003 0.00004 -0.00011 0.00001 0.00000 -0.00005 0.00003 -0.00003 0.00001 0.00002 -0.00002 0.00006 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00004 -0.00002 0.00019 0.00005 -0.00012 -0.00014 -0.00001 0.00007 -0.00022 0.00016 0.00004 -0.00003 -0.00012 -0.00018 -0.00002 0.00020 0.00007 0.00004 0.00006 -0.00008 0.00002 -0.00018 0.00008 0.00009 0.00000 -0.00005 0.00012 0.00002 -0.00007 -0.00003 -0.00011 0.00010 -0.00002 -0.00023 0.00018 0.00005 -0.00018 0.00022 -0.00003 -0.00004 -0.00003 0.00007 -0.00001 -0.00004 0.00005 -0.00001 -0.00001 0.00001 0.00003 -0.00004 0.00001 -0.00052 -0.00074 -0.00062 -0.00050 -0.00071 -0.00060 -0.00073 -0.00094 -0.00083 -0.00012 -0.00017 -0.00010 -0.00018 -0.00024 -0.00017 0.00002 -0.00004 0.00003 -0.00032 -0.00051 -0.00018 -0.00037 -0.00033 -0.00052 0.00096 0.00118 0.00110 0.00112 0.00134 0.00126 0.00122 0.00144 0.00136 0.00076 0.00076 0.00075 0.00057 0.00057 0.00056 0.00082 0.00081 0.00080 -0.00106 -0.00110 -0.00117 -0.00122 -0.00126 -0.00133 -0.00116 -0.00121 -0.00128 0.00036 0.00026 0.00057 0.00047 -0.00018 -0.00012 -0.00008 -0.00002 0.00007 0.00006 -0.00003 -0.00004 0.00007 0.00008 0.00003 0.00004 0.00007 0.00003 0.00007 0.00004 0.00000 -0.00001 -0.00001 -0.00002 -0.00005 -0.00004 -0.00001 0.00000 -0.00003 -0.00002 -0.00003 0.00000 0.00000 0.00008 -0.00004 -0.00002 -0.00003 -0.00003 0.00000 0.00001 0.00006 -0.00002 0.00002 0.00000 0.00000 -0.00015 0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00003 0.00000 0.00000 -0.00003 0.00001 0.00003 0.00003 0.00010 -0.00015 0.00008 0.00002 -0.00007 0.00001 -0.00004 0.00001 0.00002 0.00003 0.00007 -0.00003 -0.00001 -0.00006 0.00003 0.00002 0.00004 -0.00001 -0.00003 -0.00006 -0.00005 0.00009 -0.00001 0.00003 -0.00005 -0.00001 -0.00003 -0.00004 0.00011 -0.00002 0.00004 -0.00002 0.00009 -0.00011 0.00000 0.00001 0.00004 -0.00006 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00002 -0.00036 -0.00042 -0.00041 -0.00035 -0.00041 -0.00040 -0.00046 -0.00051 -0.00050 0.00004 0.00006 0.00008 0.00006 0.00007 0.00009 0.00001 0.00002 0.00004 -0.00001 0.00017 0.00004 0.00023 0.00004 0.00022 0.00050 0.00047 0.00051 0.00057 0.00054 0.00058 0.00056 0.00053 0.00057 0.00025 0.00019 0.00015 0.00027 0.00022 0.00018 0.00016 0.00010 0.00007 -0.00046 -0.00036 -0.00038 -0.00041 -0.00032 -0.00033 -0.00051 -0.00042 -0.00043 -0.00052 -0.00075 -0.00070 -0.00093 -0.00013 -0.00042 0.00010 -0.00019 0.00024 0.00030 0.00004 0.00010 -0.00010 -0.00009 0.00017 0.00018 0.00013 0.00006 0.00007 0.00000 0.00002 0.00003 0.00000 0.00001 -0.00016 -0.00017 -0.00008 -0.00009 -0.00025 -0.00010 -0.00001 0.00017 0.00014 0.00055 0.00007 -0.00005 0.00001 -0.00015 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00017 0.00011 -0.00003 -0.00003 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00022 0.00009 -0.00001 -0.00030 0.00007 0.00009 -0.00030 0.00017 -0.00001 -0.00001 -0.00009 -0.00015 0.00004 0.00016 0.00006 -0.00003 0.00010 -0.00006 0.00006 -0.00018 0.00005 0.00003 -0.00004 0.00004 0.00011 0.00006 -0.00012 -0.00004 -0.00014 0.00006 0.00008 -0.00025 0.00021 0.00003 -0.00009 0.00011 -0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00005 0.00005 0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00002 -0.00089 -0.00116 -0.00103 -0.00085 -0.00112 -0.00099 -0.00118 -0.00146 -0.00133 -0.00007 -0.00012 -0.00002 -0.00012 -0.00017 -0.00007 0.00003 -0.00002 0.00007 -0.00033 -0.00034 -0.00014 -0.00015 -0.00030 -0.00031 0.00145 0.00165 0.00160 0.00168 0.00188 0.00183 0.00178 0.00197 0.00193 0.00101 0.00095 0.00090 0.00085 0.00079 0.00074 0.00098 0.00092 0.00087 -0.00152 -0.00147 -0.00155 -0.00163 -0.00158 -0.00167 -0.00168 -0.00162 -0.00171 -0.00016 -0.00049 -0.00013 -0.00046 -0.00031 -0.00054 0.00002 -0.00021 0.00031 0.00036 0.00001 0.00006 -0.00003 -0.00001 0.00020 0.00022 0.00020 0.00008 0.00015 0.00003 0.00002 0.00002 0.00000 -0.00001 -0.00021 -0.00021 -0.00010 -0.00009 3.93102 3.44785 2.38308 2.91257 2.92959 2.92168 2.94583 2.09685 2.07798 2.92773 2.07870 2.09825 2.96239 2.08693 2.08480 2.08485 2.08618 2.86670 2.67525 2.69480 2.66349 2.66078 2.06911 2.66798 2.06686 2.67190 2.06841 2.06914 1.90087 1.86695 1.84500 1.80950 2.08941 1.94241 1.83898 1.87334 1.97389 1.92733 1.97355 1.87486 1.82672 1.95962 1.87049 2.00187 1.92686 1.87473 1.85594 1.93157 1.92555 1.95337 1.92605 1.87219 1.84584 1.91737 1.94121 1.92316 1.95988 1.87681 2.08230 2.06712 2.11998 2.23384 2.00423 2.04455 2.11949 2.03189 2.12954 2.12305 2.05583 2.10428 2.08716 2.08771 2.10823 2.08940 2.09295 2.10079 2.09181 2.08639 2.10482 -1.38343 2.84537 0.78065 0.59983 -1.45455 2.76391 2.77613 0.72174 -1.34297 1.34833 -0.83379 -2.88833 -0.65923 -2.84135 1.38730 -2.92758 1.17349 -0.88105 1.29301 -2.02898 -2.83916 0.12203 -0.72782 2.23337 -0.31480 -2.43994 1.77396 1.70279 -0.42235 -2.49164 -2.47910 1.67895 -0.39034 0.46168 -1.61341 2.59393 2.61683 0.54175 -1.53410 -1.54577 2.66233 0.58649 -0.09196 1.97928 -2.21220 2.01923 -2.19271 -0.10101 -2.18040 -0.10916 1.98254 -2.27861 0.82559 1.04186 -2.13712 0.06317 3.12982 -3.04028 0.02637 3.13236 -0.01706 -0.04236 3.09141 3.07804 -0.04930 0.00785 -3.11950 0.02398 -3.12820 -3.10957 0.02144 -0.02743 3.13331 3.09974 -0.02271 0.01182 3.13407 -3.11914 0.00311 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000013 0.003403 0.000716 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.222132e-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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 12 12 13 13 14 14 15 4 11 9 5 6 9 7 16 17 8 18 19 8 20 21 22 23 10 11 12 13 14 24 15 25 15 26 27 2.0803 1.8246 1.2611 1.5412 1.5502 1.5458 1.5588 1.1096 1.0996 1.5494 1.1 1.1103 1.5676 1.1044 1.1032 1.1032 1.1039 1.5171 1.4156 1.426 1.4095 1.408 1.0949 1.4118 1.0937 1.4139 1.0946 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 5 5 6 4 4 4 7 7 16 4 4 4 8 8 18 5 5 5 8 8 20 6 6 6 7 7 22 3 3 4 9 9 11 2 2 10 10 10 14 11 11 15 12 12 15 13 13 14 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 6 9 6 9 9 7 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 4 10 10 11 12 12 10 13 13 14 24 24 15 25 25 15 26 26 14 27 27 108.9114 106.9687 105.698 103.6717 119.7152 111.3088 105.3613 107.3289 113.1127 110.4184 113.0767 107.4225 104.6687 112.2868 107.1687 114.6892 110.3975 107.4156 106.3315 110.6741 110.3228 111.9306 110.3516 107.2666 105.7616 109.8548 111.2167 110.1858 112.2995 107.5354 119.3154 118.4343 121.461 128.004 114.8215 117.1428 121.4429 116.4126 122.0153 121.6429 117.7896 120.5659 119.5856 119.6198 120.7896 119.7132 119.9173 120.3667 119.8511 119.5436 120.5961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 6 6 6 9 9 9 1 1 1 5 5 5 9 9 9 1 1 5 5 6 6 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 3 3 4 4 9 9 12 12 9 9 11 11 2 2 10 10 10 10 24 24 11 11 25 25 12 12 26 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 3 10 3 10 3 10 8 20 21 8 20 21 8 20 21 7 22 23 7 22 23 7 22 23 6 22 23 6 22 23 6 22 23 11 12 11 12 2 13 2 13 14 24 14 24 15 25 15 25 15 26 15 26 14 27 14 27 13 27 13 -79.214 163.094 44.787 34.4164 -83.2756 158.4175 159.1282 41.4362 -76.8707 77.2578 -47.7658 -165.4875 -37.764 -162.7876 79.4907 -167.7395 67.2369 -50.4848 74.103 -116.2325 -162.6642 7.0003 -41.6842 127.9803 -18.1202 -139.8924 101.5485 97.466 -24.3062 -142.8654 -142.144 96.0838 -22.4754 26.3943 -92.4957 148.5697 149.8847 30.9948 -87.9399 -88.6221 152.4879 33.5533 -5.1818 113.4886 -126.6609 115.7868 -125.5428 -5.6922 -124.8317 -6.1613 113.6892 -130.5455 47.3307 59.7018 -122.422 3.6373 179.3566 -174.1965 1.5228 179.4531 -0.9982 -2.4274 177.1212 176.3606 -2.8241 0.438 -178.7467 1.3623 -179.2373 -178.1739 1.2264 -1.5726 179.5243 177.6024 -1.3007 0.6896 179.581 -178.708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 275.48479999999984 AuxInfo=1/0/N:14,15,7,8,12,13,5,6,10,11,9,4,1,2,3/E:(3,4)(7,8)/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,15.1/rA:27BrClO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6s7;s3s4;s9;s2s10;s10;s11;s12;s13s14;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.643694 0.000000 3.040630 3.598719 0.000000 1.945172 3.687679 2.339178 0.000000 2.868741 3.852634 3.639348 1.519761 0.000000 2.868173 5.181706 2.973612 1.520382 2.396436 0.000000 3.424465 5.272263 4.718410 2.412732 1.525735 2.451271 0.000000 3.469311 5.969110 4.416618 2.424200 2.443397 1.528122 1.527841 0.000000 2.744621 3.076663 1.226725 1.493260 2.508392 2.510001 3.745259 3.745653 0.000000 3.859855 2.728339 2.385305 2.524516 2.750434 3.593977 4.199212 4.574834 1.465111 0.000000 4.214598 1.727031 3.283550 3.380717 3.343107 4.706118 4.867248 5.535156 2.494404 1.390963 0.000000 5.001484 4.018844 3.229575 3.333491 3.323632 3.961366 4.562509 4.845637 2.446361 1.391522 2.415930 0.000000 5.553143 2.688816 4.547235 4.613706 4.278156 5.851557 5.743335 6.556430 3.765406 2.409542 1.394929 2.789623 0.000000 6.171642 4.516503 4.508376 4.579193 4.262969 5.271152 5.487459 5.985693 3.733737 2.409914 2.789824 1.394812 2.416002 0.000000 6.403180 3.992231 5.044761 5.104544 4.669152 6.087672 6.016394 6.751462 4.247110 2.782551 2.416100 2.415922 1.394895 1.394904 0.000000 3.850526 4.157402 3.898006 2.200516 1.094113 2.833209 2.100151 2.933700 2.708372 2.480946 3.191142 2.616210 3.861353 3.401680 3.950212 0.000000 2.927375 3.301563 4.114103 2.209855 1.095563 3.371282 2.171875 3.354349 2.986568 2.993145 3.102316 3.783934 3.958511 4.512645 4.586896 1.765188 0.000000 2.908538 5.667513 3.034358 2.205522 3.363460 1.095528 3.337205 2.181359 2.996508 4.301627 5.392975 4.761603 6.629388 6.126717 6.940849 3.898706 4.230948 0.000000 3.814164 5.554884 3.050063 2.164293 2.845201 1.097995 3.027693 2.151212 2.625075 3.469846 4.758062 3.461366 5.766446 4.753232 5.764484 2.864751 3.902906 1.760043 0.000000 4.497041 5.945666 5.541264 3.326776 2.181874 3.249603 1.095015 2.185008 4.496039 4.687205 5.336353 4.785977 5.996379 5.512305 6.075442 2.270723 2.728535 4.197660 3.551564 0.000000 3.320322 5.434087 5.278980 2.950937 2.165961 3.154982 1.096371 2.160399 4.364699 4.889596 5.351054 5.447815 6.260838 6.343734 6.708402 2.963401 2.354749 3.834172 3.934584 1.762634 0.000000 3.471806 6.482857 4.947332 3.029655 3.214124 2.172330 2.163601 1.096050 4.429426 5.418821 6.296253 5.835832 7.398127 7.010403 7.712582 3.896294 3.944196 2.349097 2.985900 2.875936 2.274536 0.000000 4.537575 6.837237 5.087773 3.296136 3.177545 2.173956 2.181423 1.095116 4.435991 5.129653 6.194756 5.115091 7.097446 6.177564 7.089964 3.347383 4.150948 2.773857 2.304691 2.336518 2.924625 1.763741 0.000000 5.204381 4.889693 3.275304 3.382551 3.534604 3.572288 4.512328 4.492026 2.658694 2.161695 3.405425 1.086908 3.876475 2.147433 3.396276 2.819251 4.250882 4.324411 2.822320 4.699588 5.502478 5.506938 4.584126 0.000000 6.122702 2.839243 5.384306 5.437795 5.041761 6.766750 6.483056 7.409976 4.655138 3.401416 2.164713 3.876616 1.087095 3.394865 2.145083 4.722772 4.526756 7.522651 6.769776 6.731593 6.872938 8.194137 8.006555 4.963410 0.000000 7.086013 5.602514 5.315121 5.375155 5.010584 5.847161 6.068080 6.485265 4.599484 3.394831 3.875877 2.154111 3.400177 1.086054 2.154073 4.039940 5.362282 6.710952 5.175422 5.944564 6.997970 7.553455 6.502998 2.470157 4.289144 0.000000 7.442467 4.843090 6.112597 6.159556 5.617689 7.119258 6.902397 7.707465 5.333106 3.868608 3.400396 3.400031 2.154285 2.153972 1.086057 4.846963 5.473209 7.997332 6.760205 6.851487 7.578699 8.685655 7.988568 4.291134 2.466524 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0.00929 -0.00190 0.00578 0.00397 -0.00139 0.00408 -0.01044 0.00047 0.00043 -0.00520 0.02061 0.03242 0.05399 0.07721 -0.01831 -0.05500 -0.00923 0.02371 0.03436 -0.05230 0.02790 0.03831 0.14612 -0.05813 -0.04142 -0.03277 0.00032 0.01629 0.00215 -0.00484 0.04873 0.02560 -0.00835 0.01397 0.00074 0.01398 0.02472 -0.00450 0.02333 0.01484 -0.01694 -0.16966 -0.05494 0.09166 -0.02988 -0.17968 0.13011 0.26874 0.27929 -0.77874 0.00928 -0.54772 -0.17000 -0.22394 0.21685 -0.15923 -0.03869 -0.25047 -0.08166 -1.00734 -0.16206 -0.38203 0.11625 -0.33114 0.33952 0.30413 0.25506 0.06140 -0.23481 -0.27149 -0.24776 -0.34126 -0.25300 0.76357 0.07168 0.25128 -0.33486 -0.75532 2.27006 -0.76631 -0.70676 -0.48857 -0.81400 0.09793 -0.09035 -0.41184 1.11852 -0.31056 -0.06694 0.44044 0.08449 0.33507 -0.30810 -0.03674 0.53200 0.10488 0.67519 0.52897 -0.44459 -0.25874 -0.71499 0.87038 1.07273 0.58423 1.52730 -2.20753 2.01873 0.33775 0.72857 -0.77408 0.09753 0.56105 -0.95462 -0.14283 0.20252 0.18587 -0.10220 0.36538 -0.65965 -0.61831 0.79309 -0.02421 -0.12951 0.61136 0.23945 -0.52542 -0.73469 0.59897 -0.30813 -0.18869 -0.14189 -2.65734 0.70528 0.58720 1.02466 0.59190 2.40706 -1.62658 0.03826 -0.81239 2.38481 -0.06189 -0.14422 -0.00320 -0.06304 -0.05387 -0.09186 -0.12182 -0.08986 0.08270 0.06684 -0.02692 -0.10169 0.01364 -0.01995 -0.02063 0.04630 0.03173 -0.03208 -0.02404 -0.00640 -0.02919 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.21346 0.77247 1.29576 1.02143 1.34152 0.46678 0.23420 0.49293 0.03489 0.02281 0.04310 0.74382 1.22402 0.97474 1.00914 1.09207 0.92510 1.80208 1.78640 1.80016 0.22677 0.22808 0.22719 0.92129 0.72173 0.89425 0.90327 0.59614 0.88574 1.13251 0.85911 0.98073 0.85292 1.34924 0.97919 1.05225 0.39777 0.26942 0.22681 1.17445 0.81378 0.72533 0.71290 0.87683 0.79196 0.89515 0.10915 0.10171 0.08761 1.17423 0.81405 0.72347 0.63213 0.90872 0.89596 0.88877 0.11219 0.14471 0.16958 1.17427 0.81411 0.72821 0.61059 0.87931 0.89293 0.90693 0.17445 0.16872 0.11815 1.17424 0.81421 0.72373 0.60659 0.86407 0.92001 0.89890 0.10219 0.21148 0.14694 1.17425 0.81422 0.72503 0.59826 0.91205 0.91741 0.85299 0.16877 0.19334 0.07402 1.17452 0.81361 0.79296 0.33593 0.94492 0.74048 0.82181 0.02606 0.17109 0.10947 1.17423 0.81374 0.75691 0.34351 0.89591 0.90843 0.85465 -0.09403 -0.15103 -0.05536 1.17432 0.81381 0.74128 0.70790 0.92923 0.80969 0.87288 0.14821 0.01997 0.18776 1.17433 0.81397 0.75231 0.52797 0.90464 0.89080 0.84352 0.13823 0.11259 0.22607 1.17435 0.81402 0.75323 0.50992 0.88570 0.90243 0.84425 0.07183 0.06966 0.20125 1.17437 0.81411 0.75521 0.51168 0.88695 0.91335 0.82771 0.03326 0.17480 0.14790 1.17438 0.81412 0.75677 0.52262 0.90986 0.88884 0.82562 0.15621 0.04023 0.13383 0.51697 0.23932 0.51547 0.20456 0.51316 0.20195 0.51706 0.25683 0.52017 0.25923 0.51935 0.23297 0.51918 0.23142 0.51962 0.26238 0.51874 0.22685 0.51530 0.22394 0.51922 0.23815 0.51867 0.23940 -1.3091 -4.8325 1.6590 5.2744 -94.9203 -104.6577 -108.2865 -0.9078 -2.6380 6.1395 7.7012 -2.0362 -5.6650 -0.9078 -2.6380 6.1395 -83.7641 -98.3589 -27.9588 -25.5346 -46.5990 -0.9617 -18.8147 -39.6510 -12.0000 -1.0084 -2845.0914 -1317.1252 -689.1379 -9.4538 -75.4609 -18.1925 -42.4428 -2.9102 -47.6634 -700.3542 -604.6821 -343.7726 -12.3070 15.2064 -23.8561 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 0 275.48479999999984 AuxInfo=1/0/N:14,15,7,8,12,13,5,6,10,11,9,4,1,2,3/E:(3,4)(7,8)/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,15.1/rA:27BrClO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6s7;s3s4;s9;s2s10;s10;s11;s12;s13s14;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.671667 0.000000 3.383101 4.316566 0.000000 2.080340 3.566872 2.426664 0.000000 2.963326 3.478314 3.791964 1.541174 0.000000 2.934846 5.115383 2.890864 1.550197 2.430578 0.000000 3.454521 4.873328 4.815112 2.465360 1.558831 2.485453 0.000000 3.375067 5.703265 4.385653 2.453584 2.502333 1.549367 1.567620 0.000000 2.908174 3.322340 1.261078 1.545797 2.669552 2.556207 3.902983 3.848451 0.000000 4.048381 2.833343 2.390347 2.671877 3.106010 3.804726 4.587586 4.921798 1.517082 0.000000 4.394098 1.824577 3.607962 3.421980 3.426115 4.801568 4.984014 5.667308 2.636321 1.415627 0.000000 5.314299 4.131869 2.887397 3.712799 4.113891 4.462874 5.472348 5.669710 2.480227 1.426046 2.424779 0.000000 5.790212 2.757469 4.777180 4.749010 4.551232 6.047897 6.075534 6.872909 3.912217 2.471073 1.409473 2.814591 0.000000 6.519546 4.632004 4.256083 4.958094 5.082853 5.772698 6.473631 6.864761 3.805598 2.474448 2.811692 1.408016 2.445331 0.000000 6.719876 4.086295 5.039766 5.382255 5.263240 6.454905 6.734574 7.393295 4.367773 2.857159 2.438198 2.440333 1.411825 1.413922 0.000000 3.932711 3.774659 3.914518 2.150640 1.109633 2.833070 2.206389 3.073714 2.784022 2.812713 3.210060 3.515697 4.109494 4.341029 4.590849 0.000000 3.012927 2.731050 4.318860 2.216948 1.099618 3.405409 2.232231 3.405546 3.116216 3.269289 3.123279 4.451679 4.192997 5.256382 5.145086 1.780765 0.000000 2.983401 5.656207 2.771823 2.215060 3.409822 1.099999 3.436736 2.243724 2.893433 4.328320 5.406714 4.944618 6.700911 6.325730 7.090376 3.876242 4.280508 0.000000 3.917578 5.512987 2.948426 2.156885 2.795712 1.110344 2.977177 2.198312 2.684635 3.680924 4.829579 3.991070 5.924203 5.247944 6.094034 2.752560 3.856266 1.781567 0.000000 4.544655 5.527822 5.572540 3.343699 2.205697 3.219695 1.104351 2.229388 4.630651 5.099356 5.459869 5.801263 6.376092 6.658980 6.913078 2.376279 2.824119 4.230763 3.396761 0.000000 3.395457 4.965025 5.481577 3.068902 2.200377 3.268393 1.103236 2.208506 4.560044 5.257646 5.450580 6.297525 6.561059 7.274802 7.387302 3.048262 2.406379 4.055095 3.955441 1.777635 0.000000 3.167854 6.059850 4.825081 2.971202 3.200141 2.186047 2.206388 1.103247 4.404132 5.613801 6.292147 6.486474 7.575221 7.730105 8.210053 3.980235 3.902527 2.445174 3.068623 2.988013 2.334648 0.000000 4.459661 6.669635 5.070590 3.379974 3.314441 2.203913 2.233711 1.103949 4.627795 5.629247 6.460641 6.171910 7.579757 7.321535 7.954463 3.617807 4.279387 2.790013 2.411090 2.401119 2.929150 1.780385 0.000000 5.504847 4.993058 2.615633 3.823311 4.448568 4.209056 5.623677 5.533471 2.605654 2.165272 3.410437 1.094923 3.908997 2.179296 3.437557 3.872374 5.000635 4.550324 3.578279 5.950458 6.534972 6.356937 5.913472 0.000000 6.299751 2.845612 5.707778 5.494415 5.148616 6.878146 6.632012 7.577548 4.801091 3.452485 2.169491 3.907847 1.093731 3.441980 2.184116 4.798420 4.584424 7.552600 6.844900 6.915430 6.979007 8.221875 8.327820 5.001868 0.000000 7.466459 5.725945 4.928930 5.816301 5.966249 6.445285 7.268107 7.563407 4.651936 3.460979 3.906192 2.172060 3.439817 1.094552 2.182190 5.143415 6.234862 6.957351 5.780016 7.368411 8.138584 8.475116 7.903457 2.510812 4.352274 0.000000 7.775875 4.927887 6.107293 6.453077 6.237276 7.510851 7.677512 8.403961 5.462336 3.952049 3.428509 3.437010 2.171779 2.184956 1.094938 5.515096 6.064845 8.167059 7.107882 7.772515 8.315206 9.243963 8.926933 4.350307 2.511715 2.524560 0.000000 0.6750176 0.2937435 0.2608753 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= 181 181 181 181 182 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6903 NPrTT= 34005 LenC2= 6433 LenP2D= 21420. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 183 RedAO= T EigKep= 8.04D-04 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 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= 181 181 181 181 181 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1011.97172310871 -1011.96753615422 0.004186954493 -1012.19478297568 -0.227246821463 -1012.21675790087 -0.021974925186 -1012.28832881154 -0.071570910670 -1012.29053025645 -0.002201444909 -1012.29084294919 -0.000312692741 -1012.29089839033 -0.000055441144 -1012.29090406794 -0.000005677604 -1012.29090430985 -0.000000241916 -1012.29090434358 -0.000000033730 -1012.29090434631 -0.000000002731 -1012.29090434661 -0.000000000300 -1012.29090434668 -0.000000000062 -1012.29090434667 0.000000000009 -1012.29090435 15 1.000550086081e+03 -4.524756832461e+03 1.436062551556e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=144969793. IVT= 121267 IEndB= 121267 NGot= 402653184 MDV= 260798052 LenX= 260798052 LenY= 260764122 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= 16836 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -5.15055424e-01 -1.90125665e+00 6.52714215e-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 35 17 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 0.020660282 0.026271105 0.013421352 0.011217705 0.037382106 0.013843041 -0.007873835 0.022220379 -0.045805662 -0.013136613 -0.024411096 0.008060179 0.007349660 -0.007905506 0.021309080 0.013026342 -0.004217993 -0.012182030 0.008787034 -0.001481450 0.016955921 0.014214534 -0.005943669 -0.001419147 0.009961493 0.004125220 0.009682085 -0.002741289 0.002905000 -0.007071830 -0.016294726 -0.023530322 -0.004830621 -0.005972109 -0.011604031 -0.005330308 -0.010245400 0.003026019 0.007705817 -0.002820014 -0.012175940 -0.005310647 -0.008014613 -0.003915145 0.002880959 -0.008882833 0.001771558 -0.008679388 -0.004884697 0.004198396 0.000504966 -0.002147097 0.004832908 -0.003759331 -0.006963984 -0.001815231 -0.004246963 -0.001493527 -0.004685413 0.003762692 0.002496452 0.001761639 0.004500510 0.004970981 0.001479038 -0.000410733 0.002631728 -0.005129863 -0.002593556 0.004541153 -0.000892534 -0.004183548 -0.001261730 0.004766120 0.003182642 -0.001717059 -0.005505219 -0.002313313 -0.005407837 -0.001526077 0.002327834 0.045805662 0.011314863 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1012.31930182903 -1012.31938920705 -0.000087378025 -1012.31938780091 0.000001406142 -1012.31938955045 -0.000001749546 -1012.31938965391 -0.000000103454 -1012.31938967223 -0.000000018323 -1012.31938967364 -0.000000001407 -1012.31938967368 -0.000000000039 -1012.31938967367 0.000000000007 -1012.31938967 9 9.993170112680e+02 -4.461107693213e+03 1.405048116720e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=144969793. IVT= 121267 IEndB= 121267 NGot= 402653184 MDV= 260798052 LenX= 260798052 LenY= 260764122 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= 16836 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 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 -100.716182 -18.776227 -10.015395 -9.989031 -9.977742 -9.951096 -9.937855 -9.937541 -9.937119 -9.932274 -9.909995 -9.909749 -9.899923 -9.898531 -9.195284 -7.021100 -7.007476 -7.006720 -0.974141 -0.828374 -0.789845 -0.776726 -0.719714 -0.713532 -0.687917 -0.657853 -0.655542 -0.597668 -0.570211 -0.548599 -0.520103 -0.501709 -0.470926 -0.454791 -0.441805 -0.437079 -0.416512 -0.402160 -0.397168 -0.389597 -0.382379 -0.365898 -0.356322 -0.346456 -0.337172 -0.333166 -0.320448 -0.311235 -0.306330 -0.300751 -0.295312 -0.286165 -0.279368 -0.257432 -0.239906 -0.238056 -0.233394 -0.219370 -0.118091 -0.066239 -0.061175 -0.039082 -0.022948 0.044835 0.055842 0.057193 0.069711 0.081545 0.097407 0.098426 0.101043 0.116123 0.121078 0.124618 0.127052 0.133509 0.143273 0.146260 0.159905 0.177394 0.185444 0.206785 0.212711 0.219747 0.228330 0.234288 0.242528 0.248982 0.252868 0.258429 0.262256 0.270543 0.279070 0.285580 0.293612 0.301548 0.312022 0.319305 0.329835 0.336861 0.344852 0.347829 0.359651 0.367539 0.377843 0.382090 0.387107 0.394860 0.404956 0.412859 0.414423 0.425557 0.432848 0.443988 0.453864 0.455496 0.459824 0.472301 0.485626 0.500347 0.508951 0.528621 0.549526 0.564690 0.579243 0.581123 0.591586 0.603244 0.612193 0.636767 0.657749 0.684919 0.724323 0.728792 0.748529 0.807716 0.811854 0.832524 0.875604 0.901467 0.906835 0.923372 0.941881 0.949758 0.971481 0.987280 1.002374 1.014292 1.029100 1.056968 1.085587 1.096114 1.111258 1.133032 1.159678 1.167315 1.196730 1.209425 1.264643 1.275834 1.288286 1.446043 1.509279 1.692812 5.887854 5.912001 5.942015 7.117121 8.845811 22.275241 22.465183 22.514258 22.543904 22.554389 22.601899 22.609013 22.635923 22.648770 22.655360 22.690775 22.751786 41.541223 217.748873 137.016779 29.116224 15.955543 15.955617 15.959728 15.953488 15.954838 15.955548 15.954514 15.955610 15.956865 15.956542 15.958443 15.958167 21.398028 20.478918 20.497087 20.497707 2.616026 1.872271 1.236368 2.293544 1.644440 0.828118 1.993743 1.390007 1.409725 1.605987 1.565377 1.558641 1.347886 1.354430 1.196580 1.315872 1.187570 1.154006 1.504649 1.516736 1.856956 1.085854 1.203102 1.118978 1.529919 1.432115 1.522263 1.621950 1.410052 1.384158 1.302631 1.573530 1.220535 1.534613 1.803836 1.294036 1.301142 1.264547 0.921679 2.204987 1.785952 1.424261 1.537450 2.080001 2.261989 0.426181 0.409212 0.495811 1.706122 1.096142 1.292318 1.375957 1.265802 1.160627 1.229062 1.218121 1.134574 1.026412 1.345452 1.188534 1.368150 1.670832 1.031198 1.368396 1.218974 1.502906 1.435211 1.414212 1.609664 1.375799 1.385674 1.360248 1.124133 1.399539 1.316614 1.302987 1.719783 1.572700 1.557362 1.531098 1.402352 1.630920 1.837664 1.700976 1.583801 1.575970 1.968468 1.709389 1.473022 1.984619 1.982630 1.854414 2.095091 2.415022 2.291366 2.048297 1.803929 2.011256 2.019727 1.849143 1.772887 1.848964 2.032750 2.251225 2.689985 2.288641 1.928823 2.265772 2.173081 2.709320 1.716285 2.200806 1.927134 2.571576 2.513935 3.027935 2.672651 2.727775 2.786353 2.424273 2.873306 2.983291 2.757838 2.943805 2.928900 2.998713 2.973011 3.056522 3.010987 2.854326 3.092402 2.962664 2.622703 2.841403 2.676083 2.798238 2.785856 2.642605 2.704467 3.102729 2.812750 3.037512 2.812773 2.959833 2.889260 5.198136 16.474993 16.568720 16.462005 3.560590 34.797754 57.404685 57.418049 57.409436 57.404649 57.406269 57.405249 57.406131 57.385944 57.383222 57.387267 57.375804 57.383005 105.842135 561.977947 9.993170112680D+02 PT3752.300S 2017-06-11T13:53:41.000+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 Br Cl 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 0.060661 0.037976 -0.099954 -0.288865 -0.463809 -0.467660 -0.462355 -0.430344 0.069140 0.553034 -0.405039 -0.384425 -0.226637 -0.239335 -0.222484 0.243717 0.279964 0.284890 0.226102 0.220603 0.247682 0.249400 0.218004 0.254408 0.260763 0.242636 0.241929 0.00000 -9.95110 -9.93785 -9.93754 -9.93712 -9.93227 -9.90999 -9.90975 -9.89992 -9.89853 -9.19528 -7.02110 -7.00748 -7.00672 -0.97414 -0.82837 -0.78985 -0.77673 -0.71971 -0.71353 -0.68792 -0.65785 -0.65554 -0.59767 -0.57021 -0.54860 -0.52010 -0.50171 -0.47093 -0.45479 -0.44181 -0.43708 -0.41651 -0.40216 -0.39717 -0.38960 -0.38238 -0.36590 -0.35632 -0.34646 -0.33717 -0.33317 -0.32045 -0.31124 -0.30633 -0.30075 -0.29531 -0.28616 -0.27937 -0.25743 -0.23991 -0.23806 -0.23339 -0.21937 -0.11809 -0.06624 -0.06117 -0.03908 -0.02295 0.04484 0.05584 0.05719 0.06971 0.08154 0.09741 0.09843 0.10104 0.11612 0.12108 0.12462 0.12705 0.13351 0.14327 0.14626 0.15991 0.17739 0.18544 0.20679 0.21271 0.21975 0.22833 0.23429 0.24253 0.24898 0.25287 0.25843 0.26226 0.27054 0.27907 0.28558 0.29361 0.30155 0.31202 0.31930 0.32983 0.33686 0.34485 0.34783 0.35965 0.36754 0.37784 0.38209 0.38711 0.39486 0.40496 0.41286 0.41442 0.42556 0.43285 0.44399 0.45386 0.45550 0.45982 0.47230 0.48563 0.50035 0.50895 0.52862 0.54953 0.56469 0.57924 0.58112 0.59159 0.60324 0.61219 0.63677 0.65775 0.68492 0.72432 0.72879 0.74853 0.80772 0.81185 0.83252 0.87560 0.90147 0.90683 0.92337 0.94188 0.94976 0.97148 0.98728 1.00237 1.01429 1.02910 1.05697 1.08559 1.09611 1.11126 1.13303 1.15968 1.16732 1.19673 1.20942 1.26464 1.27583 1.28829 1.44604 1.50928 1.69281 5.88785 5.91200 5.94201 7.11712 8.84581 22.27524 22.46518 22.51426 22.54390 22.55439 22.60190 22.60901 22.63592 22.64877 22.65536 22.69078 22.75179 41.54122 217.74887 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 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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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.21546 0.76666 1.28132 0.99906 1.35711 0.49438 0.25515 0.54055 0.03405 0.02342 0.04299 0.74385 1.22400 0.97498 1.00965 1.09159 0.93254 1.80015 1.79046 1.79667 0.22720 0.22833 0.22779 0.89307 0.76601 0.84575 0.89181 0.73264 0.84356 1.13256 0.85908 0.98028 0.87567 1.35022 0.94424 1.06228 0.41596 0.32659 0.20760 1.17469 0.81376 0.72981 0.74176 0.84741 0.71486 0.89879 0.10289 0.15161 0.04275 1.17429 0.81413 0.72403 0.65306 0.89466 0.90171 0.86631 0.11187 0.19120 0.13304 1.17433 0.81415 0.72786 0.63146 0.85492 0.88605 0.90953 0.13620 0.17691 0.14713 1.17431 0.81424 0.72364 0.62906 0.83972 0.92166 0.88727 0.08821 0.19552 0.14609 1.17430 0.81424 0.72344 0.62689 0.89350 0.92804 0.83111 0.15265 0.21748 0.06721 1.17466 0.81370 0.79168 0.39971 0.91636 0.67689 0.85260 -0.00727 0.18783 0.04475 1.17434 0.81387 0.75240 0.43609 0.88637 0.85201 0.86738 -0.06630 0.01503 -0.18386 1.17449 0.81381 0.74229 0.74566 0.90411 0.78754 0.83956 0.10899 0.09782 0.10540 1.17442 0.81397 0.75653 0.56081 0.89692 0.82847 0.87448 0.08286 0.17058 0.19609 1.17438 0.81406 0.75457 0.51802 0.88141 0.84868 0.88515 0.02491 0.13908 0.18315 1.17440 0.81415 0.75497 0.52666 0.89372 0.84754 0.86922 0.05364 0.19192 0.10871 1.17443 0.81414 0.75861 0.53634 0.91656 0.82414 0.85700 0.15910 0.11630 0.06020 0.51015 0.27127 0.51131 0.21563 0.51029 0.19861 0.51056 0.27476 0.51541 0.27240 0.51532 0.24272 0.51469 0.23523 0.51498 0.27460 0.51190 0.22175 0.51080 0.22736 0.51422 0.24466 0.51415 0.24459 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 Br Cl 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 -0.010137 -0.020048 -0.154480 -0.218330 -0.464299 -0.458540 -0.419730 -0.428868 0.149086 0.452673 -0.319675 -0.355135 -0.223421 -0.234918 -0.216816 0.218571 0.273062 0.291098 0.214685 0.212192 0.241960 0.250082 0.210418 0.266353 0.261843 0.241111 0.241264 0.00000 -8.49623540e-01 -1.73732261e+00 7.00153328e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1595 -4.4158 1.7796 5.2278 -91.4794 -105.4235 -108.6376 -0.6697 0.4261 4.6498 10.3674 -3.5766 -6.7908 -0.6697 0.4261 4.6498 -105.4301 -61.4753 -26.6389 -22.8799 -45.2805 -4.1958 -26.4656 -29.1085 -19.1983 -6.2716 -3202.4837 -1051.7350 -944.9885 -40.9244 -97.1237 -90.8304 -101.6300 -36.7727 -85.9080 -727.4195 -703.6531 -320.1766 -9.4988 7.4621 -30.1187 0 -1012.3193897 8.366E-9 2.882E-5 7.7079239,-2.6591366,-5.0487873,-0.4979138,0.3167872,3.457021 C01 [X(C12H12Br1Cl1O1)] -0.8496235 -1.7373226 0.7001533 @ 0.000003556 -0.000012223 -0.000011197 0.000003336 -0.000010277 -0.000013947 0.000005392 -0.000017216 0.000003145 0.000090646 0.000047790 0.000058413 0.000007304 -0.000041040 0.000039827 0.000022992 -0.000028122 0.000000337 -0.000020852 0.000004354 0.000009487 -0.000003542 0.000034594 -0.000032001 -0.000154769 0.000012131 -0.000051561 0.000056100 -0.000049940 -0.000071103 -0.000006622 0.000027601 0.000051772 -0.000004350 0.000011884 0.000008120 -0.000000369 0.000005713 -0.000001892 -0.000007615 -0.000002472 0.000022141 0.000000367 -0.000013410 -0.000011076 0.000000699 0.000018788 0.000004174 0.000003746 0.000023125 -0.000012537 -0.000015057 -0.000002379 -0.000009284 0.000000999 -0.000003973 -0.000010175 0.000010655 0.000005789 -0.000005236 -0.000000484 0.000009230 -0.000005300 0.000007079 -0.000004802 -0.000006207 0.000001597 -0.000007519 0.000009200 -0.000004960 -0.000013479 0.000006402 0.000006723 0.000011355 0.000002669 -0.000001378 -0.000010758 0.000014395 -0.000001193 0.000005256 0.000011436 275.48479999999984 AuxInfo=1/0/N:14,15,7,8,12,13,5,6,10,11,9,4,1,2,3/E:(3,4)(7,8)/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,15.1/rA:27BrClO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6s7;s3s4;s9;s2s10;s10;s11;s12;s13s14;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000081224 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H12BrClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 275.48479999999984 0 1 AuxInfo=1/0/N:14,15,7,8,12,13,5,6,10,11,9,4,1,2,3/E:(3,4)(7,8)/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,15.1/rA:27BrClO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6s7;s3s4;s9;s2s10;s10;s11;s12;s13s14;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12325.inp" -scrdir="/scratch/" chk=000081224-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 000081224 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 79 35 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 78.9183361 34.9688527 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 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000315 0.000082 0.050332 0.019090 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.062956e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1044.4231567365 183 415 183 58 58 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 27 27 27 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 0 275.48479999999984 AuxInfo=1/0/N:14,15,7,8,12,13,5,6,10,11,9,4,1,2,3/E:(3,4)(7,8)/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,15.1/rA:27BrClO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6s7;s3s4;s9;s2s10;s10;s11;s12;s13s14;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.671667 0.000000 3.383101 4.316566 0.000000 2.080341 3.566873 2.426664 0.000000 2.963326 3.478314 3.791963 1.541174 0.000000 2.934847 5.115383 2.890864 1.550197 2.430577 0.000000 3.454521 4.873328 4.815112 2.465359 1.558831 2.485453 0.000000 3.375068 5.703265 4.385653 2.453583 2.502333 1.549367 1.567619 0.000000 2.908174 3.322340 1.261078 1.545798 2.669552 2.556206 3.902983 3.848451 0.000000 4.048382 2.833342 2.390348 2.671877 3.106010 3.804725 4.587586 4.921797 1.517082 0.000000 4.394098 1.824576 3.607962 3.421981 3.426115 4.801568 4.984015 5.667308 2.636322 1.415627 0.000000 5.314299 4.131869 2.887398 3.712799 4.113891 4.462874 5.472347 5.669710 2.480227 1.426045 2.424779 0.000000 5.790212 2.757469 4.777181 4.749011 4.551232 6.047897 6.075534 6.872909 3.912218 2.471073 1.409473 2.814591 0.000000 6.519547 4.632004 4.256083 4.958094 5.082853 5.772698 6.473631 6.864760 3.805598 2.474448 2.811693 1.408016 2.445332 0.000000 6.719876 4.086296 5.039766 5.382255 5.263240 6.454905 6.734574 7.393295 4.367773 2.857159 2.438199 2.440333 1.411825 1.413922 0.000000 3.932712 3.774659 3.914518 2.150640 1.109633 2.833070 2.206390 3.073714 2.784021 2.812712 3.210060 3.515696 4.109494 4.341028 4.590849 0.000000 3.012928 2.731050 4.318861 2.216949 1.099618 3.405409 2.232231 3.405546 3.116216 3.269289 3.123279 4.451679 4.192997 5.256382 5.145086 1.780765 0.000000 2.983402 5.656208 2.771823 2.215060 3.409822 1.100000 3.436736 2.243725 2.893433 4.328320 5.406714 4.944618 6.700911 6.325730 7.090376 3.876242 4.280508 0.000000 3.917578 5.512987 2.948426 2.156884 2.795712 1.110343 2.977177 2.198312 2.684634 3.680923 4.829579 3.991070 5.924203 5.247944 6.094034 2.752559 3.856266 1.781567 0.000000 4.544655 5.527822 5.572540 3.343698 2.205697 3.219694 1.104351 2.229387 4.630650 5.099356 5.459869 5.801262 6.376092 6.658979 6.913078 2.376279 2.824119 4.230762 3.396761 0.000000 3.395457 4.965025 5.481578 3.068902 2.200377 3.268393 1.103236 2.208507 4.560045 5.257645 5.450580 6.297525 6.561060 7.274802 7.387303 3.048262 2.406379 4.055096 3.955441 1.777635 0.000000 3.167854 6.059850 4.825081 2.971202 3.200140 2.186048 2.206388 1.103248 4.404131 5.613801 6.292147 6.486473 7.575221 7.730105 8.210053 3.980235 3.902527 2.445174 3.068623 2.988013 2.334648 0.000000 4.459662 6.669635 5.070591 3.379974 3.314441 2.203914 2.233711 1.103950 4.627795 5.629247 6.460642 6.171910 7.579757 7.321536 7.954464 3.617808 4.279388 2.790013 2.411090 2.401119 2.929151 1.780385 0.000000 5.504848 4.993059 2.615633 3.823311 4.448568 4.209056 5.623677 5.533471 2.605654 2.165273 3.410437 1.094924 3.908997 2.179296 3.437558 3.872374 5.000635 4.550324 3.578279 5.950457 6.534972 6.356936 5.913473 0.000000 6.299751 2.845613 5.707778 5.494416 5.148617 6.878146 6.632012 7.577548 4.801092 3.452485 2.169491 3.907847 1.093730 3.441980 2.184116 4.798420 4.584424 7.552600 6.844900 6.915430 6.979007 8.221875 8.327821 5.001868 0.000000 7.466459 5.725946 4.928930 5.816300 5.966249 6.445284 7.268107 7.563407 4.651936 3.460979 3.906193 2.172060 3.439818 1.094552 2.182190 5.143415 6.234862 6.957351 5.780016 7.368410 8.138584 8.475116 7.903457 2.510812 4.352274 0.000000 7.775875 4.927887 6.107294 6.453077 6.237276 7.510850 7.677512 8.403961 5.462337 3.952049 3.428509 3.437010 2.171779 2.184957 1.094938 5.515095 6.064845 8.167059 7.107882 7.772514 8.315206 9.243963 8.926933 4.350308 2.511714 2.524561 0.000000 C12H12BrClO 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 0 275.48479999999984 AuxInfo=1/0/N:14,15,7,8,12,13,5,6,10,11,9,4,1,2,3/E:(3,4)(7,8)/CRV:1.3,2.3,5.3,6.3,9.3,10.3,11.3,15.1/rA:27BrClO1CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6s7;s3s4;s9;s2s10;s10;s11;s12;s13s14;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6750175 0.2937435 0.2608753 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= 6903 NPrTT= 34005 LenC2= 6433 LenP2D= 21420. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 183 RedAO= T EigKep= 8.04D-04 NBF= 183 NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183 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= 181 181 181 181 181 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1012.02200149704 -1011.75993223932 0.262069257719 -1012.10330735549 -0.343375116170 -1012.27694891521 -0.173641559720 -1012.31175450959 -0.034805594383 -1012.31833596099 -0.006581451396 -1012.31921098304 -0.000875022058 -1012.31934625906 -0.000135276016 -1012.31936621306 -0.000019954005 -1012.31936806214 -0.000001849080 -1012.31936831662 -0.000000254479 -1012.31936833294 -0.000000016318 -1012.31936833530 -0.000000002358 -1012.31936833556 -0.000000000265 -1012.31936833559 -0.000000000027 -1012.31936833562 -0.000000000028 -1012.31936834 16 9.993168773188e+02 -4.461107458111e+03 1.405048055720e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=144970093. IVT= 121567 IEndB= 121567 NGot= 939524096 MDV= 797668664 LenX= 797668664 LenY= 797634734 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= 16836 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523639 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=144856725. 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= 16836 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 82 vectors produced by pass 0 Test12= 8.63D-15 1.19D-09 XBig12= 3.15D+02 7.65D+00. AX will form 82 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.63D-15 1.19D-09 XBig12= 5.63D+01 1.66D+00. 81 vectors produced by pass 2 Test12= 8.63D-15 1.19D-09 XBig12= 3.79D-01 7.17D-02. 81 vectors produced by pass 3 Test12= 8.63D-15 1.19D-09 XBig12= 2.39D-04 1.75D-03. 60 vectors produced by pass 4 Test12= 8.63D-15 1.19D-09 XBig12= 3.84D-08 1.98D-05. 5 vectors produced by pass 5 Test12= 8.63D-15 1.19D-09 XBig12= 3.62D-12 1.88D-07. 2 vectors produced by pass 6 Test12= 8.63D-15 1.19D-09 XBig12= 1.15D-15 3.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 392 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.546 18.359 152.265 -12.084 10.530 112.867 317.286 57.776 310.080 -43.658 41.975 207.678 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1579.700S 2017-06-11T14:00:27.000+02:00 -100.71617 -18.77623 -10.01540 -9.98903 -9.97774 -9.95109 -9.93785 -9.93754 -9.93711 -9.93227 -9.91001 -9.90976 -9.89994 -9.89855 -9.19528 -7.02109 -7.00747 -7.00671 -0.97414 -0.82837 -0.78985 -0.77672 -0.71971 -0.71354 -0.68791 -0.65786 -0.65555 -0.59767 -0.57021 -0.54860 -0.52011 -0.50171 -0.47093 -0.45479 -0.44181 -0.43708 -0.41651 -0.40216 -0.39717 -0.38960 -0.38239 -0.36590 -0.35632 -0.34646 -0.33717 -0.33316 -0.32045 -0.31124 -0.30634 -0.30075 -0.29532 -0.28616 -0.27936 -0.25743 -0.23990 -0.23805 -0.23341 -0.21937 -0.11809 -0.06624 -0.06118 -0.03908 -0.02295 0.04483 0.05582 0.05721 0.06971 0.08153 0.09739 0.09841 0.10104 0.11612 0.12106 0.12461 0.12703 0.13349 0.14326 0.14625 0.15990 0.17738 0.18543 0.20678 0.21270 0.21973 0.22833 0.23428 0.24252 0.24898 0.25286 0.25842 0.26226 0.27054 0.27906 0.28557 0.29358 0.30155 0.31201 0.31926 0.32981 0.33685 0.34485 0.34782 0.35963 0.36754 0.37783 0.38207 0.38709 0.39486 0.40496 0.41286 0.41441 0.42555 0.43284 0.44399 0.45382 0.45549 0.45982 0.47230 0.48564 0.50037 0.50895 0.52862 0.54951 0.56470 0.57926 0.58114 0.59159 0.60324 0.61222 0.63673 0.65774 0.68493 0.72435 0.72879 0.74851 0.80770 0.81185 0.83252 0.87561 0.90147 0.90683 0.92337 0.94189 0.94976 0.97148 0.98728 1.00239 1.01428 1.02909 1.05701 1.08557 1.09612 1.11126 1.13300 1.15968 1.16730 1.19673 1.20943 1.26463 1.27582 1.28826 1.44604 1.50927 1.69280 5.88788 5.91200 5.94204 7.11713 8.84582 22.27524 22.46518 22.51426 22.54391 22.55439 22.60189 22.60900 22.63592 22.64877 22.65536 22.69076 22.75179 41.54122 217.74888 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 Br Cl 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 -0.010201 -0.019996 -0.154456 -0.218215 -0.464386 -0.458641 -0.419921 -0.428924 0.149032 0.452755 -0.319680 -0.355214 -0.223474 -0.234925 -0.216818 0.218616 0.273083 0.291134 0.214751 0.212260 0.242031 0.250122 0.210438 0.266389 0.261858 0.241112 0.241269 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 Cl O C C C C C C C C C C C C -0.010201 -0.019996 -0.154456 -0.218215 0.027314 0.047245 0.034370 0.031635 0.149032 0.452755 -0.319680 -0.088825 0.038384 0.006187 0.024451 0.00000 -1.11200041e+00 -1.02524771e+00 1.39389502e+00 1.90545727e+02 1.83592597e+01 1.52264778e+02 -1.20842122e+01 1.05301407e+01 1.12866697e+02 -6.3315 0.0006 0.0010 0.0014 2.4079 10.0390 31.5103 50.5595 80.2718 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.4138 50.4829 80.1991 87.2275 125.2896 128.7270 139.8290 150.1326 192.4940 246.4248 267.6134 288.1432 308.4975 382.1152 410.0600 431.5843 474.9568 489.7069 560.6795 628.1807 635.4193 680.9756 699.5733 740.1627 755.6085 779.3123 800.7725 810.9947 873.8616 882.7223 897.3293 956.5820 959.6621 968.4006 992.0836 1016.7796 1024.0978 1031.2214 1063.3613 1095.4118 1125.2316 1137.1261 1173.5391 1175.6400 1196.9051 1202.0057 1224.6797 1236.1057 1266.9050 1280.2867 1291.5899 1310.2953 1321.9628 1366.1584 1415.3024 1450.2962 1454.1671 1460.8614 1470.5570 1487.7584 1560.1429 1572.5730 1598.4957 2972.7242 2980.9669 3013.1825 3026.9461 3064.4548 3087.4429 3103.4050 3108.3372 3141.3544 3152.5214 3165.6731 3177.6313 7.8818 8.4176 2.9270 2.5024 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