Gaussian 09 GINC-KIMIK2028 CBGUSER 000063474 EM64L-G09RevD.01 2-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 335.0864031999998 0 1 AuxInfo=1/0/N:14,9,19,20,18,15,16,13,12,21,17,11,7,10,6,8,1,2,5,4,3/E:(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,21.1/rA:33BrFO1NN2C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4s5;;s3s4s7;s6;s5s7;s4;s7;s10;s9;s11;s11;s2s12;s13s17;s15;s16;s1s19s20;s9;s9;s12;s13;s14;s14;s14;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-809.inp" -scrdir="/scratch/" chk=000063474.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000063474 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 79 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 4 4 5 5 6 7 7 7 9 9 9 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 18 19 19 20 20 21 17 8 6 8 11 6 10 9 8 10 12 14 22 23 13 15 16 17 24 18 25 26 27 28 19 29 20 30 18 31 21 32 21 33 1.89 1.3394 1.2288 1.3969 1.411 1.4372 1.2977 1.3984 1.5151 1.478 1.3949 1.4 1.5085 1.0926 1.0965 1.3997 1.3893 1.3892 1.3941 1.0863 1.3957 1.0875 1.0947 1.0915 1.0957 1.3948 1.0866 1.3948 1.0863 1.3928 1.086 1.3948 1.087 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 6 6 8 6 4 4 5 8 8 10 3 3 4 6 6 6 14 14 22 5 5 7 4 4 15 7 7 17 10 10 18 9 9 9 26 26 27 11 11 19 11 11 20 2 2 12 13 13 17 15 15 21 16 16 21 1 1 19 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 8 11 11 10 5 9 9 10 12 12 4 7 7 14 22 23 22 23 23 7 13 13 15 16 16 17 24 24 18 25 25 26 27 28 27 28 28 19 29 29 20 30 30 12 18 18 17 31 31 21 32 32 21 33 33 19 20 20 120.8435 122.1095 117.0148 118.8731 123.9647 120.2041 115.7815 118.6666 120.6368 120.6854 126.1923 118.2714 115.4702 109.8666 111.5204 108.8108 110.2578 109.475 106.8371 122.0848 118.9494 118.9548 119.5901 119.5988 120.8111 119.787 121.4122 118.8007 120.6064 120.2106 119.1826 110.2394 112.6551 110.9386 107.8625 107.7714 107.1797 119.5903 120.8871 119.5225 119.5945 121.0078 119.3922 120.0058 120.0123 119.9818 119.9846 120.0013 120.014 120.0058 119.0704 120.9238 120.0 119.071 120.9287 120.0031 119.9986 119.9983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 8 8 11 11 6 6 11 11 6 6 8 8 10 10 6 6 4 4 4 5 5 5 10 10 12 12 8 8 12 12 8 8 10 10 6 6 6 22 22 22 23 23 23 5 5 7 7 4 4 16 16 4 4 15 15 7 7 24 24 10 10 25 25 11 11 29 29 11 11 30 30 2 2 12 12 15 15 32 32 16 16 33 33 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 6 6 6 6 8 8 8 8 11 11 11 11 6 6 10 10 9 9 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 21 5 9 5 9 3 7 3 7 15 16 15 16 4 9 7 13 14 22 23 14 22 23 3 4 3 4 5 13 5 13 17 24 17 24 26 27 28 26 27 28 26 27 28 18 25 18 25 19 29 19 29 20 30 20 30 2 18 2 18 17 31 17 31 21 32 21 32 21 33 21 33 13 31 13 31 1 20 1 20 1 19 1 19 -3.4877 173.8365 174.3861 -8.2897 178.8708 1.8967 0.8923 -176.0818 -87.9475 92.0482 90.0035 -90.0009 1.9303 -175.5017 1.0715 179.8514 -87.5307 35.0324 152.6292 90.0049 -147.4321 -29.8352 -176.3659 0.8615 2.4188 179.6461 -2.4106 178.8096 178.8054 0.0255 -178.8168 1.029 -0.0569 179.7889 -179.3346 60.1248 -60.0343 57.3584 -63.1821 176.6588 -59.8998 179.5597 59.4006 -178.8584 0.9124 -0.0398 179.731 179.9997 0.0191 0.0041 -179.9765 -179.999 0.858 -0.0034 -179.1464 179.9746 0.102 0.1247 -179.7479 0.0855 179.9656 -179.6876 0.1924 0.0014 -179.9872 179.9823 -0.0063 -0.0029 -179.8221 179.1541 -0.6651 -179.9889 0.1311 -0.1163 -179.9964 -179.9841 -0.0077 0.0043 179.9808 179.9848 0.0084 -0.1994 179.8241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 186 198 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 33 33 33 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= 11175 NPrTT= 57415 LenC2= 9953 LenP2D= 32471. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 235 RedAO= T EigKep= 4.36D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00413 0.00602 0.01163 0.01372 0.01464 0.01766 0.01796 0.01901 0.02051 0.02115 0.02122 0.02127 0.02152 0.02155 0.02158 0.02158 0.02163 0.02164 0.02170 0.02175 0.02179 0.02194 0.02219 0.02310 0.02792 0.04202 0.04564 0.05632 0.05721 0.05848 0.09215 0.12839 0.14161 0.15930 0.15998 0.15999 0.16000 0.16000 0.16002 0.16010 0.16026 0.16098 0.18362 0.21053 0.21982 0.22240 0.22529 0.22792 0.23576 0.23993 0.24726 0.24906 0.24996 0.24999 0.25000 0.25007 0.25252 0.25690 0.26313 0.30460 0.31352 0.34051 0.34173 0.34291 0.34627 0.34711 0.34966 0.35160 0.35163 0.35210 0.35237 0.35250 0.35286 0.35441 0.38128 0.40073 0.40107 0.41712 0.42109 0.42420 0.42932 0.45281 0.45517 0.45966 0.46278 0.46481 0.46590 0.46846 0.47323 0.48982 0.51261 0.65619 0.87722 RFO step: Lambda=-3.93112791D-07. 1 2 3 0.00192000 0.00000292 0.00000000 0.00000323 0.00000212 0.00000212 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 3.70522 2.66001 2.38644 2.68012 2.72715 2.75478 2.50391 2.65467 2.86493 2.78617 2.70559 2.68048 2.93486 2.08418 2.08360 2.69152 2.66767 2.66611 2.63627 2.06665 2.65067 2.06615 2.08664 2.08644 2.08556 2.66804 2.06880 2.66796 2.06836 2.67552 2.06694 2.66635 2.06621 2.66551 2.06607 2.13757 2.12129 2.02428 2.07507 2.14291 2.07882 2.06061 2.09016 2.08522 2.10780 2.10993 2.18442 1.98882 1.95327 1.94269 1.85767 1.91559 1.90200 1.89037 2.13180 2.07190 2.07948 2.08963 2.09012 2.10287 2.05775 2.09402 2.13142 2.10179 2.06223 2.11916 1.91933 1.94709 1.92523 1.88304 1.89214 1.89563 2.09446 2.09309 2.09558 2.09451 2.09359 2.09488 2.07734 2.05784 2.14800 2.07154 2.12428 2.08736 2.07579 2.10194 2.10542 2.07630 2.10143 2.10544 2.08045 2.08054 2.12218 -0.00858 3.08814 3.12216 -0.06431 3.14157 0.00317 0.01027 -3.12812 -1.50875 1.66867 1.62266 -1.48312 0.00763 -3.08954 -0.00184 3.13949 -1.57075 0.57999 2.63628 1.52809 -2.60436 -0.54807 -3.13594 0.00229 0.00286 3.14109 -0.00315 3.13871 3.14128 -0.00005 -3.13941 0.00181 -0.00064 3.14058 -3.06536 1.12919 -0.97927 1.05185 -1.03679 3.13794 -1.01560 -3.10424 1.07049 -3.14047 0.00006 0.00086 3.14139 -3.12959 0.00126 -0.02408 3.10677 3.12660 0.00647 0.02111 -3.09902 -3.14134 0.00055 0.00064 -3.14066 -0.00096 3.14081 -3.14145 0.00032 0.00944 -3.14041 -3.12140 0.01194 -0.00359 -3.13853 3.11653 -0.01842 -3.14105 0.00036 0.00025 -3.14152 -3.14072 0.00817 0.00915 -3.12515 3.13779 -0.01110 -0.01047 3.12383 0.00001 -0.00005 -0.00002 -0.00003 0.00010 0.00007 0.00013 0.00005 0.00006 0.00001 0.00004 0.00000 0.00001 0.00003 0.00002 0.00004 0.00001 0.00005 0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00004 0.00001 0.00001 0.00001 0.00003 0.00002 0.00001 0.00001 0.00004 0.00001 0.00003 0.00006 -0.00009 -0.00003 0.00000 0.00007 -0.00006 0.00002 -0.00003 0.00001 -0.00008 0.00010 -0.00003 0.00007 -0.00003 -0.00002 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00007 -0.00004 0.00004 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00006 -0.00002 -0.00002 -0.00008 -0.00004 -0.00006 0.00000 0.00004 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00003 0.00002 0.00001 0.00002 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 -0.00022 0.00007 -0.00020 -0.00030 0.00008 -0.00014 -0.00004 -0.00016 -0.00001 -0.00001 -0.00022 0.00007 -0.00001 -0.00002 -0.00011 0.00001 -0.00014 -0.00006 -0.00015 -0.00006 -0.00011 -0.00002 -0.00008 -0.00016 -0.00007 -0.00005 -0.00006 -0.00006 -0.00006 -0.00005 -0.00007 -0.00008 -0.00005 -0.00009 -0.00005 -0.00014 0.00019 -0.00005 0.00006 0.00005 0.00026 -0.00026 -0.00007 0.00013 -0.00006 0.00015 -0.00020 0.00010 0.00001 0.00012 0.00007 0.00005 -0.00014 -0.00012 0.00000 -0.00006 0.00006 0.00008 -0.00012 0.00004 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00009 0.00004 -0.00001 -0.00007 -0.00003 -0.00004 0.00000 0.00005 -0.00002 0.00001 0.00000 0.00002 -0.00005 0.00003 -0.00003 0.00005 -0.00003 0.00003 -0.00003 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00046 0.00116 -0.00063 0.00098 -0.00014 0.00000 0.00003 0.00017 0.00082 0.00068 0.00065 0.00051 0.00076 -0.00085 -0.00063 -0.00057 -0.00175 -0.00159 -0.00162 -0.00020 -0.00004 -0.00008 0.00026 0.00011 0.00029 0.00014 0.00019 0.00013 0.00016 0.00010 -0.00011 -0.00006 -0.00007 -0.00002 0.00096 0.00094 0.00088 0.00077 0.00074 0.00069 0.00096 0.00093 0.00088 -0.00007 -0.00012 -0.00002 -0.00007 -0.00012 -0.00003 0.00001 0.00010 0.00006 0.00016 -0.00008 0.00002 -0.00007 -0.00003 -0.00012 -0.00009 -0.00008 -0.00006 -0.00003 -0.00001 0.00003 0.00002 -0.00006 -0.00007 0.00010 0.00014 0.00000 0.00004 0.00015 0.00012 0.00011 0.00009 -0.00012 0.00000 -0.00012 0.00001 0.00006 -0.00007 0.00002 -0.00011 0.00005 -0.00007 -0.00003 -0.00027 0.00034 0.00020 0.00030 0.00019 0.00019 0.00004 0.00020 0.00000 -0.00002 0.00010 0.00014 0.00019 0.00011 0.00019 0.00013 0.00006 0.00004 0.00002 0.00012 0.00017 0.00014 0.00013 0.00006 0.00006 0.00009 0.00019 0.00011 0.00010 0.00010 0.00019 0.00009 0.00021 0.00005 -0.00027 -0.00024 0.00010 0.00000 -0.00006 0.00013 -0.00025 0.00012 -0.00034 0.00061 -0.00027 0.00015 -0.00017 -0.00013 -0.00002 0.00008 0.00009 0.00007 0.00003 -0.00010 0.00021 -0.00009 -0.00013 -0.00004 0.00006 -0.00001 0.00001 -0.00005 0.00004 -0.00004 -0.00003 -0.00003 0.00004 -0.00012 0.00018 0.00006 0.00008 -0.00013 0.00006 -0.00003 -0.00002 0.00006 -0.00005 -0.00001 0.00003 0.00003 -0.00006 0.00010 -0.00008 -0.00002 0.00009 -0.00006 -0.00004 0.00011 0.00007 -0.00017 0.00027 0.00149 0.00034 0.00155 -0.00050 -0.00053 -0.00057 -0.00060 -0.00201 -0.00155 -0.00194 -0.00149 0.00018 -0.00103 -0.00033 -0.00052 -0.00123 -0.00127 -0.00133 -0.00006 -0.00010 -0.00016 0.00035 0.00038 0.00034 0.00037 0.00004 0.00022 0.00004 0.00023 -0.00014 -0.00012 -0.00015 -0.00012 0.00325 0.00323 0.00305 0.00337 0.00335 0.00317 0.00323 0.00321 0.00303 -0.00003 0.00016 -0.00021 -0.00002 0.00038 0.00031 -0.00007 -0.00015 -0.00037 -0.00042 0.00008 0.00003 0.00000 0.00005 -0.00002 0.00002 0.00012 0.00014 -0.00008 -0.00006 0.00007 0.00011 0.00014 0.00018 -0.00007 -0.00021 -0.00003 -0.00016 0.00001 -0.00001 -0.00004 -0.00006 0.00010 -0.00007 0.00007 -0.00011 -0.00010 0.00007 0.00003 0.00021 -0.00017 0.00000 -0.00024 -0.00058 0.00042 0.00006 0.00026 0.00002 0.00018 0.00003 -0.00002 0.00007 -0.00004 0.00008 0.00003 0.00020 -0.00003 0.00013 -0.00002 0.00000 -0.00007 0.00000 0.00003 0.00001 0.00007 0.00008 0.00001 -0.00001 0.00003 0.00014 0.00004 0.00001 0.00004 0.00010 0.00003 0.00008 0.00024 -0.00032 -0.00018 0.00016 0.00027 -0.00032 0.00006 -0.00012 0.00006 -0.00021 0.00039 -0.00018 0.00016 -0.00005 -0.00006 0.00003 -0.00006 -0.00003 0.00007 -0.00002 -0.00004 0.00029 -0.00021 -0.00009 -0.00004 0.00006 -0.00003 -0.00001 -0.00006 0.00007 -0.00006 0.00006 0.00001 0.00003 -0.00019 0.00015 0.00001 0.00007 -0.00009 0.00004 -0.00002 -0.00002 0.00008 -0.00010 0.00002 0.00001 0.00008 -0.00009 0.00013 -0.00012 -0.00002 0.00009 -0.00008 -0.00002 0.00012 0.00007 -0.00019 -0.00018 0.00265 -0.00030 0.00253 -0.00064 -0.00053 -0.00054 -0.00043 -0.00119 -0.00087 -0.00129 -0.00098 0.00094 -0.00188 -0.00096 -0.00109 -0.00298 -0.00285 -0.00295 -0.00027 -0.00015 -0.00025 0.00060 0.00048 0.00063 0.00052 0.00023 0.00036 0.00020 0.00032 -0.00025 -0.00017 -0.00022 -0.00014 0.00421 0.00417 0.00393 0.00413 0.00409 0.00386 0.00419 0.00415 0.00391 -0.00011 0.00004 -0.00023 -0.00008 0.00026 0.00028 -0.00006 -0.00005 -0.00031 -0.00026 0.00000 0.00005 -0.00006 0.00002 -0.00014 -0.00006 0.00003 0.00008 -0.00012 -0.00007 0.00010 0.00013 0.00008 0.00011 0.00003 -0.00006 -0.00003 -0.00012 0.00015 0.00011 0.00007 0.00003 -0.00002 -0.00007 -0.00005 -0.00010 -0.00004 0.00001 0.00005 0.00010 3.70505 2.66000 2.38620 2.67954 2.72757 2.75484 2.50416 2.65470 2.86511 2.78620 2.70557 2.68055 2.93482 2.08425 2.08363 2.69172 2.66764 2.66623 2.63624 2.06665 2.65060 2.06615 2.08667 2.08646 2.08563 2.66813 2.06880 2.66795 2.06839 2.67566 2.06698 2.66636 2.06626 2.66561 2.06610 2.13764 2.12153 2.02396 2.07488 2.14307 2.07909 2.06029 2.09023 2.08510 2.10786 2.10972 2.18482 1.98864 1.95344 1.94264 1.85761 1.91562 1.90194 1.89034 2.13187 2.07188 2.07944 2.08993 2.08992 2.10277 2.05772 2.09408 2.13139 2.10179 2.06217 2.11923 1.91927 1.94715 1.92524 1.88307 1.89195 1.89578 2.09447 2.09317 2.09550 2.09455 2.09357 2.09486 2.07743 2.05774 2.14802 2.07155 2.12436 2.08727 2.07593 2.10182 2.10541 2.07640 2.10135 2.10542 2.08057 2.08060 2.12199 -0.00876 3.09079 3.12186 -0.06178 3.14093 0.00264 0.00973 -3.12855 -1.50994 1.66779 1.62136 -1.48409 0.00856 -3.09141 -0.00280 3.13840 -1.57372 0.57713 2.63333 1.52782 -2.60451 -0.54831 -3.13534 0.00277 0.00349 -3.14158 -0.00292 3.13907 3.14147 0.00028 -3.13966 0.00163 -0.00086 3.14043 -3.06115 1.13335 -0.97533 1.05598 -1.03270 -3.14139 -1.01141 -3.10010 1.07440 -3.14058 0.00010 0.00064 3.14131 -3.12933 0.00154 -0.02414 3.10672 3.12629 0.00622 0.02111 -3.09897 -3.14140 0.00056 0.00050 -3.14072 -0.00093 3.14089 -3.14157 0.00025 0.00954 -3.14028 -3.12132 0.01205 -0.00356 -3.13859 3.11650 -0.01854 -3.14090 0.00047 0.00033 -3.14149 -3.14074 0.00810 0.00910 -3.12525 3.13775 -0.01109 -0.01042 3.12393 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000028 0.009818 0.001920 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.905571e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 4 4 5 5 6 7 7 7 9 9 9 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 18 19 19 20 20 21 17 8 6 8 11 6 10 9 8 10 12 14 22 23 13 15 16 17 24 18 25 26 27 28 19 29 20 30 18 31 21 32 21 33 1.9607 1.4076 1.2628 1.4183 1.4431 1.4578 1.325 1.4048 1.5161 1.4744 1.4317 1.4184 1.5531 1.1029 1.1026 1.4243 1.4117 1.4108 1.3951 1.0936 1.4027 1.0934 1.1042 1.1041 1.1036 1.4119 1.0948 1.4118 1.0945 1.4158 1.0938 1.411 1.0934 1.4105 1.0933 -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 = 0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 6 6 8 6 4 4 5 8 8 10 3 3 4 6 6 6 14 14 22 5 5 7 4 4 15 7 7 17 10 10 18 9 9 9 26 26 27 11 11 19 11 11 20 2 2 12 13 13 17 15 15 21 16 16 21 1 1 19 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 8 11 11 10 5 9 9 10 12 12 4 7 7 14 22 23 22 23 23 7 13 13 15 16 16 17 24 24 18 25 25 26 27 28 27 28 28 19 29 29 20 30 30 12 18 18 17 31 31 21 32 32 21 33 33 19 20 20 122.4737 121.5407 115.9829 118.8926 122.7798 119.1078 118.0644 119.7576 119.4742 120.768 120.8903 125.1582 113.9511 111.9144 111.3082 106.4367 109.7551 108.9765 108.3101 122.1434 118.7113 119.1454 119.7273 119.7552 120.4853 117.9006 119.9783 122.1211 120.4239 118.1572 121.4188 109.9698 111.5602 110.3076 107.89 108.4116 108.6116 120.0035 119.9255 120.0682 120.0067 119.9542 120.0278 119.0231 117.9055 123.0714 118.6907 121.7125 119.5968 118.9342 120.4321 120.6319 118.9634 120.4028 120.6327 119.201 119.206 121.5917 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 8 8 11 11 6 6 11 11 6 6 8 8 10 10 6 6 4 4 4 5 5 5 10 10 12 12 8 8 12 12 8 8 10 10 6 6 6 22 22 22 23 23 23 5 5 7 7 4 4 16 16 4 4 15 15 7 7 24 24 10 10 25 25 11 11 29 29 11 11 30 30 2 2 12 12 15 15 32 32 16 16 33 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 6 6 6 6 8 8 8 8 11 11 11 11 6 6 10 10 9 9 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 5 9 5 9 3 7 3 7 15 16 15 16 4 9 7 13 14 22 23 14 22 23 3 4 3 4 5 13 5 13 17 24 17 24 26 27 28 26 27 28 26 27 28 18 25 18 25 19 29 19 29 20 30 20 30 2 18 2 18 17 31 17 31 21 32 21 32 21 33 21 33 13 31 13 31 1 20 1 20 1 19 1 -0.4915 176.9374 178.8864 -3.6847 179.9984 0.1818 0.5882 -179.2283 -86.4448 95.6076 92.9714 -84.9763 0.4369 -177.0174 -0.1051 179.8795 -89.9972 33.2308 151.0478 87.5532 -149.2189 -31.4018 -179.6762 0.1312 0.1636 -180.0289 -0.1804 179.835 179.9818 -0.0027 -179.8747 0.1035 -0.0365 179.9417 -175.632 64.6976 -56.108 60.2667 -59.4037 -180.2093 -58.1896 -177.8599 61.3345 -179.9356 0.0035 0.0495 179.9885 -179.3121 0.0724 -1.3797 178.0048 179.1412 0.371 1.2094 -177.5609 -179.9855 0.0312 0.0368 -179.9465 -0.0551 179.9553 -179.9921 0.0182 0.5408 -179.9323 -178.8428 0.6842 -0.2056 -179.8245 178.5638 -1.0552 -179.9691 0.0208 0.0144 -179.9958 -179.95 0.4679 0.524 -179.0581 179.7822 -0.6357 -0.5998 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335.0864031999998 AuxInfo=1/0/N:14,9,19,20,18,15,16,13,12,21,17,11,7,10,6,8,1,2,5,4,3/E:(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,21.1/rA:33BrFO1NN2C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4s5;;s3s4s7;s6;s5s7;s4;s7;s10;s9;s11;s11;s2s12;s13s17;s15;s16;s1s19s20;s9;s9;s12;s13;s14;s14;s14;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.607732 0.000000 6.625062 5.013196 0.000000 6.105498 6.067929 2.355577 0.000000 8.233340 5.541669 4.076681 2.379247 0.000000 6.949393 6.293191 3.597062 1.396895 1.297694 0.000000 8.311482 3.640708 2.327029 2.443175 2.444060 2.766403 0.000000 6.862601 4.868122 1.228845 1.411007 2.849365 2.441993 1.478001 0.000000 6.653073 7.765154 4.877475 2.525136 2.385337 1.515097 4.277824 3.826924 0.000000 8.855511 4.143846 3.572320 2.754446 1.398406 2.322086 1.394874 2.471464 3.690378 0.000000 4.668289 7.291066 2.804399 1.437209 3.684596 2.480152 3.757096 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1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.21298 0.79301 0.95809 1.33486 1.38069 0.17183 0.51942 0.52537 0.00975 0.01784 0.02679 1.13092 0.86136 1.02471 0.90665 1.27077 1.28344 1.39013 0.39719 0.40702 0.49241 1.13245 0.85921 0.97107 0.84729 1.31900 1.05924 1.02542 0.42176 0.21297 0.35984 1.15915 0.83090 0.81955 0.76302 0.97734 0.99252 1.14171 0.13482 0.06148 0.44263 1.15966 0.83031 0.88250 0.72783 0.94455 1.12387 0.89996 -0.13119 0.27232 0.28803 1.17442 0.81403 0.77862 0.30704 0.92919 0.84654 0.77267 0.03909 0.08037 0.19010 1.17425 0.81376 0.75189 0.44488 0.90942 0.92898 0.81375 -0.02886 -0.18500 0.21557 1.17440 0.81382 0.78676 0.20175 0.91072 0.86082 0.76737 0.12144 0.08085 0.16680 1.17419 0.81414 0.72774 0.64110 0.91799 0.88783 0.90289 0.14711 0.15822 0.10276 1.17428 0.81381 0.76359 0.35467 0.92219 0.89837 0.80301 -0.05350 0.04844 0.20581 1.17429 0.81394 0.76183 0.32841 0.80639 0.84569 0.95531 -0.14602 0.16326 -0.19379 1.17429 0.81401 0.74805 0.57580 0.90789 0.96286 0.78108 0.10157 0.20927 0.22523 1.17436 0.81398 0.75503 0.53672 0.91940 0.94720 0.76285 0.03347 0.16651 0.22149 1.17419 0.81434 0.72778 0.67483 0.93822 0.92347 0.87205 0.23527 0.20853 0.12535 1.17435 0.81398 0.75611 0.52435 0.92237 0.77506 0.93938 0.07904 0.20370 0.15998 1.17435 0.81398 0.75757 0.51680 0.92056 0.77810 0.93876 0.06056 0.22543 0.16644 1.17440 0.81397 0.78037 0.26651 0.84685 0.84691 0.84351 -0.03290 -0.04863 0.17720 1.17433 0.81409 0.75294 0.53313 0.95966 0.90571 0.77894 0.17293 0.04016 0.23971 1.17435 0.81404 0.75565 0.51296 0.91499 0.78349 0.93506 -0.02754 0.20765 0.08198 1.17435 0.81404 0.75520 0.51784 0.92048 0.77995 0.93423 0.00294 0.18697 0.07826 1.17444 0.81400 0.74695 0.67635 0.79617 0.82030 0.95491 -0.05297 0.24893 0.09012 0.51742 0.24795 0.51218 0.23141 0.50777 0.19559 0.51489 0.21765 0.51465 0.25287 0.51905 0.25006 0.51225 0.24374 0.51527 0.22072 0.51604 0.22002 0.51404 0.22427 0.51523 0.22812 0.51543 0.22774 1.4696 -3.4168 0.3706 3.7379 -130.7519 -137.6190 -122.5511 2.0340 -1.0404 2.8524 -0.4446 -7.3117 7.7562 2.0340 -1.0404 2.8524 -227.7865 -35.6927 2.0101 -59.3762 -44.3583 7.2059 -38.4562 1.4766 3.8032 4.3879 -9475.0531 -1774.8484 -439.0513 67.4386 -72.0912 -258.5505 -17.4301 6.7798 -9.3888 -1935.1604 -1598.3194 -378.9811 5.5725 5.6684 -63.6717 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335.0864031999998 AuxInfo=1/0/N:14,9,19,20,18,15,16,13,12,21,17,11,7,10,6,8,1,2,5,4,3/E:(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,21.1/rA:33BrFO1NN2C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4s5;;s3s4s7;s6;s5s7;s4;s7;s10;s9;s11;s11;s2s12;s13s17;s15;s16;s1s19s20;s9;s9;s12;s13;s14;s14;s14;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.747724 0.000000 6.574368 5.195923 0.000000 6.218846 6.131856 2.355579 0.000000 8.385921 5.615403 4.173415 2.408724 0.000000 7.075080 6.386011 3.652227 1.418256 1.325011 0.000000 8.408129 3.699918 2.431645 2.446223 2.482635 2.807222 0.000000 6.961688 4.913857 1.262847 1.443145 2.912331 2.508379 1.474380 0.000000 6.737378 7.871854 4.884913 2.530173 2.438073 1.516055 4.322264 3.878906 0.000000 8.990550 4.211124 3.695704 2.771893 1.404792 2.351128 1.431735 2.513781 3.737771 0.000000 4.761169 7.368607 2.739560 1.457765 3.735201 2.509890 3.774651 2.459893 2.920632 4.229544 0.000000 9.376363 2.415155 2.906553 3.758864 3.773246 4.224816 1.418449 2.498759 5.739665 2.477836 4.955215 0.000000 10.414614 3.697862 4.890057 4.196052 2.434015 3.640490 2.462676 3.812301 4.869869 1.424291 5.653614 2.851141 0.000000 6.920265 8.511881 5.567252 3.372078 3.269942 2.543213 5.073282 4.636371 1.553060 4.489885 3.592128 6.438150 5.523951 0.000000 4.241712 8.103885 3.432849 2.481691 4.542833 3.344870 4.619889 3.336887 3.519831 5.070573 1.411672 5.730180 6.459284 4.472718 0.000000 4.241606 8.041816 3.305120 2.481329 4.607215 3.414636 4.583204 3.269572 3.600184 5.088826 1.410842 5.665381 6.482513 3.684137 2.450324 0.000000 10.709060 1.407614 4.297154 4.855121 4.208173 5.001415 2.410414 3.762182 6.476320 2.803673 6.168968 1.395053 2.424640 7.141004 6.944478 6.900422 0.000000 11.205626 2.418962 5.140678 5.064290 3.722159 4.803714 2.832188 4.306559 6.146741 2.453462 6.493161 2.471102 1.402676 6.783127 7.287235 7.280478 1.415824 0.000000 2.921417 9.369383 4.433586 3.776445 5.882991 4.628182 5.946045 4.581007 4.535235 6.452843 2.445300 6.993236 7.853114 5.257668 1.411868 2.833586 8.260096 8.666503 0.000000 2.921130 9.313969 4.332803 3.776019 5.933707 4.679881 5.916528 4.530752 4.600039 6.467134 2.444581 6.938548 7.872218 4.604239 2.833185 1.411823 8.221727 8.660187 2.462847 0.000000 1.960719 9.899670 4.795429 4.258127 6.452243 5.153574 6.476498 5.049037 4.974866 7.029853 2.800464 7.503593 8.453938 5.294018 2.431417 2.431360 8.809621 9.258202 1.410970 1.410526 0.000000 5.840177 8.491375 4.933284 2.693760 3.307524 2.174858 4.845314 4.120700 1.102898 4.493962 2.557692 6.248118 5.718347 2.187757 2.791009 3.293053 7.123391 6.933043 3.634036 4.036426 4.158346 0.000000 7.624805 8.111434 5.683808 3.359654 2.526676 2.111898 4.769864 4.588504 1.102594 3.913925 3.903674 6.153676 4.817556 2.177472 4.310708 4.690064 6.706349 6.173021 5.342281 5.656309 5.917443 1.787783 0.000000 9.178756 2.676858 2.608077 4.131505 4.659790 4.887441 2.181341 2.711276 6.383167 3.466581 5.096323 1.093625 3.944756 7.064291 5.803189 5.704863 2.182800 3.467149 6.945948 6.861654 7.397342 6.761808 6.910361 0.000000 10.960528 4.596680 5.831309 4.800271 2.628803 3.949496 3.443874 4.677695 4.920601 2.166510 6.231613 3.944233 1.093360 5.507423 7.008780 7.058623 3.430124 2.182171 8.395740 8.437916 9.009577 5.852921 4.651416 5.037794 0.000000 7.042320 9.575972 6.563971 4.337506 4.196681 3.492308 6.136119 5.667941 2.191487 5.492689 4.355817 7.515136 6.464986 1.104203 5.031915 4.377869 8.195020 7.769804 5.626441 5.049696 5.616038 2.527751 2.502331 8.146088 6.334610 0.000000 6.223447 8.554515 5.167549 3.228188 3.767296 2.858640 5.083544 4.425042 2.211625 4.785958 3.169756 6.391834 5.932479 1.104099 4.206496 2.878296 7.236283 7.072102 4.845108 3.746131 4.632113 2.546186 3.106679 6.876418 6.084343 1.785306 0.000000 7.923806 8.127916 5.849000 3.765117 3.058841 2.772279 4.963535 4.821221 2.195385 4.197143 4.305816 6.250646 5.022237 1.103629 5.316629 4.394835 6.776430 6.280208 6.217423 5.447969 6.253891 3.102943 2.527527 6.975090 4.895990 1.790823 1.792991 0.000000 5.098626 7.845177 3.637794 2.699374 4.392089 3.369089 4.498069 3.419562 3.657047 4.868407 2.175609 5.569644 6.172110 4.892270 1.094760 3.439777 6.695153 6.983860 2.177317 3.927747 3.427447 2.982129 4.219189 5.706296 6.695355 5.449264 4.845042 5.665333 0.000000 5.097658 7.728716 3.417412 2.699544 4.512189 3.494164 4.429940 3.300302 3.798496 4.902992 2.174978 5.448524 6.216109 3.548424 3.439789 1.094527 6.612258 6.971119 3.927819 2.176651 3.426737 3.786948 4.888937 5.524128 6.789511 4.342520 2.616653 4.036555 4.339784 0.000000 12.294552 2.631167 6.209083 6.134720 4.616837 5.782246 3.925425 5.399780 7.053878 3.455963 7.572154 3.446522 2.185586 7.646886 8.353069 8.351703 2.174990 1.093775 9.739924 9.738197 10.344838 7.884123 6.978072 4.352034 2.547586 8.594167 7.995581 7.056649 8.012833 8.010220 0.000000 3.024531 10.049747 5.224699 4.659321 6.643715 5.434947 6.723586 5.409040 5.279804 7.215293 3.438864 7.725746 8.579833 6.119383 2.180075 3.926935 8.971830 9.379745 1.093393 3.452104 2.181391 4.299095 5.954887 7.653472 9.102054 6.392777 5.804179 7.106505 2.514227 5.021090 10.435994 0.000000 3.024225 9.957634 5.072305 4.658527 6.722992 5.512727 6.676966 5.333204 5.378411 7.237667 3.437812 7.637490 8.610514 5.105137 3.926438 2.179658 8.908777 9.369059 3.452099 1.093316 2.180934 4.893131 6.447614 7.517117 9.170656 5.476547 4.123635 5.885774 5.020930 2.512912 10.432789 4.353329 0.000000 0.6283017 0.0957305 0.0864734 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= 228 228 228 228 228 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11175 NPrTT= 57415 LenC2= 9921 LenP2D= 32248. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 235 RedAO= T EigKep= 4.99D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 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= 228 228 228 228 228 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -913.341411933350 -913.194321483152 0.147090450198 -913.583011973505 -0.388690490353 -913.661284119303 -0.078272145797 -913.709646589771 -0.048362470468 -913.713999097983 -0.004352508212 -913.715024043814 -0.001024945831 -913.715092347353 -0.000068303539 -913.715112235306 -0.000019887953 -913.715113922580 -0.000001687274 -913.715114032481 -0.000000109902 -913.715114047190 -0.000000014709 -913.715114049347 -0.000000002156 -913.715114049695 -0.000000000348 -913.715114049698 -0.000000000003 -913.715114050 15 9.017612049840e+02 -5.212475372605e+03 1.854013554300e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=391249436. IVT= 187111 IEndB= 187111 NGot= 939524096 MDV= 554846671 LenX= 554846671 LenY= 554791005 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= 27730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 5.78197690e-01 -1.34426761e+00 1.45803186e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.024465535 0.005958337 0.000081494 -0.034738828 0.032945709 -0.005805045 0.034101977 0.045025133 -0.009298874 0.001222580 0.004815287 -0.001932201 -0.022604362 -0.007935439 0.001547199 0.017114533 -0.018716508 0.008363807 0.011157490 0.002280813 -0.002036485 -0.039522954 -0.015900723 0.006932278 0.001269721 0.011140771 0.011847080 -0.001960182 -0.018279830 0.002217734 -0.009576759 -0.005941097 -0.001597162 -0.005430498 0.014847097 -0.003058214 -0.014982267 -0.006820770 0.002312320 0.002271609 -0.010982848 -0.014742523 -0.000279110 0.001909672 0.010775823 0.001374446 -0.000089017 -0.010455220 0.039608679 -0.023095431 0.003751673 -0.011038276 -0.013438067 0.003144545 0.004351461 0.003149488 0.013849476 0.005458601 -0.000583562 -0.013555699 -0.009383632 -0.002601506 -0.000288327 0.007229845 0.003436829 0.002707288 -0.005013746 0.000108218 0.002096362 0.005576627 0.004306397 -0.000950097 0.002089551 -0.004594275 0.000865165 0.004511970 -0.005028352 -0.001088511 0.004558443 0.005322488 -0.004303373 -0.005242067 -0.002295973 -0.001565815 -0.003980591 0.000289324 0.003799465 -0.003716747 -0.000577218 -0.003916771 -0.006182509 -0.000666710 0.000319713 0.003490287 0.001554236 0.003470601 0.003799172 0.000457527 -0.003487703 0.045025133 0.012242190 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -913.734131636466 -913.734187595320 -0.000055958854 -913.734185814908 0.000001780412 -913.734188074339 -0.000002259431 -913.734188119357 -0.000000045018 -913.734188150613 -0.000000031255 -913.734188151999 -0.000000001387 -913.734188152213 -0.000000000214 -913.734188152291 -0.000000000078 -913.734188152292 -0.000000000001 -913.734188152 10 9.004853823627e+02 -5.171119778151e+03 1.834125313416e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=391249436. IVT= 187111 IEndB= 187111 NGot= 939524096 MDV= 554846671 LenX= 554846671 LenY= 554791005 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= 27730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 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 O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.282073 -18.753160 -14.079249 -14.010629 -10.023489 -10.004019 -10.003866 -9.982848 -9.977054 -9.965050 -9.943821 -9.941851 -9.941472 -9.941364 -9.940971 -9.937178 -9.932180 -9.931014 -9.921382 -9.902935 -1.110892 -0.974453 -0.920274 -0.859552 -0.815961 -0.801028 -0.763241 -0.735425 -0.719488 -0.712926 -0.689883 -0.687794 -0.624542 -0.617674 -0.587876 -0.572312 -0.566648 -0.561938 -0.524005 -0.519246 -0.485804 -0.460207 -0.457295 -0.452494 -0.437115 -0.426035 -0.418596 -0.413097 -0.408863 -0.407016 -0.405784 -0.396295 -0.378555 -0.377312 -0.365090 -0.361818 -0.355070 -0.348940 -0.348592 -0.338773 -0.331007 -0.321672 -0.320228 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0.03098 0.00326 0.09695 -0.01135 -0.04935 0.01876 0.00570 -0.00122 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.21474 0.78452 0.94865 1.33286 1.37631 0.18905 0.53152 0.53790 0.00939 0.01911 0.02731 1.13099 0.86132 1.02624 0.91724 1.25457 1.26988 1.39130 0.41688 0.42559 0.50513 1.13252 0.85915 0.97428 0.86398 1.28767 1.05851 1.02838 0.41154 0.24258 0.37110 1.15924 0.83087 0.81981 0.79333 0.96272 0.98083 1.12888 0.15330 0.08487 0.44691 1.15971 0.83030 0.88287 0.74772 0.93337 1.11585 0.89630 -0.11191 0.27498 0.29518 1.17450 0.81405 0.78117 0.31969 0.91756 0.83497 0.76188 0.02645 0.07408 0.19224 1.17429 0.81381 0.74905 0.47009 0.90099 0.91683 0.81032 -0.03821 -0.22488 0.23261 1.17450 0.81383 0.78621 0.24364 0.90130 0.83856 0.75779 0.11138 0.07739 0.17344 1.17423 0.81416 0.72503 0.66485 0.90977 0.88461 0.89288 0.13645 0.14848 0.11928 1.17436 0.81386 0.76216 0.39999 0.91402 0.88258 0.79023 -0.05325 0.05745 0.21215 1.17435 0.81399 0.76001 0.36072 0.79485 0.83593 0.94476 -0.13613 0.16864 -0.18462 1.17432 0.81402 0.74918 0.58352 0.90366 0.96050 0.77252 0.10386 0.19428 0.22261 1.17439 0.81401 0.75507 0.54979 0.90731 0.94760 0.75633 0.03429 0.15433 0.22548 1.17425 0.81436 0.72624 0.69415 0.93066 0.91251 0.85866 0.23051 0.20309 0.13635 1.17439 0.81402 0.75608 0.53745 0.91090 0.76783 0.93400 0.06713 0.21378 0.15456 1.17439 0.81401 0.75727 0.53615 0.91122 0.76812 0.93274 0.06149 0.22963 0.15175 1.17452 0.81396 0.77941 0.33389 0.82667 0.82538 0.83627 -0.04956 -0.06683 0.19068 1.17437 0.81411 0.75373 0.54922 0.95779 0.89644 0.76907 0.16339 0.03268 0.23970 1.17439 0.81408 0.75596 0.52839 0.90780 0.77725 0.92928 -0.01024 0.21096 0.07691 1.17439 0.81408 0.75577 0.53251 0.90818 0.77471 0.93244 -0.00549 0.20043 0.08512 1.17455 0.81401 0.74962 0.67641 0.76454 0.80845 0.94639 -0.00355 0.24920 0.05064 0.51242 0.25081 0.50928 0.24228 0.50279 0.19966 0.51101 0.22167 0.51047 0.25946 0.51302 0.25551 0.50891 0.25076 0.51164 0.22907 0.51188 0.22719 0.50884 0.22852 0.51127 0.23252 0.51140 0.23215 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Br F O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.028651 -0.199144 -0.229709 -0.360758 -0.024362 0.103392 0.195107 0.121954 -0.469746 0.046441 0.467505 -0.478455 -0.318596 -0.680780 -0.330142 -0.336763 0.335605 -0.350511 -0.164773 -0.172130 -0.230240 0.236767 0.248439 0.297554 0.267314 0.230067 0.231467 0.240325 0.259284 0.260927 0.262646 0.256213 0.256451 0.00000 4.58744721e-01 -1.50338035e+00 1.47920439e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1660 -3.8212 0.3760 4.0128 -134.3716 -138.3466 -122.7599 2.8290 -0.5356 2.0857 -2.5456 -6.5205 9.0661 2.8290 -0.5356 2.0857 -235.8608 -41.4915 6.8888 -58.7267 -56.7383 10.6662 -35.9133 0.8912 4.7589 1.4647 -9829.6687 -1841.3385 -437.8398 107.3326 -24.4087 -268.4580 1.8529 34.0541 3.9480 -2008.3283 -1635.5624 -392.1607 11.2700 12.8467 -64.0018 0 -913.7341882 4.358E-9 5.187E-5 -1.892577,-4.8478534,6.7404304,2.1032621,-0.3982077,1.5506648 C01 [X(C16H12Br1F1N2O1)] 0.4587447 -1.5033804 0.1479204 @ 0.000008391 0.000002671 -0.000009927 0.000026017 -0.000037681 0.000014746 0.000062681 -0.000045862 0.000012668 -0.000035781 -0.000158852 0.000039992 -0.000096439 -0.000104590 0.000098419 0.000108013 0.000111048 -0.000275553 0.000003130 -0.000036564 0.000002460 -0.000116453 0.000209099 0.000007582 0.000028348 -0.000024057 0.000045242 0.000020805 0.000006064 0.000037879 0.000001429 -0.000011068 0.000062018 0.000051662 0.000011307 0.000003402 -0.000045983 0.000004743 -0.000016373 -0.000014778 0.000009348 -0.000003162 -0.000017397 0.000023940 -0.000015263 0.000039933 0.000002724 -0.000025944 -0.000059663 0.000065225 -0.000014894 0.000011638 -0.000034440 0.000007885 0.000003623 -0.000001335 -0.000016938 -0.000039874 0.000003203 -0.000015674 0.000054727 0.000016263 0.000020444 0.000015290 0.000040636 0.000009479 0.000009421 -0.000015419 0.000020384 -0.000001884 0.000003159 0.000005105 0.000003200 -0.000004813 0.000008331 -0.000015119 -0.000027977 0.000003778 0.000029472 -0.000019625 0.000012457 -0.000021861 -0.000003029 -0.000015598 0.000005280 0.000001649 0.000007527 -0.000013130 0.000015340 -0.000015268 -0.000018753 0.000000748 0.000009841 0.000008559 0.000000606 0.000008878 0.000005498 -0.000002460 -0.000013925 335.0864031999998 AuxInfo=1/0/N:14,9,19,20,18,15,16,13,12,21,17,11,7,10,6,8,1,2,5,4,3/E:(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,21.1/rA:33BrFO1NN2C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4s5;;s3s4s7;s6;s5s7;s4;s7;s10;s9;s11;s11;s2s12;s13s17;s15;s16;s1s19s20;s9;s9;s12;s13;s14;s14;s14;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000063474 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H12BrFN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 335.0864031999998 0 1 AuxInfo=1/0/N:14,9,19,20,18,15,16,13,12,21,17,11,7,10,6,8,1,2,5,4,3/E:(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,21.1/rA:33BrFO1NN2C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4s5;;s3s4s7;s6;s5s7;s4;s7;s10;s9;s11;s11;s2s12;s13s17;s15;s16;s1s19s20;s9;s9;s12;s13;s14;s14;s14;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16741.inp" -scrdir="/scratch/" chk=000063474-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 000063474 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 79 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000310 0.000055 0.092638 0.030045 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.804445e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1522.7748922418 235 547 235 73 73 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335.0864031999998 AuxInfo=1/0/N:14,9,19,20,18,15,16,13,12,21,17,11,7,10,6,8,1,2,5,4,3/E:(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,21.1/rA:33BrFO1NN2C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4s5;;s3s4s7;s6;s5s7;s4;s7;s10;s9;s11;s11;s2s12;s13s17;s15;s16;s1s19s20;s9;s9;s12;s13;s14;s14;s14;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.747724 0.000000 6.574369 5.195923 0.000000 6.218846 6.131856 2.355579 0.000000 8.385921 5.615403 4.173415 2.408723 0.000000 7.075080 6.386011 3.652227 1.418256 1.325011 0.000000 8.408129 3.699918 2.431645 2.446222 2.482634 2.807222 0.000000 6.961688 4.913857 1.262848 1.443144 2.912330 2.508379 1.474380 0.000000 6.737378 7.871854 4.884913 2.530173 2.438074 1.516056 4.322264 3.878906 0.000000 8.990550 4.211125 3.695705 2.771893 1.404791 2.351127 1.431735 2.513781 3.737771 0.000000 4.761169 7.368607 2.739560 1.457765 3.735202 2.509890 3.774651 2.459893 2.920632 4.229544 0.000000 9.376363 2.415156 2.906553 3.758863 3.773246 4.224816 1.418449 2.498759 5.739665 2.477836 4.955215 0.000000 10.414615 3.697862 4.890058 4.196052 2.434015 3.640490 2.462676 3.812302 4.869869 1.424292 5.653614 2.851141 0.000000 6.920265 8.511881 5.567252 3.372078 3.269942 2.543213 5.073281 4.636370 1.553059 4.489884 3.592129 6.438150 5.523951 0.000000 4.241712 8.103885 3.432849 2.481692 4.542834 3.344870 4.619889 3.336887 3.519831 5.070574 1.411672 5.730180 6.459285 4.472718 0.000000 4.241607 8.041815 3.305119 2.481329 4.607215 3.414635 4.583203 3.269571 3.600184 5.088825 1.410842 5.665380 6.482513 3.684137 2.450324 0.000000 10.709060 1.407614 4.297154 4.855121 4.208172 5.001415 2.410415 3.762182 6.476320 2.803673 6.168968 1.395053 2.424641 7.141004 6.944478 6.900422 0.000000 11.205626 2.418962 5.140678 5.064289 3.722159 4.803714 2.832188 4.306559 6.146742 2.453462 6.493161 2.471102 1.402676 6.783126 7.287235 7.280477 1.415824 0.000000 2.921417 9.369383 4.433586 3.776445 5.882992 4.628182 5.946045 4.581007 4.535235 6.452843 2.445300 6.993236 7.853115 5.257668 1.411867 2.833586 8.260096 8.666503 0.000000 2.921130 9.313969 4.332802 3.776019 5.933707 4.679880 5.916528 4.530751 4.600038 6.467134 2.444581 6.938547 7.872218 4.604239 2.833185 1.411823 8.221726 8.660186 2.462847 0.000000 1.960719 9.899670 4.795429 4.258128 6.452243 5.153574 6.476498 5.049037 4.974865 7.029854 2.800464 7.503593 8.453938 5.294018 2.431417 2.431360 8.809621 9.258202 1.410970 1.410526 0.000000 5.840177 8.491375 4.933284 2.693760 3.307524 2.174858 4.845314 4.120700 1.102898 4.493962 2.557693 6.248118 5.718347 2.187757 2.791009 3.293053 7.123391 6.933043 3.634037 4.036426 4.158346 0.000000 7.624805 8.111434 5.683809 3.359654 2.526676 2.111898 4.769864 4.588504 1.102595 3.913926 3.903675 6.153676 4.817556 2.177472 4.310709 4.690064 6.706350 6.173021 5.342281 5.656309 5.917443 1.787783 0.000000 9.178756 2.676858 2.608077 4.131505 4.659790 4.887441 2.181341 2.711276 6.383167 3.466581 5.096323 1.093625 3.944756 7.064290 5.803190 5.704863 2.182799 3.467148 6.945948 6.861653 7.397343 6.761808 6.910362 0.000000 10.960529 4.596681 5.831310 4.800271 2.628803 3.949497 3.443874 4.677696 4.920602 2.166510 6.231614 3.944233 1.093361 5.507423 7.008782 7.058623 3.430125 2.182171 8.395741 8.437916 9.009578 5.852921 4.651417 5.037794 0.000000 7.042320 9.575972 6.563972 4.337506 4.196682 3.492308 6.136119 5.667941 2.191487 5.492689 4.355817 7.515136 6.464986 1.104203 5.031915 4.377869 8.195020 7.769804 5.626440 5.049697 5.616037 2.527751 2.502331 8.146088 6.334611 0.000000 6.223447 8.554515 5.167550 3.228188 3.767296 2.858640 5.083544 4.425041 2.211624 4.785957 3.169756 6.391833 5.932479 1.104098 4.206496 2.878296 7.236282 7.072101 4.845107 3.746132 4.632113 2.546185 3.106679 6.876418 6.084343 1.785306 0.000000 7.923806 8.127916 5.849001 3.765117 3.058841 2.772279 4.963535 4.821221 2.195385 4.197143 4.305816 6.250646 5.022238 1.103629 5.316629 4.394835 6.776430 6.280208 6.217423 5.447969 6.253890 3.102943 2.527527 6.975090 4.895991 1.790823 1.792990 0.000000 5.098627 7.845177 3.637795 2.699374 4.392089 3.369088 4.498068 3.419562 3.657047 4.868407 2.175609 5.569643 6.172110 4.892270 1.094761 3.439777 6.695153 6.983860 2.177318 3.927748 3.427448 2.982129 4.219189 5.706296 6.695355 5.449264 4.845042 5.665333 0.000000 5.097658 7.728716 3.417413 2.699545 4.512189 3.494164 4.429940 3.300302 3.798495 4.902992 2.174978 5.448524 6.216110 3.548423 3.439788 1.094527 6.612257 6.971119 3.927819 2.176650 3.426737 3.786947 4.888937 5.524129 6.789512 4.342520 2.616653 4.036554 4.339784 0.000000 12.294553 2.631168 6.209083 6.134720 4.616838 5.782246 3.925426 5.399781 7.053878 3.455963 7.572155 3.446522 2.185586 7.646886 8.353070 8.351703 2.174991 1.093776 9.739924 9.738197 10.344838 7.884123 6.978072 4.352034 2.547586 8.594168 7.995581 7.056650 8.012833 8.010220 0.000000 3.024532 10.049747 5.224698 4.659321 6.643715 5.434947 6.723586 5.409039 5.279803 7.215293 3.438863 7.725746 8.579833 6.119383 2.180074 3.926935 8.971829 9.379745 1.093393 3.452104 2.181391 4.299095 5.954886 7.653472 9.102054 6.392777 5.804179 7.106504 2.514227 5.021089 10.435994 0.000000 3.024225 9.957634 5.072305 4.658527 6.722992 5.512727 6.676966 5.333204 5.378411 7.237667 3.437812 7.637490 8.610515 5.105137 3.926438 2.179659 8.908777 9.369059 3.452099 1.093317 2.180934 4.893132 6.447614 7.517117 9.170657 5.476547 4.123636 5.885774 5.020930 2.512912 10.432790 4.353330 0.000000 C16H12BrFN2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335.0864031999998 AuxInfo=1/0/N:14,9,19,20,18,15,16,13,12,21,17,11,7,10,6,8,1,2,5,4,3/E:(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,21.1/rA:33BrFO1NN2C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4s5;;s3s4s7;s6;s5s7;s4;s7;s10;s9;s11;s11;s2s12;s13s17;s15;s16;s1s19s20;s9;s9;s12;s13;s14;s14;s14;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6283017 0.0957305 0.0864734 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= 11175 NPrTT= 57415 LenC2= 9921 LenP2D= 32248. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 235 RedAO= T EigKep= 4.99D-04 NBF= 235 NBsUse= 235 1.00D-06 EigRej= -1.00D+00 NBFU= 235 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= 228 228 228 228 228 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -913.383148853215 -913.162351721132 0.220797132083 -913.601097721491 -0.438746000359 -913.677624548303 -0.076526826811 -913.726226480726 -0.048601932423 -913.732372777942 -0.006146297215 -913.734070447272 -0.001697669330 -913.734159207798 -0.000088760526 -913.734186420542 -0.000027212744 -913.734188850956 -0.000002430414 -913.734189003076 -0.000000152120 -913.734189035921 -0.000000032845 -913.734189040498 -0.000000004577 -913.734189041147 -0.000000000648 -913.734189041203 -0.000000000056 -913.734189041223 -0.000000000020 -913.734189041 16 9.004853195637e+02 -5.171119526431e+03 1.834125125584e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=391249820. IVT= 187495 IEndB= 187495 NGot= 939524096 MDV= 554846287 LenX= 554846287 LenY= 554790621 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= 27730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523527 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=391072430. 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= 27730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 101 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 7.07D+02 1.45D+01. AX will form 101 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.90D+02 2.78D+00. 99 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 1.05D+00 1.91D-01. 99 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 9.76D-04 3.61D-03. 88 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 2.27D-07 7.49D-05. 20 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 2.00D-11 5.35D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 3.21D-15 6.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 509 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 341.475 -0.978 174.773 2.691 -4.323 126.193 586.945 -24.722 367.401 6.841 -24.796 246.618 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3039.500S Fri Jun 2 09:49:07 2017 -24.28207 -18.75316 -14.07925 -14.01064 -10.02349 -10.00402 -10.00388 -9.98285 -9.97705 -9.96505 -9.94382 -9.94185 -9.94147 -9.94137 -9.94097 -9.93718 -9.93218 -9.93101 -9.92138 -9.90294 -1.11089 -0.97446 -0.92028 -0.85956 -0.81596 -0.80103 -0.76324 -0.73543 -0.71949 -0.71293 -0.68988 -0.68780 -0.62454 -0.61768 -0.58788 -0.57231 -0.56665 -0.56194 -0.52401 -0.51925 -0.48581 -0.46021 -0.45730 -0.45249 -0.43711 -0.42604 -0.41860 -0.41310 -0.40886 -0.40702 -0.40578 -0.39630 -0.37856 -0.37731 -0.36509 -0.36182 -0.35507 -0.34894 -0.34859 -0.33877 -0.33101 -0.32167 -0.32023 -0.31211 -0.29448 -0.26770 -0.26518 -0.25946 -0.25277 -0.24194 -0.22772 -0.22573 -0.21393 -0.09326 -0.08093 -0.07253 -0.06950 -0.05926 -0.02831 0.00840 0.03648 0.04008 0.04250 0.04880 0.06328 0.06859 0.08545 0.09239 0.10005 0.10846 0.11487 0.11636 0.12503 0.13029 0.13723 0.14286 0.14656 0.15362 0.15577 0.15765 0.16199 0.17037 0.17532 0.18722 0.19526 0.19650 0.20626 0.22596 0.23519 0.23771 0.24426 0.25220 0.25388 0.26205 0.26505 0.26884 0.27801 0.28553 0.28912 0.29843 0.30791 0.31284 0.32181 0.32395 0.32747 0.32829 0.33123 0.34331 0.34585 0.34962 0.35609 0.36058 0.36614 0.37255 0.37953 0.38328 0.39022 0.39326 0.39555 0.40247 0.40390 0.41051 0.41931 0.42207 0.42999 0.43637 0.44631 0.45124 0.46844 0.47361 0.47876 0.48933 0.50366 0.51867 0.52169 0.52567 0.53369 0.53817 0.55014 0.57681 0.58826 0.60115 0.60736 0.61563 0.62691 0.65648 0.66362 0.67984 0.68780 0.70079 0.71387 0.73956 0.74463 0.75030 0.77686 0.81765 0.83855 0.85211 0.86959 0.89042 0.89195 0.90070 0.90683 0.92263 0.93006 0.94577 0.94858 0.96331 0.98427 0.99459 1.00485 1.01970 1.03027 1.04893 1.08258 1.09920 1.11093 1.12275 1.13650 1.15111 1.16218 1.17125 1.19202 1.20475 1.23450 1.30270 1.34536 1.36942 1.41679 1.46213 1.47547 1.52008 1.72522 1.93248 7.46359 22.25197 22.32853 22.43925 22.46700 22.49275 22.54270 22.54411 22.58946 22.59329 22.60198 22.64711 22.65048 22.65969 22.68163 22.74807 22.75687 31.52476 31.55374 41.56551 52.98459 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Br F O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.028654 -0.199151 -0.229684 -0.360719 -0.024250 0.103035 0.195169 0.121877 -0.469560 0.046451 0.467629 -0.478493 -0.318617 -0.680840 -0.330146 -0.336864 0.335642 -0.350527 -0.164745 -0.172130 -0.230255 0.236731 0.248431 0.297590 0.267319 0.230069 0.231488 0.240348 0.259301 0.260938 0.262649 0.256199 0.256462 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br F O N N C C C C C C C C C C C C C C C C 0.028654 -0.199151 -0.229684 -0.360719 -0.024250 0.103035 0.195169 0.121877 0.015602 0.046451 0.467629 -0.180904 -0.051298 0.021065 -0.070846 -0.075926 0.335642 -0.087877 0.091454 0.084332 -0.230255 0.00000 3.39948164e-01 1.53487500e+00 -1.44410955e-01 3.41475424e+02 -9.78298270e-01 1.74773228e+02 2.69053178e+00 -4.32261424e+00 1.26192932e+02 -7.0317 -5.5020 -0.0004 0.0006 0.0007 4.6801 20.3415 28.5679 32.7566 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.8564 28.5399 32.7000 58.5540 77.7726 110.1564 132.0376 149.0375 164.0279 178.1009 199.4579 231.4882 238.5568 266.6223 323.3211 340.2264 358.8406 374.6209 400.1556 411.4705 413.1953 433.5162 481.7508 500.4943 539.2572 558.6399 562.1613 577.3615 623.8382 635.5568 691.8541 697.2287 704.2912 713.8966 745.7233 788.7840 791.3176 822.8212 830.5325 839.6598 845.7995 909.5530 921.6435 940.6368 956.9675 965.2528 971.4063 996.6916 1021.3284 1040.5043 1058.7343 1062.5352 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