Gaussian 09 GINC-KIMIK2065 CBGUSER 000291439 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 368.07819999999975 0 1 AuxInfo=1/0/N:23,21,22,18,19,17,13,15,20,12,16,10,14,11,1,6,7,9,8,4,5,2,3/E:(2,3)(4,5)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,20.1,21.1,22.1,23.1/rA:34BrO1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;s6;s8s10;;s10;s7s12;s11;s9s15;s13s16;s12;s12;s1s14;s18;s19;s21s22;s13;s15;s17;s6;s18;s19;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25125.inp" -scrdir="/scratch/" chk=000291439.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291439 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 79 16 16 16 16 14 14 14 14 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 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 2 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 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 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 5 6 6 6 7 8 9 10 10 11 12 12 12 13 13 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 20 8 8 9 9 7 10 27 14 11 16 11 13 15 14 18 19 17 24 20 16 25 17 26 21 28 22 29 30 31 23 32 23 33 34 1.9526 1.2165 1.2351 1.2209 1.2203 1.3995 1.3897 1.0637 1.3028 1.454 1.4674 1.4349 1.4346 1.4122 1.4852 1.4036 1.4022 1.3694 1.0952 1.4979 1.3873 1.1056 1.4267 1.0984 1.3966 1.0896 1.3981 1.0903 1.1067 1.1081 1.3997 1.09 1.3982 1.0901 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 6 2 2 3 4 4 5 6 6 11 8 8 10 14 14 18 10 10 17 7 7 12 11 11 16 9 9 15 13 13 16 12 12 21 12 12 22 1 1 1 14 14 30 18 18 23 19 19 23 21 21 22 6 6 6 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 20 20 20 21 21 21 22 22 22 23 23 23 10 27 27 14 3 11 11 5 16 16 11 13 13 10 15 15 18 19 19 17 24 24 12 20 20 16 25 25 15 17 17 16 26 26 21 28 28 22 29 29 14 30 31 30 31 31 23 32 32 23 33 33 22 34 34 116.4645 115.7994 116.9513 119.8798 123.27 118.6562 118.0722 124.8691 117.5155 117.6153 120.0389 121.2867 118.2647 123.1174 117.1118 119.7619 119.5737 119.9895 120.4368 121.1386 118.4592 120.4011 117.8555 124.6889 117.452 120.2195 119.3758 120.4038 120.2628 119.1452 120.5901 119.9431 121.554 118.5029 119.5434 120.4006 120.05 119.5625 120.2361 120.1992 105.9338 108.8203 108.9869 113.4566 112.4218 107.1227 120.1904 119.8506 119.9586 120.1689 119.7837 120.0466 120.0922 119.9229 119.9843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 27 7 7 27 27 6 6 2 2 3 3 4 4 5 5 6 6 13 13 6 6 11 11 8 8 10 10 18 18 19 19 14 14 19 19 14 14 18 18 10 10 24 24 7 7 7 12 12 12 11 11 25 25 9 9 15 15 12 12 28 28 12 12 29 29 18 18 32 32 19 19 33 33 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 7 7 10 10 10 10 14 14 11 11 11 11 16 16 16 16 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 14 14 11 13 11 13 12 20 10 15 10 15 15 17 15 17 8 15 8 15 17 24 17 24 16 25 16 25 7 20 7 20 21 28 21 28 22 29 22 29 16 26 16 26 1 30 31 1 30 31 9 17 9 17 13 26 13 26 23 32 23 32 23 33 23 33 22 34 22 34 21 34 21 34 147.4343 -69.1499 163.0613 -24.413 20.0728 -167.4015 178.0387 -2.661 -179.9143 -1.0082 -0.3675 178.5386 -179.4589 0.0385 0.615 -179.8877 -11.649 169.4726 175.6018 -3.2765 -170.035 10.334 2.6194 -177.0116 -177.3216 2.3166 1.623 -178.7388 118.9009 -60.4508 -61.1597 119.4887 179.245 -1.6459 -0.6942 178.4149 -179.057 1.487 0.8819 -178.5741 -0.2702 179.7178 179.3536 -0.6584 -27.4086 -146.7224 91.5267 151.8943 32.5805 -89.1704 -179.7237 0.7862 0.6419 -178.8482 179.0197 -0.9687 -1.4846 178.527 0.0576 179.8271 -179.0547 0.7148 -0.4339 179.8889 179.0223 -0.6549 0.3865 -179.9007 -179.3827 0.3301 -0.1969 -179.9095 179.4795 -0.2331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 204 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 34 34 34 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= 12720 NPrTT= 65842 LenC2= 10488 LenP2D= 33386. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 253 RedAO= T EigKep= 3.19D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00383 0.00800 0.00965 0.01097 0.01258 0.01518 0.01553 0.01629 0.01695 0.01726 0.01776 0.01808 0.01922 0.02040 0.02074 0.02086 0.02088 0.02100 0.02105 0.02110 0.02115 0.02115 0.02119 0.02130 0.02227 0.04505 0.04675 0.05942 0.07143 0.09730 0.10041 0.13312 0.15655 0.15954 0.15993 0.15999 0.16000 0.16000 0.16001 0.16003 0.16027 0.16220 0.16731 0.18252 0.21998 0.22002 0.22331 0.22552 0.23025 0.23490 0.23803 0.24552 0.24927 0.24991 0.24994 0.25007 0.25091 0.25157 0.25870 0.27020 0.31928 0.32777 0.32953 0.33148 0.33585 0.33867 0.34230 0.34768 0.34802 0.34809 0.34829 0.34892 0.36236 0.36784 0.37692 0.38853 0.39343 0.40855 0.41581 0.41722 0.42719 0.43325 0.45265 0.45643 0.45903 0.46590 0.46755 0.47873 0.50143 0.51677 0.69679 0.76206 0.85672 0.88790 0.95132 0.96765 RFO step: Lambda=-1.43012979D-07. 1 2 0.00112286 0.00000085 0.00000042 0.00000008 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 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 3.88158 2.42874 2.48663 2.44489 2.44099 2.60072 2.61384 1.96968 2.51929 2.76813 2.78867 2.72841 2.70563 2.66768 2.80603 2.68997 2.69304 2.63190 2.06191 2.84294 2.64407 2.06539 2.68879 2.06562 2.66632 2.07014 2.65937 2.06697 2.07141 2.08138 2.67073 2.06951 2.67707 2.06994 2.06987 2.08857 2.19131 2.00229 2.06683 2.13261 2.08429 2.06629 2.16920 2.05144 2.06255 2.12023 2.10826 2.05469 2.13434 2.03549 2.11332 2.11259 2.10008 2.07050 2.11564 2.04889 2.11861 2.03542 2.15938 2.08823 2.07684 2.09508 2.11126 2.07889 2.08399 2.12030 2.08557 2.12054 2.07707 2.10414 2.10345 2.07482 2.10555 2.07206 2.10553 1.95058 1.82587 1.81462 1.96404 1.98670 1.90964 2.09983 2.08765 2.09568 2.09936 2.09009 2.09372 2.08697 2.09788 2.09834 -3.11664 0.07619 3.11988 -0.02225 -0.06759 3.07346 -3.11286 0.04742 -3.10575 0.02626 0.03434 -3.11683 -3.13703 0.00462 0.00430 -3.13723 -0.01210 3.13949 3.13002 -0.00158 -3.13820 -0.00614 0.00287 3.13493 -3.13220 0.00743 -0.00007 3.13956 2.80588 -0.35360 -0.32929 2.79441 -3.13718 -0.03840 -0.00190 3.09689 3.14120 -0.01042 0.00588 3.13743 -0.00249 3.13627 -3.13417 0.00459 -1.45720 2.77752 0.59211 1.70362 -0.34485 -2.53025 -3.14102 0.00051 0.00256 -3.13910 -3.14090 0.00345 0.00075 -3.13808 -0.00420 3.13009 -3.10368 0.03062 -0.00378 3.13167 -3.13514 0.00030 0.00635 -3.13569 -3.12791 0.01324 -0.00238 3.13966 -3.13781 0.00423 -0.00006 -0.00001 0.00009 0.00000 0.00001 0.00004 0.00006 -0.00003 0.00007 0.00001 0.00004 -0.00002 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00008 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00005 0.00001 -0.00005 0.00018 -0.00004 0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00003 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 0.00005 -0.00001 -0.00003 -0.00001 -0.00001 0.00004 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00003 0.00002 0.00003 0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00005 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00006 -0.00003 -0.00002 0.00001 -0.00009 0.00003 0.00006 -0.00004 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00005 -0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00007 0.00006 0.00001 0.00001 -0.00001 0.00000 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0.00001 0.00027 -0.00001 0.00003 0.00003 0.00000 0.00003 0.00001 -0.00002 0.00002 0.00003 0.00006 0.00001 0.00001 0.00004 0.00000 0.00000 0.00005 0.00009 -0.00015 0.00033 0.00002 0.00005 -0.00007 0.00002 -0.00002 -0.00001 0.00002 -0.00004 0.00002 0.00000 0.00003 -0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00007 0.00006 -0.00002 -0.00004 0.00005 0.00007 -0.00007 0.00000 0.00003 0.00002 -0.00005 -0.00002 -0.00001 0.00002 -0.00001 -0.00006 0.00006 -0.00002 -0.00003 0.00006 0.00019 0.00018 0.00017 -0.00009 -0.00025 -0.00014 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00052 0.00073 0.00001 0.00003 -0.00017 -0.00015 -0.00014 0.00074 -0.00037 -0.00054 -0.00062 -0.00078 -0.00001 -0.00002 -0.00001 -0.00001 0.00013 0.00030 0.00012 0.00029 -0.00027 -0.00028 -0.00025 -0.00027 0.00004 0.00012 -0.00012 -0.00004 -0.00033 -0.00118 -0.00012 -0.00097 0.00028 0.00009 0.00008 -0.00012 -0.00025 -0.00025 -0.00004 -0.00004 0.00005 0.00009 0.00006 0.00011 0.00019 -0.00010 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0.00087 0.00083 0.00000 -0.00003 0.00004 0.00001 -0.00053 0.00091 -0.00023 -0.00021 -0.00048 -0.00046 -0.00002 0.00000 -0.00004 -0.00002 0.00025 0.00023 0.00029 0.00026 -0.00022 -0.00023 -0.00025 -0.00026 -0.00012 -0.00002 -0.00010 0.00000 0.00007 -0.00131 0.00017 -0.00121 0.00024 0.00005 0.00014 -0.00004 -0.00021 -0.00018 -0.00012 -0.00008 0.00008 0.00007 0.00009 0.00008 -0.00023 -0.00051 -0.00009 0.00125 0.00097 0.00139 -0.00007 -0.00008 -0.00017 -0.00019 0.00008 0.00009 0.00009 0.00010 -0.00008 -0.00011 0.00011 0.00008 0.00003 -0.00001 0.00000 -0.00004 -0.00002 0.00008 0.00002 0.00011 0.00004 -0.00005 0.00007 -0.00002 3.88101 2.42870 2.48673 2.44484 2.44096 2.60064 2.61392 1.96965 2.51931 2.76809 2.78872 2.72838 2.70564 2.66768 2.80591 2.68999 2.69307 2.63190 2.06191 2.84317 2.64407 2.06541 2.68881 2.06562 2.66634 2.07014 2.65935 2.06699 2.07143 2.08143 2.67073 2.06952 2.67710 2.06995 2.06987 2.08868 2.19137 2.00212 2.06717 2.13253 2.08437 2.06628 2.16919 2.05144 2.06256 2.12024 2.10824 2.05470 2.13436 2.03551 2.11327 2.11265 2.10001 2.07051 2.11566 2.04884 2.11865 2.03540 2.15927 2.08833 2.07691 2.09502 2.11125 2.07892 2.08401 2.12026 2.08556 2.12053 2.07709 2.10413 2.10342 2.07485 2.10554 2.07203 2.10557 1.95070 1.82605 1.81477 1.96398 1.98651 1.90950 2.09982 2.08766 2.09568 2.09936 2.09008 2.09373 2.08699 2.09786 2.09833 -3.11577 0.07701 3.11989 -0.02229 -0.06755 3.07346 -3.11339 0.04833 -3.10598 0.02606 0.03386 -3.11729 -3.13705 0.00462 0.00426 -3.13726 -0.01185 3.13971 3.13031 -0.00131 -3.13842 -0.00636 0.00261 3.13467 -3.13233 0.00741 -0.00016 3.13957 2.80595 -0.35490 -0.32912 2.79320 -3.13694 -0.03834 -0.00176 3.09684 3.14099 -0.01060 0.00576 3.13735 -0.00240 3.13635 -3.13408 0.00467 -1.45743 2.77701 0.59202 1.70487 -0.34388 -2.52886 -3.14108 0.00043 0.00239 -3.13929 -3.14083 0.00354 0.00085 -3.13798 -0.00427 3.12999 -3.10357 0.03069 -0.00375 3.13166 -3.13515 0.00026 0.00633 -3.13561 -3.12790 0.01334 -0.00234 3.13961 -3.13774 0.00421 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000179 0.000023 0.005032 0.001123 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.908509e-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 5 6 6 6 7 8 9 10 10 11 12 12 12 13 13 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 20 8 8 9 9 7 10 27 14 11 16 11 13 15 14 18 19 17 24 20 16 25 17 26 21 28 22 29 30 31 23 32 23 33 34 2.054 1.2852 1.3159 1.2938 1.2917 1.3762 1.3832 1.0423 1.3331 1.4648 1.4757 1.4438 1.4318 1.4117 1.4849 1.4235 1.4251 1.3927 1.0911 1.5044 1.3992 1.093 1.4228 1.0931 1.411 1.0955 1.4073 1.0938 1.0961 1.1014 1.4133 1.0951 1.4166 1.0954 1.0953 -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 = 0.0001|-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 = 0.0001|-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 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 7 7 10 6 2 2 3 4 4 5 6 6 11 8 8 10 14 14 18 10 10 17 7 7 12 11 11 16 9 9 15 13 13 16 12 12 21 12 12 22 1 1 1 14 14 30 18 18 23 19 19 23 21 21 22 6 6 6 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 20 20 20 21 21 21 22 22 22 23 23 23 10 27 27 14 3 11 11 5 16 16 11 13 13 10 15 15 18 19 19 17 24 24 12 20 20 16 25 25 15 17 17 16 26 26 21 28 28 22 29 29 14 30 31 30 31 31 23 32 32 23 33 33 22 34 34 119.666 125.553 114.7225 118.4207 122.1893 119.4207 118.3899 124.286 117.5387 118.1752 121.4802 120.7945 117.7253 122.2887 116.6247 121.0843 121.0425 120.3258 118.6307 121.2171 117.3929 121.3877 116.6209 123.7236 119.6469 118.9942 120.0392 120.9665 119.1115 119.404 121.4845 119.4945 121.4977 119.0076 120.5581 120.5189 118.8785 120.6392 118.7201 120.6381 111.7599 104.6144 103.9703 112.5313 113.8298 109.4145 120.3115 119.6137 120.0735 120.2847 119.7531 119.9613 119.5743 120.1997 120.226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 27 7 7 27 27 6 6 2 2 3 3 4 4 5 5 6 6 13 13 6 6 11 11 8 8 10 10 18 18 19 19 14 14 19 19 14 14 18 18 10 10 24 24 7 7 7 12 12 12 11 11 25 25 9 9 15 15 12 12 28 28 12 12 29 29 18 18 32 32 19 19 33 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 7 7 10 10 10 10 14 14 11 11 11 11 16 16 16 16 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 14 14 11 13 11 13 12 20 10 15 10 15 15 17 15 17 8 15 8 15 17 24 17 24 16 25 16 25 7 20 7 20 21 28 21 28 22 29 22 29 16 26 16 26 1 30 31 1 30 31 9 17 9 17 13 26 13 26 23 32 23 32 23 33 23 33 22 34 22 34 21 34 21 -178.5703 4.3651 178.7561 -1.2751 -3.8728 176.096 -178.3538 2.717 -177.9462 1.5049 1.9677 -178.5812 -179.7386 0.2649 0.2461 -179.7503 -0.6935 179.8795 179.3368 -0.0903 -179.8056 -0.3517 0.1643 179.6183 -179.4619 0.4257 -0.0037 179.8838 160.7652 -20.2596 -18.8671 160.108 -179.7471 -2.1999 -0.1087 177.4385 179.9778 -0.5972 0.3367 179.7618 -0.1425 179.6952 -179.5746 0.2631 -83.4915 159.1399 33.9256 97.6101 -19.7586 -144.9728 -179.967 0.0293 0.1465 -179.8572 -179.9605 0.1977 0.0432 -179.7986 -0.2405 179.3412 -177.8275 1.7541 -0.2164 179.4313 -179.6304 0.0174 0.3636 -179.6619 -179.2161 0.7584 -0.1361 179.8894 -179.7831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 368.07819999999975 AuxInfo=1/0/N:23,21,22,18,19,17,13,15,20,12,16,10,14,11,1,6,7,9,8,4,5,2,3/E:(2,3)(4,5)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,20.1,21.1,22.1,23.1/rA:34BrO1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;s6;s8s10;;s10;s7s12;s11;s9s15;s13s16;s12;s12;s1s14;s18;s19;s21s22;s13;s15;s17;s6;s18;s19;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.216331 0.000000 3.769375 2.157290 0.000000 7.496828 6.161685 7.028195 0.000000 7.480760 4.780502 6.209800 2.164079 0.000000 2.454799 4.145373 2.597809 6.314992 6.335748 0.000000 2.967256 5.489340 3.844188 6.904134 7.283524 1.399451 0.000000 4.208133 1.216532 1.235084 5.988804 5.010690 2.935281 4.276572 0.000000 6.885079 4.989367 6.024720 1.220856 1.220340 5.667960 6.458334 4.919347 0.000000 3.309023 3.620763 2.821419 4.963277 4.985407 1.389656 2.371274 2.540246 4.290475 0.000000 3.996175 2.300136 2.308627 4.728737 4.146063 2.446713 3.681235 1.454013 3.773712 1.434892 0.000000 4.125370 7.795436 5.960411 8.832892 9.504440 3.693047 2.389802 6.579414 8.576349 4.718490 6.057982 0.000000 4.068488 4.761760 4.246456 4.099469 4.721443 2.461652 2.807786 3.822061 3.751203 1.434571 2.463018 4.827035 0.000000 2.768079 6.413581 4.588077 7.985311 8.409114 2.339300 1.302798 5.204107 7.577457 3.508470 4.763444 1.485175 3.912126 0.000000 5.086150 2.687752 3.561265 3.557965 2.734778 3.723939 4.831549 2.445407 2.475862 2.462718 1.412201 7.172377 2.816389 5.952157 0.000000 5.556503 4.074443 4.730267 2.301981 2.302757 4.202949 5.026116 3.728519 1.467418 2.823333 2.427162 7.208836 2.420942 6.157785 1.387318 0.000000 5.122908 4.943491 5.008648 2.731172 3.585858 3.705450 4.176196 4.275881 2.495614 2.442289 2.824204 6.141998 1.369352 5.267885 2.444316 1.426716 0.000000 4.609686 8.819752 7.075660 9.255285 10.130666 4.685430 3.455646 7.612611 9.134008 5.588669 6.968681 1.403612 5.461118 2.496711 7.972181 7.848428 6.674930 0.000000 5.249404 8.258882 6.372066 9.474634 10.122843 4.359254 3.043482 7.061385 9.210663 5.353014 6.633634 1.402170 5.503898 2.500727 7.770557 7.844616 6.801882 2.435209 0.000000 1.952598 6.458509 4.585698 8.667284 8.881313 2.853098 2.482394 5.322105 8.160096 4.115889 5.133979 2.549639 4.752750 1.497913 6.370857 6.749077 6.040642 3.143995 3.620190 0.000000 5.999273 10.112283 8.345273 10.258720 11.279651 5.968393 4.658845 8.898942 10.234788 6.828143 8.232220 2.419446 6.588494 3.776934 9.202607 8.995319 7.748342 1.396584 2.802611 4.450722 0.000000 6.502520 9.631353 7.762062 10.459796 11.275988 5.719164 4.365536 8.436477 10.306393 6.640213 7.954475 2.419740 6.627050 3.780872 9.032211 8.995286 7.860906 2.803074 1.398097 4.797702 2.424176 0.000000 6.819233 10.477242 8.645907 10.824541 11.812835 6.404218 5.027590 9.264211 10.779519 7.285442 8.669091 2.792586 7.105334 4.277696 9.681809 9.519280 8.288275 2.423984 2.423710 5.134798 1.399712 1.398186 0.000000 4.154017 5.736151 4.930117 4.773311 5.691518 2.694436 2.468519 4.709964 4.636986 2.180533 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7.298536 1.423470 6.348295 2.532018 8.528319 8.692626 7.711231 0.000000 5.187032 8.416696 6.644388 8.667160 9.606475 4.199867 2.830040 7.139490 8.532049 5.010826 6.429314 1.425094 4.807586 2.524421 7.412141 7.234251 6.041090 2.449735 0.000000 2.054046 6.133983 3.898995 9.191675 9.190856 2.824296 2.503510 4.955011 8.515917 4.206036 5.085399 2.584219 5.114132 1.504421 6.467447 7.040389 6.470810 2.997498 3.865444 0.000000 5.231231 10.182653 8.091356 11.330788 12.102875 6.095592 4.843753 8.914213 11.101743 7.221156 8.537204 2.461566 7.329500 3.825467 9.703330 9.735234 8.640895 1.410956 2.823898 4.397961 0.000000 6.238364 9.821421 8.036579 9.701692 10.818056 5.601431 4.228060 8.544045 9.690567 6.375657 7.805831 2.460783 6.044962 3.817918 8.737905 8.458995 7.191221 2.824633 1.407277 5.025860 2.445523 0.000000 6.263942 10.632791 8.682592 10.995520 12.012715 6.421562 5.067681 9.348669 10.921956 7.367650 8.766081 2.847963 7.207675 4.332830 9.803620 9.639324 8.421198 2.449697 2.449094 5.247434 1.413288 1.416646 0.000000 5.826341 5.802450 4.944806 4.842151 5.785935 2.651009 2.421518 4.702662 4.670662 2.162866 3.440445 4.262020 1.091115 3.690763 3.930187 3.433980 2.170990 5.644191 3.878911 4.913129 6.496755 5.041025 6.251329 0.000000 7.496464 2.376055 3.950963 3.985374 2.448794 4.638161 5.845484 2.640392 2.702532 3.475181 2.175344 8.242721 3.932317 6.964143 1.092958 2.173932 3.455439 9.462529 8.455680 7.223812 10.679027 9.797044 10.836265 5.023134 0.000000 7.993171 6.073813 6.161423 2.426331 3.980304 4.618078 4.854489 5.382167 2.697645 3.460091 3.919215 6.788570 2.173781 6.170360 3.438151 2.174331 1.093079 8.167308 6.275123 7.261033 8.960629 7.279866 8.576967 2.532121 4.340391 0.000000 3.134725 3.757879 1.760970 7.043948 6.752438 1.042309 2.156065 2.505306 6.205780 2.050734 2.589778 4.110147 3.353466 2.637935 3.994791 4.751076 4.509794 5.075821 4.894106 2.535055 6.428111 6.282999 6.947749 3.678600 4.699725 5.484020 0.000000 3.237249 8.688807 6.476126 10.947835 11.320575 4.977181 4.041869 7.478000 10.482934 6.285318 7.405068 2.193193 6.797721 2.765399 8.711184 9.035298 8.181456 1.095473 3.450113 2.667648 2.164214 3.919441 3.433341 6.226205 9.572757 8.744298 4.993506 0.000000 5.559174 7.888940 6.326543 7.664163 8.688314 3.778937 2.500569 6.639155 7.581193 4.340733 5.770066 2.173785 3.936565 2.719652 6.628173 6.333345 5.094555 3.436508 1.093793 4.174418 3.917634 2.178457 3.444160 2.964173 7.692863 5.272490 4.626133 4.351113 0.000000 2.560628 7.090730 4.839542 10.190960 10.231097 3.868460 3.384197 5.950372 9.543677 5.243116 6.132236 2.702072 6.085513 2.174539 7.512563 8.070363 7.455243 2.659409 4.039838 1.096145 3.962503 4.990268 4.965537 5.791740 8.260304 8.201832 3.590586 2.147496 4.554907 0.000000 2.554325 5.336094 3.114535 8.898142 8.687561 2.606436 2.761228 4.223948 8.119614 3.896571 4.544943 3.466029 4.991891 2.194384 5.940550 6.660483 6.270868 4.029059 4.592602 1.101416 5.406969 5.834757 6.181144 4.994916 6.603144 7.151446 2.054240 3.721694 4.701508 1.793675 0.000000 5.636358 10.983803 8.830353 12.379849 13.103491 6.998277 5.806573 9.733494 12.125554 8.177530 9.452471 3.450067 8.356749 4.701989 10.657594 10.745103 9.679994 2.171920 3.918985 5.031847 1.095138 3.440001 2.178967 7.549369 11.608351 10.019770 7.232105 2.481363 5.012713 4.443936 6.055663 0.000000 7.236597 10.386426 8.744093 9.616605 10.930778 6.224931 4.881152 9.128151 9.746360 6.819284 8.257043 3.450618 6.274538 4.693260 9.057107 8.618740 7.279775 3.919985 2.170305 5.987310 3.438953 1.095368 2.180974 5.215580 10.136754 7.209094 7.005068 5.014796 2.508299 6.007511 6.724453 4.346924 0.000000 7.273364 11.717568 9.777616 11.831781 12.956306 7.498907 6.137303 10.433022 11.833030 8.407251 9.818315 3.943286 8.167320 5.428151 10.820278 10.591390 9.330768 3.442234 3.441355 6.314532 2.180476 2.183782 1.095327 7.172862 11.865218 9.405585 8.041152 4.334869 4.350410 5.970184 7.252074 2.513072 2.515093 0.000000 0.3060385 0.1042303 0.0804364 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= 240 241 241 241 241 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12720 NPrTT= 65842 LenC2= 10419 LenP2D= 33101. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 253 RedAO= T EigKep= 3.28D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 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= 241 241 241 241 241 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1071.26481974050 -1070.91085250943 0.353967231069 -1069.76400627235 1.146846237074 -1071.58059552780 -1.816589255443 -1071.74214580431 -0.161550276517 -1071.72132651703 0.020819287284 -1071.76645994406 -0.045133427031 -1071.79298965220 -0.026529708141 -1071.79332094254 -0.000331290335 -1071.79372464700 -0.000403704463 -1071.79380481144 -0.000080164445 -1071.79381071018 -0.000005898732 -1071.79381126024 -0.000000550060 -1071.79381144733 -0.000000187095 -1071.79381150144 -0.000000054109 -1071.79381150478 -0.000000003341 -1071.79381150636 -0.000000001579 -1071.79381150645 -0.000000000088 -1071.79381150646 -0.000000000011 -1071.79381151 19 1.059711233940e+03 -6.015729146320e+03 2.125103323883e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 213681 IEndB= 213681 NGot= 402653184 MDV= 402520406 LenX= 402520406 LenY= 402455956 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. Fock matrices will be formed incrementally for 20 cycles. -4.10671629e+00 -2.62735835e-01 -9.97507829e-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 32 33 34 35 8 8 8 8 7 7 7 7 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 -0.000011028 0.052239602 0.049797269 0.089626923 0.037223047 -0.019240887 -0.083710003 0.035368327 -0.037779925 -0.007779266 -0.081736051 0.055564561 0.083112900 0.048295762 -0.023674783 0.009235197 -0.023558127 -0.049794391 0.002473285 -0.030822415 -0.001074429 -0.004748960 -0.057153338 0.044845223 -0.059753351 0.028905969 -0.026656690 -0.007032802 0.010600316 -0.008584448 0.005468214 -0.016482904 0.014440295 0.011737486 0.007187394 -0.000773463 -0.020543612 0.007291016 -0.005760496 -0.011615918 0.004854002 -0.000470093 0.011711553 0.011959457 -0.008125188 -0.018111286 -0.002262177 0.000105667 0.019132258 -0.011556728 0.007713026 -0.001805403 0.004826638 0.005699615 0.003279438 -0.001675460 -0.007841117 -0.012760371 0.002134164 -0.006363955 -0.005348539 -0.002238921 0.010023336 -0.002370015 -0.004457653 -0.010043856 -0.009664637 -0.006557935 0.000191086 0.000128505 0.003050733 -0.000801074 -0.006588278 -0.003672259 0.001536478 -0.000205546 0.002589009 -0.002048595 0.011141488 -0.009512247 0.017721866 0.001499503 0.001813084 0.003902506 0.002247952 0.001347302 -0.001909105 0.004324368 -0.003134916 -0.001703848 0.002782975 -0.000565494 0.001066854 -0.001607299 -0.000940499 0.003122860 -0.001209634 -0.001358241 -0.003007647 -0.003036096 -0.002000456 -0.000076652 0.089626923 0.024873398 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1071.87743660263 -1071.87746142084 -0.000024818205 -1071.87746001831 0.000001402525 -1071.87746155752 -0.000001539207 -1071.87746160735 -0.000000049827 -1071.87746163382 -0.000000026477 -1071.87746163708 -0.000000003253 -1071.87746163807 -0.000000000994 -1071.87746163811 -0.000000000044 -1071.87746163813 -0.000000000017 -1071.87746164 10 1.058248396795e+03 -5.946014410559e+03 2.090971403124e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 213681 IEndB= 213681 NGot= 402653184 MDV= 402520406 LenX= 402520406 LenY= 402455956 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V -18.822978 -18.822277 -18.807797 -18.807540 -14.234067 -14.219698 -14.105331 -14.077095 -10.019444 -10.008414 -9.994120 -9.993735 -9.987844 -9.968729 -9.964121 -9.955231 -9.949623 -9.934732 -9.932415 -9.931303 -9.930774 -9.930376 -1.129590 -1.116984 -0.989702 -0.971951 -0.961846 -0.867076 -0.831433 -0.800202 -0.783411 -0.770945 -0.746805 -0.717046 -0.700862 -0.681319 -0.676174 -0.655754 -0.622186 -0.588300 -0.573508 -0.569300 -0.549940 -0.530289 -0.510468 -0.498039 -0.491985 -0.488484 -0.485360 -0.478882 -0.477326 -0.455041 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1.17441 0.81399 0.75808 0.57849 0.91002 0.97247 0.72329 0.08343 0.14747 0.20594 1.17438 0.81401 0.75252 0.56995 0.90597 0.94053 0.76523 0.02251 0.16940 0.23246 1.17439 0.81400 0.75484 0.55382 0.94649 0.90390 0.75703 0.15496 0.06738 0.22315 1.17438 0.81411 0.71927 0.88076 0.98625 0.85797 0.76965 0.38073 0.11210 0.18046 1.17441 0.81412 0.75571 0.52777 0.93166 0.91283 0.76158 0.13852 -0.01026 0.23477 1.17442 0.81413 0.75553 0.52931 0.90697 0.93952 0.75861 -0.03925 0.15478 0.23155 1.17444 0.81415 0.75878 0.53065 0.92749 0.91920 0.74858 0.08980 0.04275 0.22080 0.50717 0.19848 0.49586 0.16698 0.50468 0.20081 0.46218 0.15986 0.51613 0.23998 0.51340 0.22953 0.50898 0.17653 0.50793 0.18777 0.51512 0.24943 0.51515 0.25057 0.51486 0.24777 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 34 Br O O O O N N N N 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 0.022286 -0.179563 -0.254834 -0.207044 -0.201463 -0.424696 -0.034127 0.027798 0.017261 0.312326 0.258811 0.332379 -0.283100 0.163933 -0.495594 0.448294 -0.367581 -0.346959 -0.349965 -0.875683 -0.241110 -0.225555 -0.226636 0.294350 0.337163 0.294510 0.377957 0.243889 0.257077 0.314486 0.304294 0.235458 0.234276 0.237362 0.00000 -3.24667286e+00 -7.63338874e-01 -5.36734255e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.2522 -1.9402 -1.3642 8.5863 -159.0703 -153.6055 -143.1022 7.6537 2.4014 -0.7388 -7.1443 -1.6795 8.8238 7.6537 2.4014 -0.7388 -311.5821 -162.5440 -30.3514 -64.8776 6.0226 -9.6425 52.5258 -20.4806 -17.4679 13.6726 -11756.8905 -3505.5777 -356.0432 774.7556 13.2616 305.3116 -87.2523 133.2546 -108.1780 -2588.5208 -1988.1097 -592.4668 -20.5243 87.0358 27.7702 0 -1071.8774616 8.154E-9 3.093E-5 -5.3116186,-1.2486336,6.5602522,5.6903037,1.7854068,-0.5492646 C01 [X(C14H11Br1N4O4)] -3.2466729 -0.7633389 -0.5367343 @ -0.000003093 -0.000033782 -0.000049902 -0.000027712 0.000022067 -0.000012290 -0.000071670 0.000059828 -0.000019186 0.000011521 0.000004201 -0.000007416 0.000017126 -0.000001658 -0.000006674 -0.000023591 -0.000016516 0.000014666 0.000006565 0.000056824 -0.000037089 0.000094517 -0.000064060 0.000052165 0.000005116 -0.000013411 0.000011649 0.000081834 0.000019958 -0.000022716 -0.000007396 -0.000009374 -0.000009722 0.000044461 0.000017838 -0.000021924 -0.000001487 -0.000005073 0.000007518 -0.000102311 -0.000099002 0.000096594 -0.000016608 -0.000017194 -0.000011524 -0.000019691 0.000016851 0.000001460 0.000008587 -0.000005687 -0.000007082 -0.000028014 0.000014635 -0.000004134 -0.000010475 -0.000015305 -0.000008958 -0.000006080 0.000108176 0.000047627 -0.000010336 -0.000011729 0.000004727 0.000017175 -0.000001455 0.000003838 -0.000000052 0.000009047 0.000004798 0.000000195 0.000006392 0.000004819 -0.000002370 0.000004734 0.000004447 -0.000000840 0.000001516 -0.000001637 0.000030630 -0.000031761 0.000009673 0.000007099 -0.000008011 -0.000001053 0.000009111 0.000001324 -0.000005476 0.000004313 -0.000003365 -0.000012610 -0.000005349 0.000000330 -0.000022037 -0.000001335 -0.000003241 0.000002530 0.000000418 -0.000001306 -0.000002485 -0.000000258 -0.000001792 -0.000002598 368.07819999999975 AuxInfo=1/0/N:23,21,22,18,19,17,13,15,20,12,16,10,14,11,1,6,7,9,8,4,5,2,3/E:(2,3)(4,5)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,20.1,21.1,22.1,23.1/rA:34BrO1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;s6;s8s10;;s10;s7s12;s11;s9s15;s13s16;s12;s12;s1s14;s18;s19;s21s22;s13;s15;s17;s6;s18;s19;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000291439 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H11BrN4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 368.07819999999975 0 1 AuxInfo=1/0/N:23,21,22,18,19,17,13,15,20,12,16,10,14,11,1,6,7,9,8,4,5,2,3/E:(2,3)(4,5)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,20.1,21.1,22.1,23.1/rA:34BrO1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;s6;s8s10;;s10;s7s12;s11;s9s15;s13s16;s12;s12;s1s14;s18;s19;s21s22;s13;s15;s17;s6;s18;s19;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26139.inp" -scrdir="/scratch/" chk=000291439-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000291439 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 79 16 16 16 16 14 14 14 14 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 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 2 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 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 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| 0.000180 0.000047 0.102332 0.029236 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.273798e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1724.9171780076 253 591 253 81 81 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 34 34 34 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 0 368.07819999999975 AuxInfo=1/0/N:23,21,22,18,19,17,13,15,20,12,16,10,14,11,1,6,7,9,8,4,5,2,3/E:(2,3)(4,5)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,20.1,21.1,22.1,23.1/rA:34BrO1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;s6;s8s10;;s10;s7s12;s11;s9s15;s13s16;s12;s12;s1s14;s18;s19;s21s22;s13;s15;s17;s6;s18;s19;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.200843 0.000000 4.047518 2.277103 0.000000 9.755741 6.275374 7.175800 0.000000 9.557788 4.798421 6.315537 2.285879 0.000000 3.662455 4.231974 2.601245 6.390559 6.411593 0.000000 3.664080 5.607133 3.886571 6.963322 7.366593 1.376244 0.000000 5.158254 1.285234 1.315869 6.065384 5.032644 2.949226 4.325137 0.000000 8.998509 5.025734 6.107411 1.293780 1.291715 5.694205 6.482871 4.925298 0.000000 4.884647 3.700830 2.862732 5.037261 5.055121 1.383182 2.385704 2.547520 4.311036 0.000000 5.512267 2.376370 2.389601 4.791576 4.178786 2.466481 3.719316 1.464829 3.770750 1.443814 0.000000 3.867700 7.826598 5.836172 9.085066 9.711441 3.671582 2.399213 6.547027 8.755077 4.783990 6.102829 0.000000 5.894981 4.837007 4.289537 4.166260 4.807595 2.447629 2.797686 3.826788 3.776969 1.431759 2.461297 4.983856 0.000000 2.962015 6.375785 4.352445 8.295952 8.634431 2.327614 1.333149 5.103943 7.792829 3.591873 4.793763 1.484889 4.130728 0.000000 6.863351 2.732693 3.642656 3.633576 2.767599 3.753147 4.871942 2.447849 2.478805 2.486376 1.411678 7.269526 2.839363 6.053550 0.000000 7.564991 4.131655 4.808413 2.370024 2.376194 4.218536 5.041907 3.736309 1.475699 2.835358 2.421856 7.354928 2.432186 6.339384 1.399184 0.000000 7.155907 5.016150 5.081831 2.773988 3.661625 3.721600 4.190397 4.290281 2.502786 2.461025 2.826641 6.339723 1.392742 5.523379 2.462051 1.422848 0.000000 3.913528 8.832855 6.706934 10.460272 11.033639 4.837300 3.685683 7.575960 10.107134 6.049264 7.298537 1.423471 6.348295 2.532018 8.528319 8.692626 7.711232 0.000000 5.187033 8.416696 6.644389 8.667160 9.606475 4.199868 2.830041 7.139491 8.532049 5.010826 6.429315 1.425095 4.807586 2.524422 7.412141 7.234251 6.041090 2.449736 0.000000 2.054047 6.133983 3.898995 9.191675 9.190856 2.824297 2.503509 4.955012 8.515917 4.206036 5.085399 2.584218 5.114131 1.504420 6.467447 7.040389 6.470810 2.997497 3.865444 0.000000 5.231231 10.182652 8.091355 11.330788 12.102874 6.095591 4.843752 8.914213 11.101742 7.221155 8.537204 2.461566 7.329500 3.825467 9.703330 9.735233 8.640895 1.410955 2.823898 4.397960 0.000000 6.238364 9.821421 8.036579 9.701693 10.818057 5.601431 4.228060 8.544045 9.690566 6.375657 7.805831 2.460783 6.044961 3.817918 8.737905 8.458995 7.191221 2.824633 1.407276 5.025859 2.445523 0.000000 6.263942 10.632790 8.682592 10.995520 12.012715 6.421561 5.067680 9.348669 10.921955 7.367649 8.766081 2.847963 7.207674 4.332830 9.803619 9.639323 8.421198 2.449697 2.449093 5.247433 1.413289 1.416646 0.000000 5.826341 5.802449 4.944806 4.842151 5.785934 2.651008 2.421517 4.702662 4.670661 2.162865 3.440445 4.262020 1.091115 3.690762 3.930186 3.433980 2.170990 5.644191 3.878911 4.913128 6.496754 5.041025 6.251329 0.000000 7.496464 2.376055 3.950962 3.985374 2.448794 4.638161 5.845485 2.640392 2.702532 3.475181 2.175344 8.242721 3.932317 6.964143 1.092959 2.173933 3.455439 9.462529 8.455681 7.223813 10.679027 9.797044 10.836264 5.023134 0.000000 7.993170 6.073813 6.161423 2.426332 3.980305 4.618078 4.854489 5.382167 2.697645 3.460090 3.919216 6.788569 2.173782 6.170360 3.438151 2.174331 1.093080 8.167308 6.275123 7.261033 8.960629 7.279866 8.576967 2.532121 4.340391 0.000000 3.134725 3.757878 1.760971 7.043948 6.752438 1.042309 2.156065 2.505307 6.205779 2.050734 2.589778 4.110147 3.353465 2.637934 3.994791 4.751076 4.509794 5.075821 4.894106 2.535056 6.428111 6.282998 6.947748 3.678599 4.699725 5.484019 0.000000 3.237249 8.688807 6.476127 10.947836 11.320576 4.977181 4.041869 7.478000 10.482934 6.285318 7.405068 2.193194 6.797721 2.765399 8.711184 9.035298 8.181457 1.095472 3.450114 2.667648 2.164214 3.919441 3.433341 6.226205 9.572757 8.744298 4.993507 0.000000 5.559175 7.888940 6.326544 7.664164 8.688314 3.778937 2.500569 6.639155 7.581193 4.340733 5.770066 2.173786 3.936565 2.719653 6.628173 6.333345 5.094555 3.436509 1.093793 4.174418 3.917634 2.178457 3.444159 2.964173 7.692864 5.272490 4.626133 4.351114 0.000000 2.560628 7.090730 4.839542 10.190961 10.231097 3.868460 3.384197 5.950372 9.543677 5.243116 6.132236 2.702073 6.085512 2.174539 7.512562 8.070363 7.455243 2.659409 4.039839 1.096144 3.962503 4.990268 4.965537 5.791740 8.260304 8.201832 3.590586 2.147497 4.554908 0.000000 2.554326 5.336094 3.114535 8.898143 8.687561 2.606437 2.761229 4.223948 8.119614 3.896572 4.544944 3.466029 4.991891 2.194384 5.940551 6.660484 6.270868 4.029059 4.592603 1.101417 5.406968 5.834757 6.181144 4.994917 6.603145 7.151447 2.054241 3.721694 4.701509 1.793675 0.000000 5.636358 10.983802 8.830353 12.379849 13.103491 6.998277 5.806573 9.733494 12.125553 8.177530 9.452470 3.450067 8.356748 4.701989 10.657593 10.745102 9.679994 2.171919 3.918984 5.031846 1.095138 3.440000 2.178967 7.549368 11.608351 10.019770 7.232105 2.481363 5.012713 4.443937 6.055663 0.000000 7.236597 10.386425 8.744093 9.616605 10.930778 6.224931 4.881152 9.128150 9.746359 6.819283 8.257042 3.450618 6.274537 4.693261 9.057107 8.618739 7.279775 3.919985 2.170305 5.987309 3.438953 1.095368 2.180974 5.215580 10.136754 7.209093 7.005068 5.014796 2.508299 6.007511 6.724453 4.346924 0.000000 7.273364 11.717568 9.777617 11.831782 12.956306 7.498908 6.137303 10.433023 11.833030 8.407251 9.818315 3.943286 8.167320 5.428152 10.820278 10.591390 9.330768 3.442234 3.441355 6.314532 2.180476 2.183783 1.095327 7.172862 11.865218 9.405586 8.041152 4.334869 4.350410 5.970185 7.252074 2.513072 2.515094 0.000000 C14H11BrN4O4 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 0 368.07819999999975 AuxInfo=1/0/N:23,21,22,18,19,17,13,15,20,12,16,10,14,11,1,6,7,9,8,4,5,2,3/E:(2,3)(4,5)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,20.1,21.1,22.1,23.1/rA:34BrO1O1O1O1NN2NNC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;s6;s8s10;;s10;s7s12;s11;s9s15;s13s16;s12;s12;s1s14;s18;s19;s21s22;s13;s15;s17;s6;s18;s19;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3060385 0.1042303 0.0804364 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= 12720 NPrTT= 65842 LenC2= 10419 LenP2D= 33101. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 253 RedAO= T EigKep= 3.28D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 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= 241 241 241 241 241 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1071.29840703733 -1071.38976858180 -0.091361544475 -1065.21236652668 6.177402055128 -1071.29673992455 -6.084373397879 -1071.47731221887 -0.180572294312 -1071.79204630712 -0.314734088253 -1071.42995314653 0.362093160589 -1071.82774466538 -0.397791518852 -1071.87225865326 -0.044513987880 -1071.87561918236 -0.003360529093 -1071.87664504375 -0.001025861398 -1071.87726968962 -0.000624645866 -1071.87736894040 -0.000099250780 -1071.87738223469 -0.000013294294 -1071.87738829782 -0.000006063124 -1071.87739294506 -0.000004647246 -1071.87739460347 -0.000001658409 -1071.87739469894 -0.000000095467 -1071.87739470424 -0.000000005299 -1071.87739470513 -0.000000000893 -1071.87739470480 0.000000000331 -1071.87739470488 -0.000000000083 -1071.87739470 22 1.058248730252e+03 -5.946015360211e+03 2.090972057246e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 214093 IEndB= 214093 NGot= 402653184 MDV= 402519994 LenX= 402519994 LenY= 402455544 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652587 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 2.76D+03 3.82D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 1.39D+03 9.49D+00. 102 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 3.45D+00 1.87D-01. 102 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 3.37D-03 5.53D-03. 93 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 9.80D-07 9.06D-05. 27 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 9.89D-11 1.51D-06. 3 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 2.46D-14 2.27D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 531 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 291.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 499.371 23.505 273.337 -2.008 9.401 100.910 1096.071 60.561 662.005 -6.402 47.571 175.086 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4089.200S 2018-04-11T06:17:29.000+02:00 -18.82297 -18.82227 -18.80780 -18.80754 -14.23406 -14.21970 -14.10533 -14.07710 -10.01943 -10.00840 -9.99411 -9.99374 -9.98784 -9.96872 -9.96411 -9.95522 -9.94962 -9.93473 -9.93241 -9.93130 -9.93077 -9.93037 -1.12959 -1.11698 -0.98970 -0.97195 -0.96184 -0.86707 -0.83143 -0.80020 -0.78341 -0.77094 -0.74680 -0.71704 -0.70086 -0.68132 -0.67617 -0.65575 -0.62218 -0.58830 -0.57350 -0.56930 -0.54994 -0.53028 -0.51047 -0.49804 -0.49198 -0.48848 -0.48536 -0.47888 -0.47732 -0.45504 -0.44291 -0.43775 -0.43501 -0.43373 -0.42848 -0.41783 -0.41042 -0.39934 -0.39479 -0.39096 -0.37002 -0.36264 -0.35189 -0.33536 -0.32639 -0.30735 -0.29578 -0.29179 -0.28715 -0.27630 -0.27432 -0.26898 -0.26617 -0.26434 -0.26010 -0.25464 -0.25113 -0.24642 -0.22231 -0.16119 -0.14919 -0.12199 -0.07759 -0.07297 -0.06169 -0.05261 -0.01660 0.02075 0.02829 0.03171 0.05023 0.05822 0.06035 0.06412 0.07548 0.07993 0.09381 0.09491 0.11023 0.11698 0.11744 0.12208 0.12807 0.13003 0.13494 0.14090 0.14579 0.15530 0.16135 0.16967 0.17985 0.19063 0.19212 0.19887 0.20953 0.22081 0.22828 0.23064 0.24253 0.24547 0.25379 0.26068 0.26598 0.27463 0.28127 0.28805 0.29061 0.29510 0.30342 0.30460 0.30690 0.31824 0.32174 0.33433 0.33729 0.34092 0.34787 0.35080 0.35510 0.35815 0.36236 0.36376 0.37087 0.37392 0.37793 0.38490 0.38685 0.39614 0.39806 0.40400 0.41333 0.41931 0.42881 0.43875 0.44802 0.45594 0.46478 0.47309 0.48249 0.48370 0.48762 0.49772 0.51973 0.52643 0.53497 0.54203 0.55063 0.56243 0.57181 0.58179 0.58992 0.59226 0.59794 0.60247 0.61166 0.61210 0.63872 0.64891 0.65146 0.65985 0.66462 0.67147 0.67918 0.69424 0.70538 0.71856 0.73351 0.78533 0.79076 0.80488 0.82262 0.85281 0.86611 0.88179 0.89704 0.90789 0.92236 0.92831 0.94980 0.95881 0.97160 0.98133 1.00378 1.03243 1.04993 1.05907 1.06703 1.08747 1.09920 1.10817 1.13301 1.15128 1.18245 1.22274 1.25215 1.26144 1.30443 1.32296 1.34213 1.36401 1.40219 1.42090 1.46692 1.50859 1.55183 1.59992 1.73320 1.76804 6.31373 22.20396 22.28216 22.47601 22.51588 22.53157 22.53677 22.55049 22.58851 22.60560 22.65614 22.65790 22.66478 22.72239 22.75320 31.31574 31.34462 31.44832 31.52071 41.43796 41.44172 41.53287 41.55830 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 34 Br O O O O N N N N 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 0.022349 -0.179586 -0.254845 -0.207043 -0.201459 -0.424828 -0.034077 0.027782 0.017232 0.312539 0.258880 0.332529 -0.283118 0.163876 -0.495680 0.448348 -0.367591 -0.347115 -0.349936 -0.875773 -0.240996 -0.225664 -0.226660 0.294334 0.337162 0.294507 0.377974 0.243969 0.257008 0.314491 0.304284 0.235416 0.234321 0.237371 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 22 23 Br O O O O N N N N C C C C C C C C C C C C C C 0.022349 -0.179586 -0.254845 -0.207043 -0.201459 -0.046855 -0.034077 0.027782 0.017232 0.312539 0.258880 0.332529 0.011216 0.163876 -0.158519 0.448348 -0.073083 -0.103146 -0.092927 -0.256999 -0.005581 0.008657 0.010711 0.00000 3.10891944e+00 1.20232615e+00 -5.48702441e-01 4.99371092e+02 2.35052253e+01 2.73336762e+02 -2.00772689e+00 9.40123888e+00 1.00910056e+02 -6.4780 -2.5447 -0.0005 -0.0004 0.0006 2.6369 15.8829 28.5512 37.1968 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7449 28.5063 37.1669 40.1865 49.4069 58.0478 75.1081 81.6901 121.8984 153.0605 160.9066 164.7280 181.7097 221.2504 285.4888 304.6446 325.3875 347.2760 366.3623 386.2261 401.2594 407.9524 432.6402 447.0701 491.4060 505.0840 515.4915 520.4454 599.8739 613.7135 615.2475 650.3153 652.2459 677.5659 683.5000 694.4167 706.9643 724.7539 754.2121 756.6520 783.2106 819.9042 834.3512 849.3656 862.0780 887.1059 919.4149 931.6835 964.4139 981.2859 988.1163 996.5599 1002.7637 1009.7718 1031.0506 1050.5243 1085.8633 1101.8253 1106.4421 1124.7340 1138.5837 1168.9718 1176.3050 1195.9096 1211.4883 1219.6642 1233.3144 1298.5187 1309.5609 1323.8156 1343.9224 1363.0094 1383.0296 1390.2124 1433.8733 1444.8255 1470.4400 1482.2688 1488.6230 1514.8207 1523.0810 1582.7213 1587.1526 1609.6566 1620.0022 3063.7257 3132.1390 3139.0428 3151.1642 3157.6523 3164.0419 3174.5468 3181.0812 3188.9766 3201.0796 3202.5033 10.5920 9.9066 8.4146 5.3799 6.3627 14.6443 11.3845 8.8568 7.6784 8.5326 6.7676 7.9812 6.3348 6.8438 5.9779 7.2394 5.0735 4.6272 12.1971 5.0904 2.8851 6.5979 5.7964 4.9811 7.6568 4.2695 3.6909 5.6043 4.7777 6.2142 6.2451 7.4985 6.3472 9.0330 5.1671 1.6808 7.5414 4.9088 8.4029 4.5674 2.1085 1.2729 2.8586 1.2783 1.4322 5.3034 2.4878 1.4213 1.4091 1.5793 3.7657 3.4272 1.3331 1.3251 2.0035 2.0887 1.7882 4.0818 2.5144 1.4972 1.3796 8.6055 1.0560 1.1240 6.6825 1.1739 1.7091 2.3444 2.5786 1.5537 4.9624 7.1273 7.2750 5.0750 2.3816 5.8497 1.8533 2.3627 2.0754 5.2039 2.4121 5.5105 4.3574 5.8912 7.3595 1.0629 1.0853 1.0884 1.0936 1.1036 1.0961 1.1002 1.0898 1.0920 1.0794 1.0956 0.0015 0.0047 0.0068 0.0051 0.0092 0.0291 0.0378 0.0348 0.0672 0.1178 0.1032 0.1276 0.1232 0.1974 0.2871 0.3959 0.3165 0.3288 0.9646 0.4474 0.2737 0.6470 0.6392 0.5866 1.0894 0.6417 0.5779 0.8944 1.0129 1.3790 1.3928 1.8684 1.5909 2.4433 1.4222 0.4775 2.2207 1.5192 2.8162 1.5407 0.7621 0.5042 1.1725 0.5434 0.6271 2.4590 1.2390 0.7269 0.7722 0.8960 2.1662 2.0054 0.7898 0.7961 1.2549 1.3581 1.2423 2.9196 1.8136 1.1159 1.0537 6.9284 0.8609 0.9471 5.7787 1.0289 1.5316 2.3291 2.6055 1.6042 5.2807 7.8014 8.1987 5.7790 2.8850 7.1947 2.3610 3.0586 2.7097 7.0356 3.2968 8.1329 6.4671 8.9933 11.3796 5.8779 6.2729 6.3188 6.3982 6.4834 6.4650 6.5327 6.4975 6.5428 6.5166 6.6206 0.0752 0.5386 0.6082 0.1703 0.2170 0.1243 0.4629 2.7753 3.4429 1.8420 2.2539 3.4427 0.3487 1.6253 2.6750 0.2484 0.2397 5.8886 1.2480 8.8252 2.6690 8.9896 3.8872 5.6426 8.6605 32.2643 6.4865 9.5208 28.3653 0.5458 1.0691 13.6511 9.6947 5.6323 7.4065 52.5142 8.5382 2.8828 30.9671 4.7264 46.6286 95.0872 21.4916 1.5272 27.1408 4.4971 41.8136 4.0152 24.5179 1.3424 3.6224 64.7036 1.1834 0.3702 3.9553 25.2227 19.6199 55.2459 41.0443 8.6784 80.2945 330.8338 0.7140 8.7764 610.3633 30.7233 117.4829 44.3453 12.0339 14.2551 355.8664 50.1523 0.7027 73.3355 13.7515 0.9522 47.6303 32.2814 149.7308 56.5716 19.1955 35.5349 133.3583 20.7337 455.6307 8.3777 2.9995 1.2898 18.3814 1.6594 26.1619 23.8859 3.4028 20.1338 67.4078 3.0905 35 8 8 8 8 7 7 7 7 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 -0.08 0.05 0.15 0.01 0.05 -0.32 0.01 0.04 -0.25 0.03 -0.08 0.26 0.03 -0.05 0.09 0.02 0.00 -0.08 0.02 0.00 -0.07 0.01 0.03 -0.23 0.03 -0.06 0.14 0.02 -0.01 -0.05 0.02 0.00 -0.11 0.02 -0.01 -0.05 0.02 -0.03 0.06 0.02 -0.02 -0.02 0.02 -0.01 -0.05 0.03 -0.04 0.07 0.03 -0.04 0.12 0.00 -0.01 0.07 0.04 -0.02 -0.21 0.03 -0.04 0.07 0.00 0.00 0.04 0.04 -0.01 -0.24 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