Gaussian 09 GINC-KIMIK2028 CBGUSER 000241809 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 330.09139999999974 0 1 AuxInfo=1/0/N:17,13,15,12,20,21,6,14,10,8,5,16,11,9,7,18,19,1,4,2,3/E:(5,6)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:31BrO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s4s10;s7;s11s12;s8;s9;s1s14;s15s16;s2s4;s3s4;s18;s19s20;s6;s6;s10;s12;s13;s14;s15;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16171.inp" -scrdir="/scratch/" chk=000241809.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000241809 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 79 16 16 14 12 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 78.9183361 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 12 12 13 14 14 15 15 16 17 18 19 20 20 21 16 18 19 11 18 19 6 7 10 8 22 23 9 12 9 14 15 11 24 13 13 25 26 16 27 17 28 17 29 20 21 21 30 31 1.9152 1.1985 1.1988 1.4423 1.4531 1.4525 1.5115 1.4298 1.3819 1.5105 1.108 1.1076 1.4668 1.3871 1.4324 1.384 1.3869 1.4153 1.0917 1.4035 1.4029 1.0892 1.0933 1.4059 1.0889 1.4076 1.088 1.3918 1.0908 1.515 1.5151 1.3352 1.0808 1.0808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 18 6 6 7 5 5 5 8 8 22 5 5 9 6 6 9 7 7 8 5 5 11 4 4 10 7 7 13 11 11 12 8 8 16 9 9 17 1 1 14 15 15 16 2 2 4 3 3 4 18 18 21 19 19 20 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 18 19 19 7 10 10 8 22 23 22 23 23 9 12 12 9 14 14 8 15 15 11 24 24 10 13 13 13 25 25 12 26 26 16 27 27 17 28 28 14 17 17 16 29 29 4 20 20 4 21 21 21 30 30 20 31 31 125.2173 125.2824 109.5002 110.2464 128.4551 121.2984 102.9584 111.7769 111.8985 111.9544 111.9768 106.4128 108.3449 120.1738 131.4814 110.2402 128.8505 120.9094 108.2101 131.2039 120.586 117.8828 120.7468 121.367 119.1229 119.6817 121.1954 119.1271 121.0049 119.8679 120.3219 120.8693 118.8061 117.3446 121.4751 121.1803 118.7583 121.13 120.1117 118.3484 119.009 122.6427 119.7591 119.4114 120.8295 126.0254 128.756 105.2184 126.0925 128.6756 105.2316 110.023 119.8329 130.144 110.026 119.8352 130.1388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 18 18 19 19 11 11 19 19 11 11 18 18 7 7 7 10 10 10 6 6 10 10 6 6 7 7 5 5 22 22 23 23 5 5 12 12 5 5 9 9 6 6 14 14 6 6 9 9 7 7 8 8 5 5 24 24 4 4 10 10 7 7 25 25 8 8 27 27 9 9 28 28 1 1 14 14 2 2 4 4 3 3 4 4 18 18 30 30 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 11 11 11 11 18 18 18 18 19 19 19 19 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 12 12 12 12 9 9 9 9 14 14 14 14 15 15 15 15 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 10 13 10 13 2 20 2 20 3 21 3 21 8 22 23 8 22 23 9 12 9 12 11 24 11 24 9 14 9 14 9 14 8 15 8 15 13 25 13 25 7 15 7 15 16 27 16 27 17 28 17 28 4 13 4 13 12 26 12 26 11 26 11 26 1 17 1 17 16 29 16 29 15 29 15 29 21 30 21 30 20 31 20 31 19 31 19 31 162.9413 -17.0445 -17.0637 162.9504 0.2105 -179.941 -179.7851 0.0634 0.2764 -179.895 -179.728 0.1006 0.0836 -120.2509 120.5058 -179.889 59.7765 -59.4668 -0.0847 179.8867 179.8902 -0.1384 -179.7877 -0.447 0.2423 179.583 -0.0526 179.9439 120.1598 -59.8436 -120.4211 59.5755 0.0493 -179.9374 -179.9176 0.0957 -0.1001 179.9451 179.8637 -0.0912 0.0047 179.9931 -179.9921 -0.0038 -179.9947 0.0148 0.0015 -179.989 179.9885 -0.0015 0.0032 -179.9868 179.8983 -0.1161 0.562 -179.4525 179.8676 0.4784 -0.1179 -179.5071 0.2245 179.6262 -179.8201 -0.4184 179.9989 0.0012 -0.0105 179.9917 -0.0005 -179.9977 179.9896 -0.0077 -179.9995 -0.0023 -0.0018 179.9954 179.6129 -0.3016 -0.2299 179.8556 179.5698 -0.3525 -0.2528 179.8249 0.2992 -179.789 -179.7978 0.114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 186 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10585 NPrTT= 54741 LenC2= 9158 LenP2D= 30029. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 231 RedAO= T EigKep= 2.74D-04 NBF= 231 NBsUse= 231 1.00D-06 EigRej= -1.00D+00 NBFU= 231 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00495 0.00840 0.00898 0.01029 0.01081 0.01334 0.01508 0.01582 0.01658 0.01706 0.01747 0.01830 0.02008 0.02039 0.02058 0.02099 0.02106 0.02123 0.02133 0.02140 0.02163 0.02170 0.02179 0.02196 0.04420 0.04507 0.04897 0.07105 0.08493 0.09285 0.15356 0.15762 0.15916 0.15999 0.16000 0.16000 0.16011 0.16079 0.17702 0.21384 0.22408 0.22489 0.22713 0.23443 0.23645 0.24525 0.24561 0.24697 0.24864 0.24998 0.25016 0.25022 0.25239 0.26977 0.29716 0.29749 0.30389 0.30506 0.32806 0.32855 0.33995 0.34481 0.34731 0.34899 0.34922 0.35022 0.35080 0.35375 0.35897 0.36014 0.36198 0.37294 0.38662 0.40913 0.41713 0.42555 0.43397 0.44261 0.44421 0.45864 0.46695 0.46936 0.47965 0.50674 0.55503 0.74668 1.05532 RFO step: Lambda=-2.66476052D-08. 1 2 0.00030405 0.00000008 0.00000013 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.71635 2.36842 2.36925 2.72027 2.71371 2.71241 2.88049 2.69825 2.64870 2.88077 2.09287 2.09280 2.78367 2.66764 2.70001 2.65612 2.66840 2.68376 2.06476 2.68359 2.66437 2.06948 2.06394 2.67130 2.06744 2.67216 2.06962 2.67055 2.06646 2.84446 2.84395 2.56737 2.05961 2.05961 2.19023 2.18851 1.90445 1.92115 2.24962 2.11240 1.79333 1.95132 1.95530 1.95321 1.95282 1.86026 1.89525 2.09574 2.29219 1.92120 2.25147 2.11051 1.89384 2.28937 2.09998 2.06826 2.11507 2.09972 2.08766 2.08609 2.10944 2.08242 2.11376 2.08699 2.09799 2.08949 2.09560 2.05462 2.12195 2.10662 2.08195 2.11593 2.08530 2.07395 2.07297 2.13626 2.08305 2.10384 2.09630 2.20735 2.21869 1.85713 2.20630 2.21900 1.85787 1.90282 2.11818 2.26218 1.90251 2.11843 2.26224 2.50704 -0.63658 -0.63304 2.50653 -0.00482 3.14126 3.13547 -0.00164 -0.00382 3.14148 3.13908 0.00120 0.00334 -2.09404 2.10223 -3.13309 1.05272 -1.03420 -0.00287 3.13914 3.13403 -0.00714 -3.13308 -0.00929 0.01418 3.13797 -0.00264 3.13751 2.09344 -1.04960 -2.10324 1.03690 0.00111 -3.13898 -3.14096 0.00213 -0.00667 3.14128 3.13545 0.00021 0.00107 3.14136 -3.13921 0.00107 -3.14051 0.00115 -0.00050 3.14116 3.13924 -0.00112 -0.00071 -3.14107 3.13181 -0.00774 0.00786 -3.13169 3.13776 0.01215 -0.00588 -3.13149 0.01302 3.13857 -3.13482 -0.00927 3.14025 -0.00042 -0.00141 3.14110 -0.00019 -3.14122 3.14019 -0.00084 -3.13990 0.00113 0.00078 -3.14138 -3.13556 0.00299 0.00151 3.14006 -3.13808 0.00060 -0.00023 3.13845 -0.00078 -3.13915 -3.13900 0.00582 0.00002 0.00000 0.00000 0.00000 0.00003 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00003 0.00000 0.00002 0.00003 0.00001 0.00000 0.00003 0.00001 0.00003 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 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 0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00005 -0.00005 0.00000 0.00007 0.00007 0.00001 0.00003 0.00003 0.00002 0.00000 0.00001 0.00002 0.00004 0.00002 0.00002 0.00004 0.00004 0.00001 0.00001 0.00005 0.00001 0.00000 0.00006 0.00002 0.00004 0.00002 0.00002 0.00001 0.00008 0.00008 0.00000 0.00004 0.00004 -0.00003 -0.00003 0.00006 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-0.00002 0.00008 -0.00006 0.00002 -0.00002 0.00004 -0.00002 0.00003 -0.00004 0.00003 0.00001 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00005 -0.00003 0.00009 0.00000 -0.00009 -0.00001 0.00009 -0.00008 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00005 0.00002 0.00005 -0.00007 0.00003 0.00008 -0.00011 -0.00005 0.00008 -0.00002 -0.00001 -0.00006 0.00007 -0.00007 0.00007 0.00000 -0.00005 0.00005 0.00000 0.00001 0.00010 -0.00011 0.00001 0.00009 -0.00011 -0.00066 -0.00059 -0.00052 -0.00046 -0.00003 -0.00012 -0.00015 -0.00024 0.00037 0.00023 0.00049 0.00035 0.00003 0.00005 0.00009 0.00002 0.00004 0.00008 -0.00004 -0.00003 -0.00003 -0.00002 0.00005 0.00013 0.00005 0.00012 0.00000 -0.00001 -0.00002 -0.00003 -0.00007 -0.00008 0.00004 0.00003 0.00002 0.00001 -0.00003 -0.00004 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00004 -0.00002 -0.00004 -0.00010 -0.00009 -0.00010 -0.00002 -0.00004 0.00005 0.00006 0.00006 0.00008 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00007 0.00003 0.00001 0.00011 -0.00049 -0.00037 -0.00035 -0.00023 0.00021 0.00008 0.00009 -0.00004 3.71648 2.36840 2.36923 2.72023 2.71379 2.71247 2.88050 2.69827 2.64873 2.88081 2.09288 2.09281 2.78368 2.66768 2.70004 2.65613 2.66844 2.68382 2.06477 2.68361 2.66443 2.06949 2.06394 2.67138 2.06746 2.67222 2.06964 2.67055 2.06648 2.84453 2.84401 2.56735 2.05965 2.05965 2.19021 2.18855 1.90443 1.92113 2.24970 2.11234 1.79335 1.95131 1.95534 1.95319 1.95284 1.86021 1.89528 2.09575 2.29215 1.92120 2.25147 2.11051 1.89382 2.28941 2.09995 2.06835 2.11508 2.09962 2.08765 2.08617 2.10936 2.08242 2.11377 2.08697 2.09801 2.08951 2.09555 2.05464 2.12200 2.10654 2.08198 2.11600 2.08520 2.07390 2.07304 2.13624 2.08304 2.10377 2.09637 2.20729 2.21876 1.85713 2.20626 2.21905 1.85787 1.90283 2.11828 2.26208 1.90252 2.11852 2.26214 2.50638 -0.63717 -0.63356 2.50608 -0.00485 3.14114 3.13531 -0.00188 -0.00344 -3.14147 3.13958 0.00155 0.00337 -2.09400 2.10232 -3.13307 1.05276 -1.03412 -0.00291 3.13912 3.13400 -0.00716 -3.13302 -0.00916 0.01423 3.13809 -0.00265 3.13749 2.09342 -1.04963 -2.10332 1.03682 0.00115 -3.13895 -3.14094 0.00214 -0.00669 3.14123 3.13544 0.00019 0.00105 3.14135 -3.13923 0.00107 -3.14049 0.00115 -0.00049 3.14115 3.13924 -0.00112 -0.00072 -3.14108 3.13184 -0.00776 0.00782 -3.13179 3.13767 0.01205 -0.00590 -3.13152 0.01307 3.13863 -3.13476 -0.00920 3.14023 -0.00043 -0.00141 3.14112 -0.00018 -3.14122 3.14021 -0.00083 -3.13989 0.00115 0.00077 -3.14137 -3.13563 0.00302 0.00152 3.14017 -3.13857 0.00023 -0.00058 3.13822 -0.00057 -3.13907 -3.13890 0.00578 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000009 0.002050 0.000304 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.271675e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 12 12 13 14 14 15 15 16 17 18 19 20 20 21 16 18 19 11 18 19 6 7 10 8 22 23 9 12 9 14 15 11 24 13 13 25 26 16 27 17 28 17 29 20 21 21 30 31 1.9666 1.2533 1.2538 1.4395 1.436 1.4353 1.5243 1.4279 1.4016 1.5244 1.1075 1.1075 1.4731 1.4117 1.4288 1.4056 1.4121 1.4202 1.0926 1.4201 1.4099 1.0951 1.0922 1.4136 1.094 1.414 1.0952 1.4132 1.0935 1.5052 1.505 1.3586 1.0899 1.0899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 18 6 6 7 5 5 5 8 8 22 5 5 9 6 6 9 7 7 8 5 5 11 4 4 10 7 7 13 11 11 12 8 8 16 9 9 17 1 1 14 15 15 16 2 2 4 3 3 4 18 18 21 19 19 20 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 18 19 19 7 10 10 8 22 23 22 23 23 9 12 12 9 14 14 8 15 15 11 24 24 10 13 13 13 25 25 12 26 26 16 27 27 17 28 28 14 17 17 16 29 29 4 20 20 4 21 21 21 30 30 20 31 31 125.4908 125.3922 109.117 110.0736 128.894 121.0317 102.7502 111.8026 112.0302 111.9105 111.8881 106.5849 108.59 120.077 131.333 110.0769 128.9999 120.9231 108.5089 131.171 120.32 118.5024 121.1848 120.3049 119.6139 119.524 120.862 119.3139 121.1096 119.5754 120.206 119.7188 120.0689 117.7211 121.5786 120.7003 119.287 121.2338 119.4791 118.8288 118.7722 122.3989 119.3498 120.5411 120.1091 126.4721 127.1217 106.4057 126.4119 127.1395 106.4483 109.0234 121.3627 129.6136 109.0056 121.3771 129.617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 18 18 19 19 11 11 19 19 11 11 18 18 7 7 7 10 10 10 6 6 10 10 6 6 7 7 5 5 22 22 23 23 5 5 12 12 5 5 9 9 6 6 14 14 6 6 9 9 7 7 8 8 5 5 24 24 4 4 10 10 7 7 25 25 8 8 27 27 9 9 28 28 1 1 14 14 2 2 4 4 3 3 4 4 18 18 30 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 11 11 11 11 18 18 18 18 19 19 19 19 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 12 12 12 12 9 9 9 9 14 14 14 14 15 15 15 15 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 10 13 10 13 2 20 2 20 3 21 3 21 8 22 23 8 22 23 9 12 9 12 11 24 11 24 9 14 9 14 9 14 8 15 8 15 13 25 13 25 7 15 7 15 16 27 16 27 17 28 17 28 4 13 4 13 12 26 12 26 11 26 11 26 1 17 1 17 16 29 16 29 15 29 15 29 21 30 21 30 20 31 20 31 19 31 19 143.6426 -36.4731 -36.2704 143.6138 -0.276 179.9808 179.649 -0.0942 -0.2186 -180.0063 179.8563 0.0686 0.1913 -119.9798 120.4489 -179.5126 60.3162 -59.255 -0.1643 179.8596 179.5668 -0.4093 -179.512 -0.5322 0.8124 179.7922 -0.1515 179.7658 119.9451 -60.1376 -120.507 59.4102 0.0639 -179.8501 -179.9637 0.1223 -0.3819 179.9819 179.6483 0.0121 0.0615 179.9864 -179.8636 0.0614 -179.938 0.0659 -0.0286 179.9753 179.8651 -0.0643 -0.0404 -179.9698 179.4392 -0.4434 0.4501 -179.4325 179.7804 0.6963 -0.3369 -179.4209 0.746 179.8269 -179.6121 -0.5313 179.9231 -0.0243 -0.0808 179.9718 -0.0111 -179.9788 179.9196 -0.0481 -179.9028 0.0649 0.0446 -179.9876 -179.6544 0.171 0.0866 179.912 -179.7989 0.0342 -0.0132 179.82 -0.0449 -179.8599 -179.8513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 330.09139999999974 AuxInfo=1/0/N:17,13,15,12,20,21,6,14,10,8,5,16,11,9,7,18,19,1,4,2,3/E:(5,6)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:31BrO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s4s10;s7;s11s12;s8;s9;s1s14;s15s16;s2s4;s3s4;s18;s19s20;s6;s6;s10;s12;s13;s14;s15;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.304305 0.000000 10.427086 4.643612 0.000000 10.179272 2.365650 2.366042 0.000000 6.505582 5.285067 4.151517 3.714063 0.000000 5.475284 6.771404 4.981652 5.066341 1.511542 0.000000 6.122883 5.212394 5.241992 4.228918 1.429791 2.413475 0.000000 4.147862 7.429280 6.341321 6.067194 2.364396 1.510506 2.348689 0.000000 4.680774 6.638707 6.461022 5.671286 2.348565 2.414653 1.466751 1.432425 0.000000 7.871445 4.368905 2.849731 2.463802 1.381850 2.606191 2.450838 3.723689 3.664500 0.000000 8.774892 2.997014 2.999021 1.442303 2.396229 3.851053 2.786674 4.699179 4.231124 1.415318 0.000000 7.249178 4.167610 5.326866 3.749404 2.441688 3.724621 1.387057 3.712931 2.602009 2.844886 2.434403 0.000000 8.508469 2.858223 4.361103 2.460674 2.788606 4.284796 2.405528 4.698806 3.827965 2.455764 1.403523 1.402943 0.000000 2.863837 8.798478 7.573307 7.439521 3.727237 2.611453 3.664552 1.383968 2.450282 5.061190 6.081336 4.981125 6.051645 0.000000 4.184187 7.440977 7.777230 6.795308 3.711268 3.727894 2.598987 2.448853 1.386861 4.979291 5.359441 3.299090 4.679456 2.849028 0.000000 1.915203 9.393298 8.713372 8.308878 4.682510 3.839995 4.210364 2.383145 2.765632 6.062360 6.891189 5.341822 6.593267 1.405891 2.421373 0.000000 2.861887 8.820948 8.821221 8.055679 4.698812 4.287512 3.827057 2.792922 2.404780 6.050844 6.613376 4.683128 6.044023 2.454486 1.407558 1.391792 0.000000 11.282392 1.198470 3.529508 1.453092 4.953051 6.377112 5.197256 7.247565 6.661426 3.815729 2.570783 4.392848 2.996737 8.629846 7.638148 9.382871 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3.552043 1.253752 1.435345 4.434361 5.581902 5.223687 6.782229 6.601431 3.066007 2.554550 4.948958 3.748152 8.127902 7.835061 9.135824 9.030316 2.339334 0.000000 12.632855 2.472561 3.539789 2.355610 6.072078 7.393332 6.544216 8.442652 8.006711 4.761094 3.757221 5.861806 4.467626 9.833725 9.085100 10.706030 10.395640 1.505225 2.332888 0.000000 12.445163 3.539696 2.472884 2.355498 5.847659 7.028911 6.547409 8.219065 7.968887 4.467325 3.756590 6.090693 4.759763 9.577454 9.155441 10.563113 10.398143 2.333374 1.504951 1.358596 0.000000 5.835391 7.273584 4.978654 5.403193 2.191801 1.107497 3.180907 2.193280 3.182651 3.010727 4.316323 4.445189 4.895295 3.016018 4.450098 4.312870 4.907479 6.747315 5.620671 7.653410 7.104990 0.000000 5.829387 6.932601 5.454272 5.408746 2.194613 1.107464 3.186178 2.192977 3.186076 3.008311 4.321251 4.451782 4.904640 3.011567 4.452799 4.309795 4.907484 6.570538 5.838081 7.567006 7.209578 1.775727 0.000000 8.491631 4.773318 2.480304 2.700514 2.178158 2.935287 3.459297 4.313449 4.532592 1.092625 2.185582 3.950540 3.459129 5.570909 5.919375 6.726234 6.893564 4.016005 2.806960 4.734727 4.198278 3.056390 3.053315 0.000000 7.405408 4.744998 6.269384 4.639175 3.460560 4.607960 2.188505 4.284646 2.955143 3.953037 3.442791 1.095119 2.170565 5.419046 3.179864 5.508579 4.586124 5.119650 5.877416 6.561674 6.920764 5.316041 5.323008 5.045579 0.000000 9.526853 2.476409 4.761667 2.688196 3.909641 5.417622 3.427665 5.770308 4.783819 3.454697 2.178847 2.173450 1.092192 7.119581 5.470215 7.566737 6.877052 2.796424 4.003381 4.186954 4.722184 5.972012 5.980469 4.354417 2.497700 0.000000 3.023370 9.463943 8.000828 8.034488 4.325508 2.948677 4.541248 2.187017 3.466204 5.579210 6.750581 5.927987 6.898417 1.094040 3.957898 2.185021 3.464538 9.226016 8.511808 10.332372 9.969841 3.071863 3.064347 5.833456 6.413958 7.945146 0.000000 5.095197 7.285093 8.113626 6.909665 4.284587 4.610510 2.954711 3.464793 2.190242 5.415598 5.525018 3.181069 4.583285 3.959105 1.095197 3.431425 2.173291 7.602349 8.008213 9.037848 9.239229 5.320338 5.324086 6.406502 2.673516 5.142329 5.052988 0.000000 3.010566 9.627638 9.888499 9.027408 5.778528 5.426508 4.791695 3.918415 3.435371 7.124389 7.592897 5.481012 6.883523 3.459986 2.183310 2.177929 1.093525 9.862875 9.990538 11.265565 11.330709 5.984847 5.984851 7.943626 5.152871 7.567472 4.356240 2.508709 0.000000 13.595686 2.829689 4.581271 3.386537 7.078266 8.417467 7.474620 9.432208 8.938973 5.793521 4.738760 6.696695 5.300727 10.825312 9.962745 11.660837 11.295847 2.271835 3.404270 1.089898 2.218537 8.717474 8.558418 5.784080 7.304511 4.865627 11.345011 9.847711 12.132483 0.000000 13.241276 4.581128 2.830229 3.386359 6.685553 7.761065 7.480225 9.024350 8.870376 5.299736 4.737721 7.097369 5.791688 10.350639 10.091963 11.394408 11.300456 3.404747 2.271740 2.218567 1.089897 7.722042 7.911098 4.875781 7.945881 5.771333 10.669468 10.218271 12.254392 2.748502 0.000000 1.0374191 0.0776039 0.0732245 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= 222 222 222 222 222 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 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= 10585 NPrTT= 54741 LenC2= 9141 LenP2D= 29881. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 231 RedAO= T EigKep= 3.07D-04 NBF= 231 NBsUse= 231 1.00D-06 EigRej= -1.00D+00 NBFU= 231 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= 222 222 222 222 222 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -870.921773853088 -871.021638482863 -0.099864629775 -871.149871584809 -0.128233101947 -870.528597379203 0.621274205606 -871.225793528617 -0.697196149414 -871.276774223475 -0.050980694858 -871.277758863145 -0.000984639671 -871.277804540818 -0.000045677673 -871.277828607802 -0.000024066983 -871.277831587600 -0.000002979798 -871.277832009067 -0.000000421467 -871.277832037609 -0.000000028542 -871.277832046141 -0.000000008532 -871.277832046543 -0.000000000402 -871.277832046572 -0.000000000029 -871.277832046571 0.000000000001 -871.277832047 16 8.591521922008e+02 -4.891364236956e+03 1.727297407619e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=365451141. IVT= 181467 IEndB= 181467 NGot= 939524096 MDV= 580316424 LenX= 580316424 LenY= 580262622 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= 26796 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.51897496e+00 1.44797953e-01 -2.30233468e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 8 8 7 6 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 0.018652840 0.004428824 -0.000883954 0.007321004 -0.080147071 -0.008200372 0.029911565 0.074772042 0.009275376 -0.002377944 -0.000125373 0.000115634 0.009604497 -0.005462378 0.001269307 -0.000868943 0.006646263 -0.001060576 0.010306133 0.014426129 -0.002762746 -0.009574110 -0.006199194 0.001206586 -0.012011089 0.013847617 -0.002699513 -0.005343601 0.006712446 -0.002841403 -0.016789554 0.007855207 -0.001482470 -0.004173363 -0.009254923 0.001611632 -0.000998588 -0.015702259 0.004436171 0.005234889 0.005084270 -0.001004329 0.006325632 -0.008725581 0.001678578 -0.000497993 0.006082925 -0.001155398 0.000932251 -0.015476832 0.002997483 -0.007157698 0.087298937 0.008279146 -0.031820266 -0.081918961 -0.009331814 0.002024572 -0.021635283 -0.002019208 0.008121374 0.020066912 0.002257168 0.000071277 0.000081651 -0.000264935 0.000127017 0.000302235 -0.000023740 -0.000082965 -0.001742226 0.000299983 0.000555100 -0.004105497 0.000859901 0.000826758 0.003016359 -0.000578090 0.001827869 0.003071972 -0.000602743 -0.000147027 -0.004782003 0.000914998 0.002650845 -0.000310219 0.000062886 -0.006809827 -0.002397210 -0.000534212 -0.005840657 0.004291223 0.000180653 0.087298937 0.018665031 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -871.292014857687 -871.292027457303 -0.000012599617 -871.292027046987 0.000000410316 -871.292027620697 -0.000000573709 -871.292027653611 -0.000000032915 -871.292027671342 -0.000000017731 -871.292027673338 -0.000000001995 -871.292027673453 -0.000000000116 -871.292027673452 0.000000000001 -871.292027673 9 8.582548612485e+02 -4.864710639519e+03 1.714439766843e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=365451141. IVT= 181467 IEndB= 181467 NGot= 939524096 MDV= 580316424 LenX= 580316424 LenY= 580262622 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= 26796 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.790473 -18.790329 -14.077102 -10.045645 -10.045516 -9.967719 -9.966787 -9.961470 -9.960955 -9.929954 -9.926438 -9.925460 -9.924777 -9.924758 -9.923804 -9.922936 -9.922158 -9.919499 -9.919362 -9.919028 -1.005664 -0.989394 -0.906894 -0.825739 -0.800850 -0.781317 -0.752166 -0.728890 -0.703773 -0.691221 -0.658513 -0.643985 -0.637431 -0.600361 -0.577451 -0.562819 -0.541006 -0.529956 -0.513056 -0.479251 -0.466386 -0.454641 -0.451017 -0.437821 -0.422460 -0.418869 -0.413194 -0.409360 -0.401151 -0.400961 -0.395292 -0.386216 -0.380910 -0.374532 -0.371448 -0.345825 -0.344655 -0.340905 -0.329421 -0.312568 -0.311923 -0.298946 -0.289578 -0.273032 -0.261901 -0.255776 -0.241115 -0.240497 -0.238947 -0.232331 -0.199874 -0.151945 -0.078662 -0.058565 -0.048160 -0.042143 -0.030380 -0.005431 0.001225 0.041997 0.049719 0.055516 0.067965 0.068879 0.085336 0.093547 0.100930 0.104651 0.108938 0.118060 0.121414 0.126868 0.134097 0.137182 0.143125 0.155712 0.159834 0.169466 0.178098 0.187047 0.194768 0.202418 0.208889 0.213372 0.222860 0.228162 0.233846 0.240076 0.253050 0.255801 0.263558 0.275285 0.278596 0.288770 0.296368 0.299231 0.301333 0.306112 0.309100 0.320715 0.325367 0.332444 0.334016 0.340043 0.340893 0.348538 0.353165 0.354485 0.358995 0.365406 0.375658 0.377973 0.383749 0.389926 0.392023 0.402322 0.405614 0.407842 0.414476 0.422718 0.424922 0.427724 0.430531 0.441859 0.449473 0.450441 0.459795 0.460876 0.468200 0.487418 0.489166 0.498853 0.513099 0.515450 0.526445 0.531591 0.550034 0.572281 0.596553 0.598244 0.603276 0.620792 0.624559 0.639323 0.653832 0.664411 0.683692 0.705017 0.712360 0.738730 0.746851 0.756251 0.765983 0.778623 0.787666 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H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 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 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 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 1.21407 0.78392 0.95834 1.34697 1.35458 0.19941 0.52290 0.55629 0.01082 0.02800 0.02197 1.13256 0.85909 0.98282 0.85333 1.32620 1.04535 0.98984 0.41761 0.22938 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0.75060 0.54889 0.91002 0.93098 0.77688 0.05747 0.18524 0.23757 1.17454 0.81399 0.74955 0.66002 0.76116 0.92721 0.82983 -0.01092 0.05623 0.25631 1.17439 0.81408 0.75482 0.52174 0.93137 0.90086 0.78118 0.04361 0.05290 0.21421 1.17457 0.81408 0.79846 0.24439 0.88629 0.84653 0.74644 0.10199 0.08507 0.15276 1.17457 0.81408 0.79836 0.24477 0.90262 0.82894 0.74779 0.07872 0.10571 0.15210 1.17445 0.81407 0.76356 0.55389 0.92283 0.90839 0.76262 0.13614 0.02324 0.19405 1.17445 0.81407 0.76357 0.55381 0.90429 0.92892 0.76091 0.10673 0.05566 0.19028 0.50409 0.24112 0.50471 0.24341 0.51189 0.20948 0.51539 0.24122 0.51202 0.22018 0.51251 0.22470 0.51486 0.23834 0.51240 0.23765 0.50613 0.21523 0.50615 0.21543 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Br O O N C 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 0.002745 -0.174400 -0.177761 -0.356300 0.304786 -0.692482 0.191468 0.269651 0.205545 -0.572529 0.529631 -0.400316 -0.378724 -0.367122 -0.386044 -0.217910 -0.189151 0.149418 0.152334 -0.253238 -0.252697 0.254788 0.251878 0.278629 0.243389 0.267809 0.262790 0.246805 0.249950 0.278634 0.278426 0.00000 -1.33605561e+00 1.19425847e-01 -1.89896057e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3959 0.3036 -0.0483 3.4098 -120.2017 -127.6938 -134.0289 -5.9285 0.5042 -9.8569 7.1064 -0.3856 -6.7208 -5.9285 0.5042 -9.8569 -503.1482 -24.6927 2.8697 -12.3860 -0.5069 8.3094 -73.1130 -3.1319 6.1992 6.4007 -12046.2372 -1248.5697 -272.3098 -371.3407 83.2477 -144.5958 -55.0520 38.4621 9.6678 -2322.2516 -2260.8906 -263.7180 -82.7630 10.9983 -35.8000 0 -871.2920277 9.078E-9 1.373E-5 5.2834307,-0.2867083,-4.9967224,-4.4076962,0.3748351,-7.3283543 C01 [X(C17H10Br1N1O2)] -1.3360556 0.1194258 -0.0189896 @ 0.000020745 0.000011545 -0.000003066 0.000005748 0.000003061 0.000005164 0.000002901 0.000000700 -0.000008537 0.000055706 0.000007723 0.000008345 0.000008656 0.000022559 -0.000007162 -0.000001641 -0.000010118 -0.000005577 0.000009892 0.000018326 -0.000003859 0.000011827 0.000006465 0.000000770 -0.000020283 -0.000010308 0.000002667 0.000018851 -0.000006035 0.000002576 -0.000061732 -0.000012584 0.000006630 0.000015324 -0.000014926 0.000006075 -0.000009628 0.000000865 0.000001179 -0.000029485 0.000016956 -0.000003980 -0.000017119 -0.000001293 0.000001730 0.000008895 -0.000031916 0.000009862 0.000024242 0.000009483 -0.000002055 -0.000019304 -0.000016064 -0.000022522 -0.000011196 0.000015100 0.000003582 0.000005897 0.000012665 0.000002847 0.000001352 -0.000014647 0.000000055 0.000000245 0.000002838 -0.000000881 0.000000837 0.000004502 0.000000043 -0.000004603 -0.000002045 -0.000004810 -0.000000008 -0.000005168 0.000001621 0.000006636 0.000000934 0.000003441 0.000009972 0.000003577 -0.000002449 0.000009189 -0.000009115 0.000005354 -0.000002829 -0.000009078 0.000004888 -0.000019569 0.000003150 -0.000001021 -0.000019516 0.000002849 -0.000000911 330.09139999999974 AuxInfo=1/0/N:17,13,15,12,20,21,6,14,10,8,5,16,11,9,7,18,19,1,4,2,3/E:(5,6)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:31BrO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s4s10;s7;s11s12;s8;s9;s1s14;s15s16;s2s4;s3s4;s18;s19s20;s6;s6;s10;s12;s13;s14;s15;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000241809 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C17H10BrNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.09139999999974 0 1 AuxInfo=1/0/N:17,13,15,12,20,21,6,14,10,8,5,16,11,9,7,18,19,1,4,2,3/E:(5,6)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:31BrO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s4s10;s7;s11s12;s8;s9;s1s14;s15s16;s2s4;s3s4;s18;s19s20;s6;s6;s10;s12;s13;s14;s15;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28970.inp" -scrdir="/scratch/" chk=000241809-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 000241809 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 79 16 16 14 12 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 78.9183361 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 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 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| 0.000073 0.000017 0.002634 0.000894 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.592675e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1420.7239938934 231 539 231 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.09139999999974 AuxInfo=1/0/N:17,13,15,12,20,21,6,14,10,8,5,16,11,9,7,18,19,1,4,2,3/E:(5,6)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:31BrO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s4s10;s7;s11s12;s8;s9;s1s14;s15s16;s2s4;s3s4;s18;s19s20;s6;s6;s10;s12;s13;s14;s15;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.360993 0.000000 10.617030 4.722108 0.000000 10.305443 2.402643 2.401771 0.000000 6.605751 5.249508 4.274031 3.742767 0.000000 5.568514 6.707127 5.170980 5.108229 1.524290 0.000000 6.213854 5.251247 5.264167 4.255021 1.427853 2.419972 0.000000 4.230624 7.402667 6.470019 6.112281 2.381818 1.524440 2.355331 0.000000 4.764016 6.664778 6.504692 5.705150 2.355781 2.420896 1.473057 1.428784 0.000000 7.992952 4.298702 3.011053 2.471752 1.401630 2.640256 2.463077 3.762530 3.689170 0.000000 8.901649 3.021247 3.017761 1.439503 2.425137 3.891800 2.815575 4.744506 4.267644 1.420187 0.000000 7.354638 4.282466 5.274872 3.763645 2.460054 3.755992 1.411656 3.742337 2.628564 2.857969 2.453414 0.000000 8.625198 3.016332 4.294867 2.470544 2.817553 4.326382 2.435070 4.739193 3.861195 2.470371 1.420097 1.409924 0.000000 2.923488 8.780847 7.734887 7.507195 3.766772 2.645068 3.692059 1.405558 2.465975 5.123197 6.148528 5.028810 6.111652 0.000000 4.249707 7.513868 7.803652 6.845925 3.742392 3.758753 2.627245 2.464211 1.412057 5.025163 5.413431 3.334934 4.723257 2.863960 0.000000 1.966610 9.413896 8.835072 8.381549 4.729964 3.881975 4.249772 2.412946 2.797467 6.130095 6.965134 5.396860 6.658614 1.413591 2.440403 0.000000 2.922345 8.876881 8.886187 8.119216 4.744127 4.333707 3.864210 2.825080 2.438639 6.112722 6.679739 4.727468 6.097682 2.477120 1.414047 1.413196 0.000000 11.362309 1.253312 3.552296 1.436032 4.926292 6.340695 5.216813 7.239535 6.679737 3.750656 2.556295 4.447860 3.067458 8.638572 7.692810 9.417791 9.025319 0.000000 11.000051 3.552043 1.253751 1.435346 4.434361 5.581902 5.223687 6.782229 6.601431 3.066007 2.554550 4.948958 3.748153 8.127902 7.835061 9.135823 9.030316 2.339334 0.000000 12.632854 2.472561 3.539788 2.355610 6.072077 7.393331 6.544216 8.442652 8.006711 4.761094 3.757221 5.861805 4.467626 9.833726 9.085100 10.706029 10.395640 1.505226 2.332887 0.000000 12.445162 3.539695 2.472883 2.355498 5.847658 7.028911 6.547409 8.219065 7.968887 4.467326 3.756590 6.090693 4.759763 9.577455 9.155441 10.563113 10.398143 2.333374 1.504951 1.358595 0.000000 5.835390 7.273584 4.978654 5.403193 2.191802 1.107497 3.180907 2.193280 3.182652 3.010727 4.316324 4.445190 4.895295 3.016019 4.450098 4.312870 4.907480 6.747315 5.620671 7.653410 7.104991 0.000000 5.829387 6.932601 5.454271 5.408745 2.194613 1.107463 3.186178 2.192976 3.186076 3.008310 4.321251 4.451783 4.904639 3.011568 4.452799 4.309795 4.907484 6.570537 5.838080 7.567005 7.209578 1.775727 0.000000 8.491630 4.773319 2.480304 2.700514 2.178158 2.935287 3.459298 4.313449 4.532592 1.092625 2.185583 3.950540 3.459130 5.570910 5.919375 6.726234 6.893565 4.016005 2.806960 4.734726 4.198278 3.056390 3.053314 0.000000 7.405407 4.744998 6.269383 4.639174 3.460561 4.607961 2.188505 4.284646 2.955142 3.953037 3.442792 1.095119 2.170564 5.419047 3.179864 5.508578 4.586124 5.119650 5.877417 6.561674 6.920764 5.316042 5.323008 5.045580 0.000000 9.526853 2.476408 4.761667 2.688196 3.909641 5.417622 3.427665 5.770309 4.783819 3.454697 2.178847 2.173449 1.092193 7.119582 5.470214 7.566736 6.877052 2.796424 4.003382 4.186954 4.722184 5.972012 5.980469 4.354417 2.497700 0.000000 3.023369 9.463943 8.000828 8.034487 4.325509 2.948677 4.541248 2.187017 3.466204 5.579210 6.750581 5.927988 6.898416 1.094040 3.957898 2.185021 3.464539 9.226016 8.511808 10.332372 9.969842 3.071863 3.064347 5.833456 6.413958 7.945146 0.000000 5.095196 7.285093 8.113626 6.909664 4.284587 4.610510 2.954710 3.464793 2.190241 5.415598 5.525019 3.181070 4.583284 3.959105 1.095196 3.431424 2.173291 7.602349 8.008214 9.037848 9.239229 5.320338 5.324086 6.406502 2.673516 5.142329 5.052987 0.000000 3.010566 9.627639 9.888499 9.027408 5.778529 5.426509 4.791695 3.918416 3.435371 7.124389 7.592898 5.481013 6.883523 3.459986 2.183311 2.177929 1.093525 9.862875 9.990538 11.265566 11.330709 5.984847 5.984852 7.943626 5.152871 7.567473 4.356240 2.508709 0.000000 13.595685 2.829689 4.581271 3.386537 7.078266 8.417467 7.474620 9.432208 8.938974 5.793522 4.738760 6.696694 5.300727 10.825312 9.962745 11.660836 11.295847 2.271836 3.404270 1.089898 2.218537 8.717474 8.558417 5.784080 7.304511 4.865627 11.345011 9.847711 12.132483 0.000000 13.241275 4.581128 2.830228 3.386359 6.685552 7.761065 7.480225 9.024349 8.870376 5.299735 4.737720 7.097368 5.791687 10.350639 10.091962 11.394407 11.300455 3.404747 2.271739 2.218567 1.089897 7.722042 7.911097 4.875781 7.945880 5.771332 10.669468 10.218270 12.254392 2.748502 0.000000 C17H10BrNO2 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 0 330.09139999999974 AuxInfo=1/0/N:17,13,15,12,20,21,6,14,10,8,5,16,11,9,7,18,19,1,4,2,3/E:(5,6)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:31BrO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s4s10;s7;s11s12;s8;s9;s1s14;s15s16;s2s4;s3s4;s18;s19s20;s6;s6;s10;s12;s13;s14;s15;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0374191 0.0776039 0.0732245 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= 10585 NPrTT= 54741 LenC2= 9141 LenP2D= 29881. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 231 RedAO= T EigKep= 3.07D-04 NBF= 231 NBsUse= 231 1.00D-06 EigRej= -1.00D+00 NBFU= 231 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= 222 222 222 222 222 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -870.941790989440 -871.025365020539 -0.083574031099 -871.158796329743 -0.133431309204 -870.477024510083 0.681771819661 -871.240138214539 -0.763113704456 -871.290717125301 -0.050578910762 -871.291940318468 -0.001223193167 -871.291988372708 -0.000048054240 -871.292027094361 -0.000038721653 -871.292032940117 -0.000005845755 -871.292033635591 -0.000000695474 -871.292033670084 -0.000000034493 -871.292033683474 -0.000000013390 -871.292033684365 -0.000000000890 -871.292033684430 -0.000000000065 -871.292033684458 -0.000000000028 -871.292033684 16 8.582549011869e+02 -4.864710709332e+03 1.714439780567e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=365451517. IVT= 181843 IEndB= 181843 NGot= 939524096 MDV= 580316048 LenX= 580316048 LenY= 580262246 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= 26796 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523551 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=365279238. 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= 26796 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 95 vectors produced by pass 0 Test12= 1.18D-14 1.04D-09 XBig12= 8.65D+02 2.37D+01. AX will form 95 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.18D-14 1.04D-09 XBig12= 3.44D+02 3.64D+00. 93 vectors produced by pass 2 Test12= 1.18D-14 1.04D-09 XBig12= 2.96D+00 1.88D-01. 93 vectors produced by pass 3 Test12= 1.18D-14 1.04D-09 XBig12= 4.05D-03 5.88D-03. 86 vectors produced by pass 4 Test12= 1.18D-14 1.04D-09 XBig12= 8.97D-07 7.89D-05. 19 vectors produced by pass 5 Test12= 1.18D-14 1.04D-09 XBig12= 6.33D-11 6.73D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.04D-09 XBig12= 1.28D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 482 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 395.578 -3.864 201.175 -2.678 -3.036 92.980 629.829 -29.114 538.303 -11.604 20.515 169.638 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2559.800S 2018-01-19T03:19:19.000+01:00 -18.79048 -18.79032 -14.07710 -10.04565 -10.04551 -9.96772 -9.96679 -9.96147 -9.96096 -9.92995 -9.92644 -9.92546 -9.92478 -9.92476 -9.92380 -9.92294 -9.92216 -9.91950 -9.91936 -9.91903 -1.00566 -0.98939 -0.90689 -0.82574 -0.80085 -0.78132 -0.75217 -0.72889 -0.70377 -0.69122 -0.65851 -0.64398 -0.63743 -0.60036 -0.57745 -0.56282 -0.54101 -0.52996 -0.51306 -0.47925 -0.46639 -0.45464 -0.45102 -0.43782 -0.42246 -0.41887 -0.41319 -0.40936 -0.40115 -0.40096 -0.39529 -0.38622 -0.38091 -0.37453 -0.37145 -0.34582 -0.34465 -0.34090 -0.32942 -0.31257 -0.31192 -0.29895 -0.28958 -0.27303 -0.26190 -0.25578 -0.24111 -0.24050 -0.23895 -0.23233 -0.19987 -0.15194 -0.07866 -0.05857 -0.04816 -0.04214 -0.03038 -0.00543 0.00123 0.04200 0.04973 0.05552 0.06797 0.06888 0.08534 0.09355 0.10093 0.10465 0.10894 0.11806 0.12141 0.12687 0.13410 0.13718 0.14313 0.15571 0.15984 0.16947 0.17810 0.18705 0.19476 0.20242 0.20889 0.21337 0.22286 0.22816 0.23384 0.24007 0.25305 0.25580 0.26356 0.27529 0.27859 0.28878 0.29637 0.29923 0.30133 0.30612 0.30910 0.32072 0.32537 0.33244 0.33402 0.34005 0.34089 0.34854 0.35317 0.35448 0.35899 0.36540 0.37566 0.37799 0.38376 0.38992 0.39202 0.40232 0.40562 0.40784 0.41449 0.42272 0.42493 0.42773 0.43052 0.44186 0.44948 0.45045 0.45981 0.46088 0.46821 0.48742 0.48917 0.49885 0.51310 0.51546 0.52645 0.53159 0.55004 0.57228 0.59655 0.59824 0.60328 0.62079 0.62456 0.63932 0.65383 0.66441 0.68370 0.70502 0.71235 0.73873 0.74686 0.75625 0.76598 0.77862 0.78767 0.81604 0.82785 0.83839 0.85328 0.86922 0.88367 0.90863 0.91590 0.93641 0.94663 0.95625 0.97356 0.99125 1.00135 1.01607 1.03591 1.04457 1.05006 1.08163 1.09904 1.13639 1.15073 1.17097 1.18790 1.20187 1.23645 1.28815 1.31231 1.36774 1.38467 1.43442 1.44646 1.46443 1.64483 1.65860 7.59344 22.24684 22.32908 22.41392 22.42885 22.47139 22.51031 22.56497 22.57840 22.61337 22.63391 22.65171 22.66520 22.70314 22.72404 22.73916 22.77882 22.80890 31.49446 41.50762 41.51579 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Br O O N C 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 0.002746 -0.174402 -0.177757 -0.356256 0.304833 -0.692484 0.191429 0.269694 0.205555 -0.572491 0.529586 -0.400350 -0.378724 -0.367122 -0.386033 -0.217914 -0.189150 0.149400 0.152311 -0.253220 -0.252704 0.254783 0.251878 0.278616 0.243393 0.267801 0.262786 0.246796 0.249943 0.278632 0.278426 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 O O N C C C C C C C C C C C C C C C C C 0.002746 -0.174402 -0.177757 -0.356256 0.304833 -0.185823 0.191429 0.269694 0.205555 -0.293875 0.529586 -0.156957 -0.110923 -0.104336 -0.139237 -0.217914 0.060793 0.149400 0.152311 0.025412 0.025722 0.00000 -1.33077853e+00 -1.66491748e-01 3.25184991e-02 3.95577626e+02 -3.86356571e+00 2.01174811e+02 -2.67801852e+00 -3.03644177e+00 9.29800918e+01 -7.0758 -2.5441 -1.3703 0.0004 0.0007 0.0008 26.7532 35.3993 67.5488 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.7515 35.3229 67.5470 72.5524 111.5107 138.1287 161.0428 162.7963 175.9241 236.6239 254.1013 275.0728 282.3303 289.9551 354.8124 389.3542 420.0639 421.6541 437.7149 506.6855 517.4610 519.1920 551.2754 563.8045 595.3385 612.2355 628.1645 660.9121 677.5735 683.9486 705.3095 733.8682 743.8013 756.9745 819.0204 826.4741 835.8024 840.1034 850.8040 865.3382 891.2392 942.1861 953.4539 956.9510 966.6217 972.3559 994.8103 1004.1409 1055.6756 1058.6388 1093.8505 1112.5326 1132.7284 1138.3324 1157.7299 1180.3112 1201.2775 1211.9241 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