Gaussian 09 GINC-KIMIK2020 CBGUSER 000284118 EM64L-G09RevD.01 30-Mar-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 316.10959999999983 0 1 AuxInfo=1/0/N:18,17,15,13,14,11,12,16,10,9,8,7,1,6,5,3,4,2/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:27BrSO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;;s2;s2;s5s7;s6s8;s7;s9;s8;s11;s10;s1s12s14;s13;s15s17;s11;s12;s13;s14;s15;s17;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12728.inp" -scrdir="/scratch/" chk=000284118.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 000284118 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 79 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 4 5 6 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 17 17 18 16 7 8 5 5 9 10 26 27 9 11 10 13 12 15 14 19 16 20 17 21 16 22 18 23 18 24 25 1.9023 1.7553 1.75 1.2175 1.2351 1.4638 1.4023 1.0094 1.0126 1.4051 1.403 1.4108 1.3984 1.4095 1.4201 1.3902 1.0948 1.3877 1.0971 1.3932 1.0928 1.41 1.0941 1.3885 1.0862 1.405 1.0864 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 3 3 4 10 10 26 2 2 9 2 2 10 5 5 7 6 6 8 7 7 14 9 9 16 8 8 17 11 11 16 10 10 18 1 1 12 13 13 18 15 15 17 2 5 5 5 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 8 4 9 9 26 27 27 9 11 11 10 13 13 7 12 12 8 15 15 14 19 19 16 20 20 17 21 21 16 22 22 18 23 23 12 14 14 18 24 24 17 25 25 103.6535 124.7081 119.6227 115.6689 117.3254 118.2404 113.0092 115.2385 125.275 119.4859 120.6921 118.7027 120.4252 118.0144 120.714 121.2715 121.3111 119.5053 119.0353 119.79 120.0937 120.1154 118.0907 119.5564 122.3529 120.2545 119.8928 119.8523 120.0042 120.0021 119.9937 119.68 120.0599 120.2587 119.5147 119.1281 121.3572 119.6346 120.3957 119.9693 120.9687 119.6411 119.3902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 3 3 4 4 26 26 27 27 2 2 11 11 2 2 9 9 2 2 13 13 2 2 10 10 5 5 7 7 6 6 8 8 7 7 19 19 9 9 20 20 8 8 21 21 11 11 22 22 10 10 23 23 13 13 24 24 2 2 2 2 5 5 5 5 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 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 7 7 8 8 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 9 11 10 13 7 12 7 12 8 15 8 15 5 12 5 12 14 19 14 19 6 15 6 15 17 21 17 21 16 20 16 20 18 23 18 23 16 22 16 22 1 14 1 14 18 24 18 24 1 12 1 12 17 25 17 25 15 25 15 25 179.5009 -0.2197 87.1936 -97.6614 -179.4349 0.5914 0.7735 -179.2002 163.3765 -21.0942 22.395 -162.0757 0.5606 -179.4659 -179.7015 0.272 179.5629 -0.7802 -0.1468 179.5101 -9.8759 174.5743 175.0629 -0.487 -174.9037 4.8774 0.2547 -179.9643 179.7782 -0.2126 -0.1946 179.8146 -175.1754 4.3832 0.4562 -179.9853 -0.0477 179.9221 -179.7046 0.2653 -179.9642 -0.0048 0.0263 179.9858 0.0132 179.7821 -179.7679 0.001 -179.9148 0.1256 0.1153 -179.8442 -0.1965 179.914 -179.7541 0.3564 -0.041 179.8487 -179.8109 0.0788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8385 NPrTT= 42294 LenC2= 7611 LenP2D= 24747. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 207 RedAO= T EigKep= 5.35D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00807 0.00950 0.01081 0.01591 0.01634 0.01778 0.01837 0.01861 0.01934 0.01972 0.02030 0.02038 0.02066 0.02084 0.02100 0.02109 0.02126 0.02130 0.02145 0.02159 0.02165 0.02227 0.03271 0.09602 0.15333 0.15868 0.15985 0.16000 0.16000 0.16001 0.16002 0.16015 0.16047 0.18082 0.18689 0.21998 0.22480 0.22616 0.23568 0.24280 0.24848 0.24990 0.25001 0.25040 0.25616 0.26114 0.26778 0.29989 0.33912 0.34107 0.34350 0.34446 0.34661 0.34778 0.35236 0.35291 0.37823 0.40326 0.40934 0.41453 0.43383 0.44118 0.44292 0.44711 0.45087 0.45693 0.45799 0.46323 0.46655 0.47045 0.47722 0.48477 0.77205 0.90632 0.99838 RFO step: Lambda=-9.36592292D-08. 1 2 0.00116132 0.00000049 0.00000027 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 3.69604 3.49064 3.50173 2.44168 2.44964 2.78881 2.62236 1.91974 1.92543 2.69580 2.68333 2.70697 2.66943 2.68100 2.70082 2.65615 2.06712 2.64205 2.06460 2.66757 2.06984 2.67334 2.06662 2.65800 2.07251 2.67855 2.06723 2.07119 1.76101 2.15661 2.07250 2.05408 2.10638 2.09163 2.07622 2.14368 2.10104 2.03844 2.09045 2.07943 2.10899 2.12923 2.02403 2.12993 2.11798 2.10956 2.05558 2.12872 2.07481 2.07964 2.07762 2.06309 2.14247 2.10722 2.07322 2.10274 2.08570 2.09287 2.10462 2.10822 2.07827 2.09668 2.08954 2.08767 2.10597 2.07419 2.10088 2.10811 2.11199 2.07959 2.09158 -3.11112 0.03919 1.54463 -1.69590 3.12288 -0.01739 -0.01698 3.12593 3.11104 -0.04242 0.11434 -3.03912 0.00901 -3.13399 -3.14101 -0.00081 3.13431 -0.00128 0.00092 -3.13467 -0.09229 3.06082 -3.13324 0.01987 -3.06090 0.08243 -0.01932 3.12401 3.13999 -0.00195 -0.00028 3.14097 -3.13838 0.01015 -0.00824 3.14029 0.00007 -3.14077 3.13564 -0.00520 -3.14043 0.00132 0.00153 -3.13991 0.00647 -3.14014 -3.13689 -0.00031 3.14052 -0.00123 -0.00183 3.13961 -0.00418 -3.13831 3.13041 -0.00372 0.00522 3.13930 -3.13133 0.00275 -0.00001 0.00000 -0.00002 0.00003 0.00009 0.00005 -0.00001 -0.00004 -0.00003 -0.00005 -0.00001 0.00005 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00004 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00007 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00006 -0.00004 -0.00003 0.00002 -0.00001 -0.00001 -0.00004 -0.00002 0.00005 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00003 -0.00007 0.00005 0.00003 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00007 -0.00005 -0.00002 0.00000 0.00002 -0.00005 -0.00004 -0.00001 0.00005 0.00001 -0.00004 0.00003 0.00004 0.00001 -0.00005 0.00003 -0.00001 -0.00002 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00025 0.00042 0.00039 0.00004 -0.00001 0.00007 0.00002 -0.00028 -0.00012 0.00000 0.00016 0.00006 0.00012 -0.00017 -0.00011 -0.00012 -0.00008 0.00011 0.00015 0.00010 -0.00005 0.00013 -0.00002 0.00004 0.00004 0.00001 0.00001 0.00010 0.00004 0.00004 -0.00001 -0.00013 -0.00012 0.00003 0.00004 -0.00004 0.00000 -0.00007 -0.00003 -0.00005 0.00004 0.00001 0.00010 -0.00001 -0.00002 -0.00001 -0.00001 0.00005 -0.00004 0.00001 -0.00008 -0.00003 0.00001 -0.00004 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00006 0.00002 -0.00010 0.00004 0.00013 0.00021 -0.00013 -0.00013 -0.00011 -0.00012 -0.00001 0.00011 -0.00001 -0.00010 0.00000 0.00001 0.00004 0.00006 -0.00003 -0.00008 0.00001 -0.00002 -0.00003 -0.00004 -0.00001 -0.00002 -0.00001 -0.00002 -0.00017 -0.00001 0.00004 -0.00004 0.00004 -0.00004 0.00020 0.00024 -0.00006 -0.00019 0.00005 0.00002 -0.00007 -0.00020 -0.00004 0.00025 0.00003 0.00001 -0.00003 0.00009 -0.00010 0.00001 -0.00011 0.00005 0.00006 0.00006 -0.00009 0.00002 -0.00001 -0.00006 0.00007 0.00004 -0.00008 0.00004 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00002 -0.00001 0.00011 0.00047 0.00045 0.00047 -0.00061 -0.00074 -0.00047 -0.00061 0.00117 0.00178 -0.00047 0.00013 0.00000 0.00014 -0.00035 -0.00020 -0.00013 -0.00011 0.00021 0.00023 0.00048 -0.00011 0.00046 -0.00013 0.00009 0.00005 0.00011 0.00007 0.00020 0.00016 0.00006 0.00002 -0.00050 -0.00032 0.00008 0.00026 -0.00007 -0.00003 -0.00010 -0.00005 -0.00008 0.00008 -0.00004 0.00013 -0.00005 -0.00001 -0.00001 0.00003 0.00009 -0.00008 0.00005 -0.00012 -0.00002 -0.00002 -0.00020 -0.00020 0.00001 0.00000 -0.00003 -0.00003 -0.00005 0.00000 -0.00010 0.00003 0.00010 0.00014 -0.00008 -0.00010 -0.00009 -0.00010 -0.00001 0.00011 -0.00001 -0.00007 0.00000 0.00001 0.00004 0.00006 -0.00003 -0.00007 0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00020 0.00006 -0.00001 -0.00005 0.00004 -0.00002 0.00015 0.00020 -0.00007 -0.00013 0.00006 -0.00002 -0.00004 -0.00016 -0.00003 0.00019 0.00005 0.00000 -0.00004 0.00005 -0.00007 0.00001 -0.00010 0.00004 0.00006 0.00005 -0.00006 0.00002 0.00000 -0.00005 0.00005 0.00004 -0.00007 0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00012 0.00073 0.00088 0.00086 -0.00057 -0.00076 -0.00040 -0.00059 0.00089 0.00165 -0.00048 0.00029 0.00006 0.00027 -0.00052 -0.00032 -0.00025 -0.00019 0.00032 0.00038 0.00058 -0.00016 0.00059 -0.00015 0.00013 0.00009 0.00013 0.00008 0.00029 0.00020 0.00010 0.00001 -0.00063 -0.00044 0.00011 0.00030 -0.00011 -0.00003 -0.00017 -0.00009 -0.00013 0.00012 -0.00003 0.00022 -0.00006 -0.00003 -0.00001 0.00002 0.00013 -0.00012 0.00005 -0.00020 -0.00005 -0.00001 -0.00024 -0.00021 0.00002 -0.00001 -0.00001 -0.00005 3.69599 3.49063 3.50164 2.44171 2.44974 2.78895 2.62228 1.91964 1.92534 2.69569 2.68332 2.70708 2.66942 2.68093 2.70083 2.65616 2.06715 2.64211 2.06457 2.66750 2.06985 2.67332 2.06660 2.65796 2.07250 2.67853 2.06721 2.07117 1.76081 2.15667 2.07249 2.05402 2.10642 2.09161 2.07637 2.14388 2.10097 2.03830 2.09051 2.07940 2.10895 2.12907 2.02400 2.13012 2.11803 2.10956 2.05554 2.12877 2.07474 2.07966 2.07752 2.06314 2.14253 2.10727 2.07316 2.10276 2.08570 2.09281 2.10467 2.10826 2.07820 2.09670 2.08954 2.08769 2.10596 2.07420 2.10086 2.10812 2.11198 2.07961 2.09157 -3.11099 0.03992 1.54550 -1.69503 3.12231 -0.01815 -0.01738 3.12534 3.11192 -0.04077 0.11386 -3.03883 0.00907 -3.13372 -3.14153 -0.00113 3.13406 -0.00147 0.00124 -3.13429 -0.09171 3.06066 -3.13265 0.01972 -3.06076 0.08252 -0.01919 3.12409 3.14028 -0.00175 -0.00018 3.14097 -3.13901 0.00971 -0.00813 3.14059 -0.00004 -3.14080 3.13547 -0.00529 -3.14056 0.00144 0.00150 -3.13969 0.00641 -3.14017 -3.13690 -0.00030 3.14065 -0.00135 -0.00178 3.13941 -0.00423 -3.13832 3.13017 -0.00393 0.00524 3.13929 -3.13134 0.00271 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000019 0.003905 0.001161 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.417142e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 4 5 6 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 17 17 18 16 7 8 5 5 9 10 26 27 9 11 10 13 12 15 14 19 16 20 17 21 16 22 18 23 18 24 25 1.9559 1.8472 1.853 1.2921 1.2963 1.4758 1.3877 1.0159 1.0189 1.4266 1.42 1.4325 1.4126 1.4187 1.4292 1.4056 1.0939 1.3981 1.0925 1.4116 1.0953 1.4147 1.0936 1.4066 1.0967 1.4174 1.0939 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 3 3 4 10 10 26 2 2 9 2 2 10 5 5 7 6 6 8 7 7 14 9 9 16 8 8 17 11 11 16 10 10 18 1 1 12 13 13 18 15 15 17 2 5 5 5 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 8 4 9 9 26 27 27 9 11 11 10 13 13 7 12 12 8 15 15 14 19 19 16 20 20 17 21 21 16 22 22 18 23 23 12 14 14 18 24 24 17 25 25 100.8984 123.5644 118.7457 117.6899 120.6867 119.8415 118.9586 122.8238 120.3806 116.7938 119.7739 119.1423 120.836 121.9958 115.9685 122.0357 121.3512 120.8692 117.7763 121.9665 118.8778 119.1547 119.0387 118.2065 122.7547 120.735 118.7868 120.4781 119.5019 119.9124 120.5857 120.7922 119.0759 120.1307 119.722 119.6148 120.6632 118.8423 120.3715 120.7856 121.0081 119.1516 119.8389 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 7 7 3 3 4 4 26 26 27 27 2 2 11 11 2 2 9 9 2 2 13 13 2 2 10 10 5 5 7 7 6 6 8 8 7 7 19 19 9 9 20 20 8 8 21 21 11 11 22 22 10 10 23 23 13 13 24 2 2 2 2 5 5 5 5 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 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 7 7 8 8 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 9 11 10 13 7 12 7 12 8 15 8 15 5 12 5 12 14 19 14 19 6 15 6 15 17 21 17 21 16 20 16 20 18 23 18 23 16 22 16 22 1 14 1 14 18 24 18 24 1 12 1 12 17 25 17 25 15 25 15 -178.2539 2.2453 88.5006 -97.1677 178.9279 -0.9964 -0.9731 179.1026 178.2493 -2.4307 6.5512 -174.1288 0.5161 -179.5643 -179.9664 -0.0467 179.5826 -0.0732 0.0525 -179.6032 -5.2876 175.3721 -179.5214 1.1383 -175.3764 4.7231 -1.1067 178.9928 179.908 -0.1117 -0.0162 179.964 -179.8158 0.5816 -0.4721 179.9252 0.0041 -179.9529 179.659 -0.298 -179.9331 0.0757 0.0876 -179.9035 0.3709 -179.9168 -179.7304 -0.018 179.9385 -0.0704 -0.1048 179.8863 -0.2393 -179.8119 179.3592 -0.2134 0.2992 179.8689 -179.4119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.10959999999983 AuxInfo=1/0/N:18,17,15,13,14,11,12,16,10,9,8,7,1,6,5,3,4,2/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:27BrSO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;;s2;s2;s5s7;s6s8;s7;s9;s8;s11;s10;s1s12s14;s13;s15s17;s11;s12;s13;s14;s15;s17;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.444599 0.000000 5.455563 4.066413 0.000000 6.416854 2.222927 2.172544 0.000000 5.348465 2.856440 1.217454 1.235076 0.000000 7.355794 3.057015 6.297493 4.736530 5.190526 0.000000 4.694498 1.755337 3.565514 2.661874 2.459504 3.582259 0.000000 7.165669 1.750020 5.773052 3.966107 4.555818 2.452126 2.755722 0.000000 4.163496 2.675579 2.320941 2.287902 1.463828 4.670149 1.405077 4.060664 0.000000 7.615281 2.751955 6.590155 4.838058 5.395170 1.402285 3.535364 1.410785 4.834190 0.000000 4.171298 2.809678 4.742653 4.064641 3.750277 3.683578 1.403041 3.029981 2.425578 3.552706 0.000000 2.853989 4.015238 2.789748 3.577244 2.497414 5.630914 2.452951 5.207108 1.409488 5.877990 2.827378 0.000000 7.756760 2.714545 6.571488 4.791648 5.383369 3.725233 3.607576 1.398407 4.880960 2.438035 3.704030 5.957348 0.000000 2.866723 4.077151 4.983255 4.891379 4.248710 4.812166 2.416464 4.416412 2.785367 4.844531 1.390202 2.439293 5.006176 0.000000 8.592233 4.060355 7.980988 6.205221 6.777363 2.438182 4.794877 2.439644 6.150000 1.420127 4.556081 7.117759 2.808461 5.762586 0.000000 1.902287 4.542613 4.172708 4.686609 3.750066 5.668363 2.792365 5.325714 2.398798 5.858971 2.425134 1.387671 5.985825 1.410019 6.931499 0.000000 8.697966 4.016551 7.942213 6.147885 6.745348 4.214631 4.827919 2.420679 6.164614 2.814824 4.657238 7.161126 1.393178 5.881255 2.431002 7.018620 0.000000 9.074939 4.539034 8.554500 6.741198 7.337613 3.702586 5.310248 2.792524 6.699290 2.428469 5.012418 7.663999 2.418848 6.210311 1.388507 7.433142 1.405023 0.000000 5.024689 3.005269 5.701633 4.721587 4.627648 3.291397 2.169677 2.560634 3.420335 2.904194 1.094797 3.922155 3.102403 2.158365 3.671677 3.419720 3.816428 4.052986 0.000000 3.001691 4.844582 2.499561 3.933425 2.715406 6.552741 3.439139 6.184222 2.171586 6.873396 3.924231 1.097081 6.935833 3.446221 8.152144 2.181416 8.181693 8.715890 5.019014 0.000000 7.693793 2.846701 6.286270 4.604882 5.166227 4.609388 3.664870 2.161715 4.762929 3.427067 3.909305 5.823067 1.092809 5.119236 3.901262 5.949904 2.156583 3.410504 3.523902 6.730128 0.000000 2.970067 4.964013 6.057604 5.961248 5.342822 5.291444 3.409942 5.001777 3.879447 5.276561 2.156594 3.424232 5.467674 1.094119 5.979318 2.174324 6.133480 6.361175 2.486607 4.345999 5.650940 0.000000 9.129759 4.926883 8.713395 6.985847 7.534744 2.670851 5.577133 3.426552 6.892301 2.177588 5.264926 7.797079 3.894636 6.371333 1.086190 7.551057 3.414898 2.151213 4.382102 8.822051 4.987433 6.499335 0.000000 9.316561 4.869986 8.660185 6.903564 7.493063 5.300807 5.636726 3.407389 6.925406 3.901251 5.428874 7.877882 2.157080 6.570713 3.410544 7.703086 1.086447 2.163221 4.604248 8.881389 2.486872 6.758686 4.305480 0.000000 9.937168 5.629805 9.643330 7.828786 8.426780 4.583029 6.363881 3.883846 7.760434 3.418644 5.967472 8.680530 3.404082 7.090948 2.148928 8.368009 2.161059 1.091356 4.953715 9.745008 4.306617 7.125367 2.475617 2.483350 0.000000 8.102180 4.021699 7.138009 5.597935 6.074738 1.009385 4.563901 3.328978 5.597664 2.069967 4.593145 6.504904 4.500982 5.633675 2.615933 6.499751 4.768917 3.993205 4.142573 7.398246 5.455230 6.018108 2.431654 5.838761 4.706265 0.000000 7.085481 2.637137 5.466828 3.944701 4.412203 1.012617 3.203188 2.663904 4.075923 2.082207 3.636436 5.105704 4.049623 4.733098 3.329005 5.359913 4.796189 4.498908 3.541334 5.935152 4.770264 5.382946 3.646104 5.870184 5.446411 1.686210 0.000000 0.4890460 0.1580040 0.1302969 -9.98178 -9.98133 -9.97227 -9.96281 -9.94963 -9.94713 -9.94161 -9.92178 -9.91366 -9.91295 -9.91010 -9.90213 -7.71913 -5.74192 -5.73539 -5.72921 -1.17699 -1.01014 -0.86231 -0.84900 -0.80228 -0.78417 -0.75876 -0.74789 -0.70134 -0.67873 -0.66914 -0.63838 -0.58849 -0.56708 -0.55139 -0.54841 -0.50963 -0.50912 -0.48469 -0.47940 -0.47429 -0.46570 -0.45042 -0.43245 -0.42405 -0.40791 -0.40158 -0.39491 -0.38305 -0.37204 -0.36244 -0.35080 -0.33445 -0.32988 -0.32028 -0.31527 -0.28790 -0.28511 -0.27160 -0.27149 -0.26321 -0.25917 -0.24596 -0.22113 -0.21440 -0.18890 -0.12744 -0.06815 -0.05479 -0.05107 -0.04673 -0.03117 0.03541 0.03596 0.04247 0.04958 0.05863 0.06206 0.07681 0.09622 0.10273 0.11037 0.12073 0.12835 0.13003 0.13287 0.14044 0.15321 0.16007 0.16604 0.18552 0.19579 0.20784 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.11458 -18.80418 -18.80091 -14.22518 -14.01643 -9.98178 -9.98133 -9.97227 -9.96281 -9.94963 -9.94713 -9.94161 -9.92178 -9.91366 -9.91295 -9.91010 -9.90213 -7.71913 -5.74192 -5.73539 -5.72921 -1.17699 -1.01014 -0.86231 -0.84900 -0.80228 -0.78417 -0.75876 -0.74789 -0.70134 -0.67873 -0.66914 -0.63838 -0.58849 -0.56708 -0.55139 -0.54841 -0.50963 -0.50912 -0.48469 -0.47940 -0.47429 -0.46570 -0.45042 -0.43245 -0.42405 -0.40791 -0.40158 -0.39491 -0.38305 -0.37204 -0.36244 -0.35080 -0.33445 -0.32988 -0.32028 -0.31527 -0.28790 -0.28511 -0.27160 -0.27149 -0.26321 -0.25917 -0.24596 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-0.00941 -0.01969 0.00015 0.00446 -0.01375 0.02781 0.00160 -0.00575 0.03132 -0.00679 -0.00960 -0.01645 0.00846 -0.00443 -0.03655 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.21363 0.79378 1.11687 1.19276 1.36036 0.30829 0.37227 0.54317 0.01400 0.01783 0.01818 0.74113 1.22718 0.98002 1.00445 1.09388 0.87998 1.78986 1.79758 1.80760 0.21152 0.21075 0.20910 0.59912 0.69375 0.81991 0.28268 0.47371 0.82029 1.13259 0.85893 0.98191 0.90624 0.99046 1.30848 1.05210 0.20945 0.39108 0.34600 1.13264 0.85883 0.98406 0.92487 1.04024 1.22601 1.08074 0.17800 0.36763 0.37768 1.15946 0.83054 0.89649 0.56628 0.96652 1.02461 1.00136 0.04327 0.20034 0.28990 1.15913 0.83122 0.82284 0.77691 1.04493 1.14568 0.94498 0.28087 0.45603 0.17830 1.17432 0.81385 0.74325 0.67520 0.89530 0.93444 0.79954 0.04066 0.11439 0.26959 1.17419 0.81393 0.73037 0.60091 0.87905 0.86398 0.92670 0.07140 0.16093 0.15594 1.17428 0.81389 0.76175 0.34161 0.94022 0.79369 0.87530 -0.32752 -0.01362 0.18833 1.17442 0.81392 0.76810 0.32331 0.90024 0.82010 0.84365 -0.12576 0.06341 -0.00559 1.17433 0.81402 0.75588 0.50232 0.95610 0.89822 0.77914 0.09318 -0.09832 0.20522 1.17434 0.81399 0.75481 0.53730 0.94954 0.90855 0.77306 0.16198 0.03206 0.19028 1.17440 0.81401 0.75764 0.50264 0.89600 0.79832 0.92144 0.07571 0.20896 0.08155 1.17440 0.81401 0.75843 0.53674 0.89933 0.95800 0.75826 -0.07402 0.18093 0.20237 1.17430 0.81410 0.74720 0.52098 0.88149 0.83123 0.93344 0.13365 0.22562 0.13010 1.17442 0.81402 0.74532 0.65720 0.85081 0.88336 0.83799 -0.01291 -0.01320 0.26758 1.17434 0.81418 0.75091 0.50596 0.88302 0.81691 0.93563 0.04783 0.18503 0.14761 1.17441 0.81412 0.75796 0.51645 0.90075 0.79412 0.91922 0.15374 0.20233 -0.03218 0.50784 0.21253 0.50204 0.19710 0.51595 0.22802 0.51122 0.22921 0.51887 0.24974 0.51909 0.24489 0.51814 0.25280 0.50343 0.19941 0.49650 0.19612 3.4531 -3.6406 -0.5695 5.0500 -117.5441 -131.3084 -110.8578 1.6460 -5.8298 1.4019 2.3593 -11.4049 9.0457 1.6460 -5.8298 1.4019 167.7666 19.4662 12.5591 55.7247 -18.2870 0.8358 69.2374 29.5159 19.6678 -7.3149 -5648.1541 -2061.5992 -617.8262 -408.5804 -385.4094 -253.7752 60.3658 -372.8991 38.7852 -1383.5152 -1004.0771 -470.3965 39.1479 -152.9432 -132.6400 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 0 316.10959999999983 AuxInfo=1/0/N:18,17,15,13,14,11,12,16,10,9,8,7,1,6,5,3,4,2/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:27BrSO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;;s2;s2;s5s7;s6s8;s7;s9;s8;s11;s10;s1s12s14;s13;s15s17;s11;s12;s13;s14;s15;s17;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.656778 0.000000 5.364950 4.515241 0.000000 6.539017 2.683454 2.280766 0.000000 5.357322 3.223849 1.292082 1.296295 0.000000 7.499619 3.106258 6.629657 5.152065 5.474500 0.000000 4.809939 1.847166 3.691549 2.834762 2.538494 3.709155 0.000000 7.213926 1.853038 6.226048 4.533084 4.943737 2.458883 2.853082 0.000000 4.240195 2.881633 2.383579 2.374071 1.475774 4.827916 1.426555 4.234898 0.000000 7.617760 2.849905 6.978962 5.369288 5.734709 1.387693 3.634160 1.432466 4.975728 0.000000 4.241876 2.842766 4.807247 4.248692 3.802668 3.780085 1.419957 2.976243 2.424373 3.530807 0.000000 2.914036 4.207654 2.722210 3.627495 2.454438 5.763631 2.488969 5.315919 1.418724 5.947316 2.819949 0.000000 7.753701 2.824650 7.058672 5.388156 5.796309 3.746497 3.704582 1.412603 5.058820 2.474234 3.625723 6.055204 0.000000 2.925967 4.166631 4.993059 5.056877 4.282249 4.899232 2.470873 4.356802 2.808332 4.780115 1.405572 2.444055 4.897449 0.000000 8.480203 4.165703 8.358077 6.762457 7.112786 2.450211 4.879338 2.450058 6.264299 1.429214 4.496484 7.131069 2.823165 5.615677 0.000000 1.955859 4.701068 4.120289 4.797254 3.745034 5.781265 2.854112 5.351588 2.427575 5.853877 2.436253 1.398114 5.976064 1.414670 6.843997 0.000000 8.600423 4.150452 8.416986 6.771667 7.156412 4.256125 4.932078 2.454852 6.326782 2.868437 4.575415 7.217258 1.411616 5.718190 2.457969 6.947251 0.000000 8.924583 4.667342 8.979286 7.349645 7.714108 3.734145 5.404926 2.817463 6.831250 2.465614 4.932560 7.679624 2.435609 6.026166 1.406551 7.323710 1.417427 0.000000 5.086738 2.951686 5.792130 4.933032 4.699475 3.364388 2.170967 2.382928 3.419534 2.817223 1.093872 3.913737 2.889626 2.161076 3.560694 3.424147 3.628462 3.900623 0.000000 3.059937 5.042801 2.319583 3.897824 2.606855 6.680301 3.458903 6.311230 2.161399 6.951667 3.911730 1.092538 7.059887 3.450946 8.175449 2.191174 8.261886 8.747922 5.005586 0.000000 7.729939 2.919538 6.790852 5.161944 5.576903 4.620517 3.741612 2.164559 4.944065 3.456491 3.825719 5.942625 1.095314 5.029493 3.918341 5.966228 2.181932 3.435713 3.307048 6.882518 0.000000 3.034091 5.011052 6.059117 6.130790 5.375768 5.337199 3.455145 4.857424 3.901921 5.129145 2.169029 3.435370 5.249060 1.093609 5.720299 2.184417 5.832793 6.038128 2.483845 4.362058 5.461096 0.000000 8.996601 5.031751 9.056851 7.520894 7.846202 2.684303 5.664130 3.445329 6.994250 2.183788 5.227928 7.795146 3.919863 6.233753 1.096727 7.454604 3.449879 2.174830 4.325716 8.823525 5.015032 6.255092 0.000000 9.190837 5.002719 9.145476 7.528248 7.908770 5.350035 5.737710 3.446014 7.086091 3.962347 5.341935 7.927566 2.179646 6.391137 3.450033 7.615752 1.093930 2.189297 4.419170 8.957963 2.520265 6.431853 4.354192 0.000000 9.729251 5.763010 10.059604 8.445446 8.799635 4.611290 6.457182 3.913465 7.881966 3.451673 5.884796 8.672056 3.431222 6.880060 2.163693 8.224177 2.180902 1.096025 4.817458 9.750794 4.347276 6.763095 2.490995 2.522696 0.000000 8.051504 4.114240 7.425095 6.035057 6.327728 1.015884 4.627167 3.380276 5.679562 2.096809 4.576335 6.515647 4.567094 5.560620 2.663322 6.452705 4.852240 4.061478 4.120524 7.407837 5.513088 5.883050 2.463317 5.931394 4.764533 0.000000 7.169184 2.631938 5.751828 4.286744 4.632867 1.018892 3.223243 2.664377 4.154876 2.090685 3.623236 5.168747 4.067132 4.735729 3.368886 5.399994 4.846117 4.551190 3.498691 6.001598 4.766279 5.353588 3.696176 5.925036 5.500669 1.752850 0.000000 0.4349920 0.1575006 0.1260157 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= 202 202 202 202 202 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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= 8385 NPrTT= 42294 LenC2= 7550 LenP2D= 24386. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 207 RedAO= T EigKep= 5.86D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 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= 201 201 202 202 202 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1132.53519684634 -1132.20004581658 0.335151029769 -1129.55921649371 2.640829322870 -1132.66683207533 -3.107615581629 -1131.59852456686 1.068307508475 -1132.91496443369 -1.316439866829 -1132.92705586033 -0.012091426647 -1132.93369291971 -0.006637059370 -1132.93911452646 -0.005421606750 -1132.93971835155 -0.000603825099 -1132.93976280506 -0.000044453507 -1132.93977220115 -0.000009396090 -1132.93977515240 -0.000002951253 -1132.93977639458 -0.000001242173 -1132.93977660147 -0.000000206891 -1132.93977661694 -0.000000015472 -1132.93977661885 -0.000000001915 -1132.93977661914 -0.000000000289 -1132.93977661911 0.000000000030 -1132.93977662 19 1.120976329504e+03 -5.361545276368e+03 1.754260862943e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=236387143. IVT= 149635 IEndB= 149635 NGot= 939524096 MDV= 707636306 LenX= 707636306 LenY= 707593016 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= 21528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.35856758e+00 -1.43233514e+00 -2.24048446e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.015828125 -0.013349166 -0.000946426 0.031557591 0.031067095 0.000671062 -0.092427375 0.031573470 -0.020327817 0.042751748 0.064096677 -0.002922256 0.001700632 -0.067105330 0.009984604 0.003551634 0.005650964 0.002856358 -0.006677953 0.000814041 -0.001997317 0.017039689 -0.024046395 0.008571132 -0.008628683 -0.012896284 0.000433224 0.003574159 -0.009756805 -0.013320258 0.009371535 -0.004479188 0.001940075 -0.008044822 0.013484480 -0.003347138 -0.000663981 0.002457800 0.007983810 -0.000801952 -0.010599207 0.001603960 -0.003334863 0.002048418 -0.005902151 0.005432600 0.000938301 0.000871063 0.006815586 -0.001863340 0.010490648 0.009753412 -0.003829265 0.007118363 -0.000426680 0.001172947 0.000043753 0.002569540 -0.000164267 0.000525616 -0.002140701 0.001382578 0.000139472 -0.000198751 0.000115869 -0.000139403 0.003156715 -0.002899063 -0.005510723 0.001463601 -0.000111635 0.005432761 0.002902675 -0.001459693 0.000405831 0.007396859 -0.006498370 -0.005814797 -0.009864091 0.004255370 0.001156557 0.092427375 0.017838562 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1132.98386716278 -1132.98387991628 -0.000012753500 -1132.98387632934 0.000003586942 -1132.98387996429 -0.000003634952 -1132.98388019344 -0.000000229151 -1132.98388019710 -0.000000003659 -1132.98388019936 -0.000000002254 -1132.98388019939 -0.000000000031 -1132.98388019940 -0.000000000015 -1132.98388020 9 1.119577093073e+03 -5.287241316395e+03 1.717971762127e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=236387143. IVT= 149635 IEndB= 149635 NGot= 939524096 MDV= 707636306 LenX= 707636306 LenY= 707593016 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= 21528 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.125089 -18.806291 -18.803084 -14.215244 -14.024472 -9.992605 -9.987677 -9.983684 -9.975224 -9.951826 -9.951372 -9.944738 -9.943469 -9.924447 -9.922786 -9.918978 -9.911773 -7.724969 -5.748108 -5.742576 -5.735040 -1.113576 -0.958161 -0.863075 -0.839985 -0.788259 -0.779613 -0.752435 -0.737912 -0.698280 -0.679545 -0.666972 -0.639171 -0.585659 -0.570442 -0.554082 -0.544687 -0.501214 -0.490012 -0.484092 -0.473837 -0.469462 -0.463636 -0.443538 -0.432671 -0.423077 -0.407434 -0.404399 -0.397436 -0.376742 -0.372508 -0.364917 -0.350874 -0.338947 -0.329973 -0.314708 -0.309042 -0.290267 -0.276050 -0.271390 -0.269163 -0.260771 -0.260128 -0.244952 -0.237528 -0.220080 -0.192777 -0.142619 -0.073869 -0.065487 -0.062145 -0.058911 -0.037500 0.001708 0.009471 0.036386 0.042067 0.046549 0.053604 0.069287 0.071268 0.091127 0.096614 0.109287 0.112512 0.125408 0.130932 0.133764 0.146258 0.151678 0.158194 0.170378 0.179520 0.189568 0.202363 0.208133 0.219347 0.237465 0.240456 0.252581 0.256588 0.267393 0.283736 0.289622 0.301166 0.312704 0.318682 0.320966 0.322676 0.327985 0.332113 0.344964 0.349107 0.353023 0.355615 0.367467 0.371184 0.373275 0.377808 0.382535 0.389501 0.391606 0.399476 0.404071 0.411870 0.422439 0.432689 0.444267 0.446728 0.449205 0.455453 0.467407 0.487495 0.503236 0.509637 0.520351 0.527469 0.541836 0.553650 0.575341 0.582538 0.591707 0.595956 0.606399 0.613606 0.626027 0.650047 0.680187 0.680475 0.686843 0.703368 0.713919 0.716554 0.740887 0.744845 0.753018 0.785052 0.829743 0.851170 0.884829 0.898540 0.902442 0.915879 0.935491 0.950083 0.973152 0.989456 0.999779 1.009632 1.033393 1.055729 1.090964 1.103364 1.155978 1.169955 1.188800 1.237323 1.267440 1.287314 1.371565 1.406934 1.439488 1.478329 1.553790 1.743672 5.138852 5.155147 5.300419 7.470587 7.584877 22.234083 22.308808 22.506614 22.529090 22.539496 22.560910 22.634914 22.642696 22.644920 22.654880 22.747016 22.761928 31.342107 31.485767 41.447084 41.551033 191.792584 121.095975 29.116587 29.116783 22.046682 22.046517 15.954450 15.956866 15.955592 15.956937 15.954507 15.953324 15.954211 15.954809 15.955285 15.956175 15.955040 15.956092 18.394500 17.454703 17.463127 17.473070 2.488531 2.811169 1.826514 1.530323 1.350560 1.435883 1.824018 1.467138 1.583171 1.718146 1.918315 1.958602 1.513323 1.458195 1.630919 1.985142 1.579026 1.419214 1.642991 1.685558 1.691850 1.556922 1.712170 1.915142 1.281020 1.415927 1.417619 1.277548 1.048928 1.424205 1.249890 1.279261 1.474244 1.495606 1.084665 1.772377 1.216131 1.939473 0.811197 1.570962 2.230883 1.387402 1.754677 2.123496 1.670838 1.488147 2.438964 1.508651 1.533333 1.554587 1.765225 1.574009 2.375363 2.313073 0.409583 0.435807 0.690496 0.994573 1.639571 3.061533 1.893265 1.284578 1.569399 1.494500 1.170666 1.356160 1.310584 1.314404 1.784943 1.718038 2.012160 1.975652 1.644073 1.048290 1.266476 2.122920 1.240630 1.160028 1.293364 1.324288 1.274197 1.324967 1.388331 1.956967 1.616023 1.465981 1.511346 1.593888 1.375177 1.526474 1.749475 1.808763 1.964325 2.067929 1.871900 1.662417 2.062736 1.632168 1.934274 1.613630 1.698882 2.109549 1.867609 2.101559 1.985482 2.143660 1.163204 2.203506 2.149031 1.677327 2.053272 2.261279 1.935441 2.121292 2.275958 1.941490 2.053009 2.811158 2.701205 2.454672 2.527495 2.531940 2.239609 2.556132 2.194537 2.333506 2.526166 2.727941 2.306101 2.251397 2.428416 2.578803 2.484516 2.301172 2.467749 2.668288 2.267604 2.767317 2.984817 2.716166 2.831693 2.855270 2.967136 2.852274 2.835271 3.019046 3.037590 2.889995 3.013005 2.981138 3.121374 2.746608 2.986981 2.796565 2.565451 2.782384 2.692567 2.764999 4.019303 3.150267 2.963515 3.333481 4.885627 5.369152 13.862465 13.832128 13.864302 17.556688 15.675297 57.402592 57.406112 57.400309 57.406429 57.403624 57.406360 57.392831 57.397990 57.396194 57.397785 57.383258 57.381661 80.066598 80.071141 105.851370 105.838073 495.391385 1.119577093073D+03 PT2784.200S 2018-03-30T06:23:30.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Br S O O N N C C C C C C C C C C C C H H H H H H H H H 0.048851 0.357493 -0.177242 -0.170705 0.021231 -0.640899 -0.460542 -0.377409 0.452072 0.424190 -0.080104 -0.295902 -0.230666 -0.208424 -0.392118 -0.204605 -0.261418 -0.200904 0.279632 0.300856 0.256026 0.259573 0.231388 0.236019 0.229065 0.297159 0.307385 0.00000 -9.99261 -9.98768 -9.98368 -9.97522 -9.95183 -9.95137 -9.94474 -9.94347 -9.92445 -9.92279 -9.91898 -9.91177 -7.72497 -5.74811 -5.74258 -5.73504 -1.11358 -0.95816 -0.86307 -0.83999 -0.78826 -0.77961 -0.75243 -0.73791 -0.69828 -0.67955 -0.66697 -0.63917 -0.58566 -0.57044 -0.55408 -0.54469 -0.50121 -0.49001 -0.48409 -0.47384 -0.46946 -0.46364 -0.44354 -0.43267 -0.42308 -0.40743 -0.40440 -0.39744 -0.37674 -0.37251 -0.36492 -0.35087 -0.33895 -0.32997 -0.31471 -0.30904 -0.29027 -0.27605 -0.27139 -0.26916 -0.26077 -0.26013 -0.24495 -0.23753 -0.22008 -0.19278 -0.14262 -0.07387 -0.06549 -0.06215 -0.05891 -0.03750 0.00171 0.00947 0.03639 0.04207 0.04655 0.05360 0.06929 0.07127 0.09113 0.09661 0.10929 0.11251 0.12541 0.13093 0.13376 0.14626 0.15168 0.15819 0.17038 0.17952 0.18957 0.20236 0.20813 0.21935 0.23747 0.24046 0.25258 0.25659 0.26739 0.28374 0.28962 0.30117 0.31270 0.31868 0.32097 0.32268 0.32798 0.33211 0.34496 0.34911 0.35302 0.35561 0.36747 0.37118 0.37327 0.37781 0.38254 0.38950 0.39161 0.39948 0.40407 0.41187 0.42244 0.43269 0.44427 0.44673 0.44920 0.45545 0.46741 0.48750 0.50324 0.50964 0.52035 0.52747 0.54184 0.55365 0.57534 0.58254 0.59171 0.59596 0.60640 0.61361 0.62603 0.65005 0.68019 0.68047 0.68684 0.70337 0.71392 0.71655 0.74089 0.74485 0.75302 0.78505 0.82974 0.85117 0.88483 0.89854 0.90244 0.91588 0.93549 0.95008 0.97315 0.98946 0.99978 1.00963 1.03339 1.05573 1.09096 1.10336 1.15598 1.16995 1.18880 1.23732 1.26744 1.28731 1.37157 1.40693 1.43949 1.47833 1.55379 1.74367 5.13885 5.15515 5.30042 7.47059 7.58488 22.23408 22.30881 22.50661 22.52909 22.53950 22.56091 22.63491 22.64270 22.64492 22.65488 22.74702 22.76193 31.34211 31.48577 41.44708 41.55103 191.79258 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.12509 -18.80629 -18.80308 -14.21524 -14.02447 -9.99261 -9.98768 -9.98368 -9.97522 -9.95183 -9.95137 -9.94474 -9.94347 -9.92445 -9.92279 -9.91898 -9.91177 -7.72497 -5.74811 -5.74258 -5.73504 -1.11358 -0.95816 -0.86307 -0.83999 -0.78826 -0.77961 -0.75243 -0.73791 -0.69828 -0.67955 -0.66697 -0.63917 -0.58566 -0.57044 -0.55408 -0.54469 -0.50121 -0.49001 -0.48409 -0.47384 -0.46946 -0.46364 -0.44354 -0.43267 -0.42308 -0.40743 -0.40440 -0.39744 -0.37674 -0.37251 -0.36492 -0.35087 -0.33895 -0.32997 -0.31471 -0.30904 -0.29027 -0.27605 -0.27139 -0.26916 -0.26077 -0.26013 -0.24495 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3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.21513 0.78799 1.13994 1.15571 1.36086 0.34341 0.35698 0.54998 0.01525 0.01678 0.01920 0.74113 1.22720 0.97999 1.00510 1.09296 0.89536 1.78829 1.79573 1.80874 0.21212 0.21129 0.20911 0.57356 0.66532 0.83216 0.28427 0.50077 0.84469 1.13276 0.85882 0.99102 0.93108 0.89765 1.34540 1.04363 0.20206 0.43934 0.36403 1.13278 0.85880 0.99226 0.93773 1.09456 1.11757 1.06978 0.28566 0.32055 0.38268 1.15965 0.83047 0.89274 0.65150 0.94737 0.99330 0.97110 0.07276 0.17299 0.30203 1.15903 0.83138 0.81214 0.76011 1.06958 1.13632 0.95040 0.34586 0.42779 0.18224 1.17445 0.81391 0.73852 0.69819 0.86970 0.90413 0.78561 0.03425 0.13084 0.25952 1.17433 0.81399 0.72620 0.63837 0.83368 0.84590 0.91676 0.12957 0.17459 0.18061 1.17436 0.81393 0.76253 0.38502 0.92264 0.79174 0.86347 -0.30443 -0.05124 0.18821 1.17444 0.81398 0.76844 0.31656 0.88298 0.82739 0.84365 -0.15128 0.03132 -0.02797 1.17437 0.81404 0.75680 0.51427 0.95364 0.88850 0.77568 0.12126 -0.14248 0.21391 1.17436 0.81399 0.75634 0.55400 0.95306 0.89948 0.77082 0.16760 0.01258 0.19263 1.17443 0.81405 0.75806 0.51645 0.87533 0.80672 0.91680 0.07106 0.19226 0.07828 1.17442 0.81402 0.75875 0.54532 0.89264 0.95353 0.75889 -0.04800 0.17443 0.20407 1.17432 0.81413 0.74519 0.54223 0.86549 0.83854 0.92705 0.15025 0.21854 0.13462 1.17449 0.81402 0.74517 0.67483 0.84667 0.85954 0.83051 0.00418 -0.01028 0.25616 1.17437 0.81422 0.74981 0.52028 0.86490 0.82247 0.93156 0.07790 0.17125 0.14068 1.17444 0.81414 0.75841 0.52991 0.88016 0.80352 0.91189 0.15893 0.19400 -0.03203 0.50806 0.21010 0.50144 0.19053 0.51366 0.23064 0.51088 0.22788 0.51407 0.26191 0.51466 0.25040 0.51547 0.25728 0.49458 0.19473 0.48709 0.18896 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Br S O O N N C C C C C C C C C C C C H H H H H H H H H 0.038761 0.332199 -0.205794 -0.192369 0.006087 -0.674857 -0.409095 -0.434007 0.453758 0.520488 -0.069988 -0.294851 -0.203438 -0.228080 -0.410368 -0.195289 -0.267436 -0.193374 0.281839 0.308034 0.255701 0.261237 0.224014 0.234931 0.227246 0.310694 0.323957 0.00000 1.75534541e+00 -1.74314183e+00 -1.59215700e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4616 -4.4306 -0.4047 6.3008 -121.1265 -132.6486 -110.8215 1.3970 -6.5408 3.1284 0.4057 -11.1164 10.7107 1.3970 -6.5408 3.1284 177.2458 11.8868 13.4202 65.1045 -34.4031 8.2858 73.4357 21.2531 21.9405 -8.5105 -5903.4031 -2227.3552 -645.5240 -338.2415 -422.6612 -176.8110 115.3578 -392.5363 94.0990 -1429.5871 -1040.8463 -501.3391 71.1479 -167.7531 -118.1954 0 -1132.9838802 7.96E-9 3.445E-5 0.3016217,-8.2647584,7.9631367,1.0386479,-4.8629394,2.3258638 C01 [X(C12H9Br1N2O2S1)] 1.7553454 -1.7431418 -0.1592157 @ 0.000009426 0.000005672 -0.000001481 0.000036229 0.000001789 0.000026895 -0.000028040 -0.000011014 -0.000015101 0.000069913 0.000054166 0.000004238 -0.000060688 0.000004438 0.000030004 0.000031825 0.000035749 -0.000050170 -0.000027721 0.000067844 -0.000056534 -0.000050026 0.000026003 0.000031732 0.000045768 -0.000181315 0.000034966 -0.000014590 -0.000065823 -0.000052193 -0.000020033 0.000009829 0.000007100 -0.000037686 0.000075311 -0.000018476 0.000030251 -0.000026524 0.000003067 -0.000023103 -0.000013364 -0.000004300 0.000011508 0.000014286 0.000029055 0.000031157 -0.000040807 0.000004774 -0.000011741 0.000018807 -0.000018751 -0.000000635 0.000005477 -0.000008764 0.000013855 0.000001656 0.000008507 0.000010371 -0.000004766 0.000004451 -0.000007649 -0.000002226 -0.000001444 0.000010166 0.000007919 -0.000004312 -0.000004296 0.000013824 -0.000002567 -0.000004593 -0.000000110 -0.000005296 -0.000005250 0.000005488 -0.000001453 -0.000028348 0.000008728 0.000035424 0.000023932 -0.000011037 0.000020630 316.10959999999983 AuxInfo=1/0/N:18,17,15,13,14,11,12,16,10,9,8,7,1,6,5,3,4,2/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:27BrSO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;;s2;s2;s5s7;s6s8;s7;s9;s8;s11;s10;s1s12s14;s13;s15s17;s11;s12;s13;s14;s15;s17;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000284118 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H9BrN2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.10959999999983 0 1 AuxInfo=1/0/N:18,17,15,13,14,11,12,16,10,9,8,7,1,6,5,3,4,2/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:27BrSO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;;s2;s2;s5s7;s6s8;s7;s9;s8;s11;s10;s1s12s14;s13;s15s17;s11;s12;s13;s14;s15;s17;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13379.inp" -scrdir="/scratch/" chk=000284118-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 000284118 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 79 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000205 0.000045 0.050175 0.015623 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.864794e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1316.7085727318 207 475 207 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.10959999999983 AuxInfo=1/0/N:18,17,15,13,14,11,12,16,10,9,8,7,1,6,5,3,4,2/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:27BrSO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;;s2;s2;s5s7;s6s8;s7;s9;s8;s11;s10;s1s12s14;s13;s15s17;s11;s12;s13;s14;s15;s17;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.656779 0.000000 5.364950 4.515241 0.000000 6.539017 2.683454 2.280766 0.000000 5.357321 3.223849 1.292081 1.296296 0.000000 7.499619 3.106257 6.629656 5.152064 5.474500 0.000000 4.809939 1.847166 3.691549 2.834763 2.538494 3.709155 0.000000 7.213926 1.853038 6.226048 4.533084 4.943736 2.458883 2.853082 0.000000 4.240195 2.881633 2.383579 2.374072 1.475774 4.827916 1.426554 4.234897 0.000000 7.617760 2.849906 6.978962 5.369289 5.734709 1.387693 3.634160 1.432466 4.975728 0.000000 4.241875 2.842766 4.807247 4.248692 3.802669 3.780086 1.419958 2.976243 2.424373 3.530808 0.000000 2.914036 4.207655 2.722211 3.627496 2.454438 5.763631 2.488970 5.315919 1.418724 5.947316 2.819949 0.000000 7.753700 2.824650 7.058671 5.388156 5.796308 3.746497 3.704582 1.412603 5.058819 2.474234 3.625723 6.055204 0.000000 2.925968 4.166631 4.993059 5.056877 4.282249 4.899231 2.470873 4.356801 2.808331 4.780115 1.405571 2.444055 4.897449 0.000000 8.480203 4.165703 8.358077 6.762458 7.112786 2.450212 4.879339 2.450058 6.264299 1.429214 4.496484 7.131069 2.823165 5.615677 0.000000 1.955859 4.701068 4.120289 4.797254 3.745034 5.781265 2.854113 5.351588 2.427575 5.853878 2.436253 1.398113 5.976064 1.414671 6.843998 0.000000 8.600423 4.150452 8.416986 6.771667 7.156413 4.256125 4.932079 2.454853 6.326782 2.868437 4.575415 7.217259 1.411616 5.718189 2.457968 6.947251 0.000000 8.924583 4.667342 8.979285 7.349644 7.714108 3.734144 5.404926 2.817463 6.831249 2.465613 4.932559 7.679623 2.435609 6.026165 1.406550 7.323710 1.417426 0.000000 5.086739 2.951687 5.792130 4.933033 4.699475 3.364387 2.170967 2.382927 3.419534 2.817223 1.093872 3.913738 2.889625 2.161076 3.560693 3.424148 3.628462 3.900622 0.000000 3.059938 5.042801 2.319583 3.897824 2.606855 6.680301 3.458903 6.311230 2.161399 6.951667 3.911731 1.092539 7.059887 3.450946 8.175449 2.191174 8.261886 8.747922 5.005587 0.000000 7.729939 2.919538 6.790852 5.161944 5.576903 4.620517 3.741613 2.164559 4.944065 3.456491 3.825720 5.942626 1.095314 5.029494 3.918341 5.966229 2.181932 3.435712 3.307048 6.882518 0.000000 3.034091 5.011053 6.059117 6.130790 5.375768 5.337199 3.455145 4.857424 3.901921 5.129146 2.169029 3.435369 5.249060 1.093609 5.720298 2.184417 5.832794 6.038128 2.483846 4.362058 5.461097 0.000000 8.996601 5.031752 9.056851 7.520894 7.846202 2.684303 5.664130 3.445330 6.994250 2.183788 5.227928 7.795146 3.919863 6.233753 1.096727 7.454605 3.449879 2.174830 4.325716 8.823525 5.015032 6.255092 0.000000 9.190837 5.002720 9.145476 7.528249 7.908770 5.350035 5.737711 3.446014 7.086091 3.962347 5.341935 7.927566 2.179646 6.391137 3.450033 7.615753 1.093930 2.189298 4.419169 8.957963 2.520265 6.431853 4.354193 0.000000 9.729251 5.763011 10.059603 8.445446 8.799635 4.611290 6.457182 3.913466 7.881965 3.451673 5.884796 8.672056 3.431222 6.880059 2.163693 8.224177 2.180902 1.096026 4.817458 9.750794 4.347275 6.763095 2.490996 2.522696 0.000000 8.051504 4.114240 7.425095 6.035056 6.327728 1.015884 4.627167 3.380276 5.679561 2.096809 4.576336 6.515647 4.567095 5.560619 2.663323 6.452705 4.852240 4.061478 4.120524 7.407837 5.513088 5.883050 2.463317 5.931394 4.764533 0.000000 7.169184 2.631939 5.751828 4.286744 4.632868 1.018892 3.223244 2.664378 4.154876 2.090685 3.623237 5.168747 4.067132 4.735729 3.368887 5.399995 4.846118 4.551190 3.498691 6.001599 4.766280 5.353588 3.696176 5.925036 5.500669 1.752849 0.000000 C12H9BrN2O2S 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 0 316.10959999999983 AuxInfo=1/0/N:18,17,15,13,14,11,12,16,10,9,8,7,1,6,5,3,4,2/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:27BrSO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;;s2;s2;s5s7;s6s8;s7;s9;s8;s11;s10;s1s12s14;s13;s15s17;s11;s12;s13;s14;s15;s17;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4349920 0.1575006 0.1260157 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= 8385 NPrTT= 42294 LenC2= 7550 LenP2D= 24386. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 207 RedAO= T EigKep= 5.86D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 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= 201 201 201 201 202 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1132.56594163552 -1132.17421483149 0.391726804030 -1130.66880065689 1.505414174600 -1132.75889534635 -2.090094689459 -1132.93107681932 -0.172181472972 -1132.85544480520 0.075632014120 -1132.93019245387 -0.074747648669 -1132.98315505485 -0.052962600981 -1132.98364038861 -0.000485333753 -1132.98389235579 -0.000251967185 -1132.98390790591 -0.000015550115 -1132.98390900391 -0.000001097999 -1132.98390909257 -0.000000088663 -1132.98390912225 -0.000000029685 -1132.98390912614 -0.000000003888 -1132.98390912670 -0.000000000563 -1132.98390912717 -0.000000000464 -1132.98390912728 -0.000000000115 -1132.98390912733 -0.000000000050 -1132.98390913 19 1.119576945466e+03 -5.287241064424e+03 1.717971637098e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=236387479. IVT= 149971 IEndB= 149971 NGot= 939524096 MDV= 707635970 LenX= 707635970 LenY= 707592680 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= 21528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523615 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=236245874. 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= 21528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 83 vectors produced by pass 0 Test12= 1.12D-14 1.19D-09 XBig12= 8.02D+02 1.59D+01. AX will form 83 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.12D-14 1.19D-09 XBig12= 1.16D+03 1.08D+01. 81 vectors produced by pass 2 Test12= 1.12D-14 1.19D-09 XBig12= 2.60D+00 2.12D-01. 81 vectors produced by pass 3 Test12= 1.12D-14 1.19D-09 XBig12= 4.14D-03 5.90D-03. 72 vectors produced by pass 4 Test12= 1.12D-14 1.19D-09 XBig12= 9.73D-07 8.19D-05. 17 vectors produced by pass 5 Test12= 1.12D-14 1.19D-09 XBig12= 7.81D-11 1.70D-06. 3 vectors produced by pass 6 Test12= 1.12D-14 1.19D-09 XBig12= 2.36D-14 2.87D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 418 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.179 23.889 196.047 9.651 3.454 125.087 551.129 54.029 422.982 33.171 9.940 252.929 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1867.800S 2018-03-30T06:31:26.000+02:00 -88.12508 -18.80629 -18.80309 -14.21524 -14.02447 -9.99260 -9.98768 -9.98368 -9.97524 -9.95182 -9.95137 -9.94473 -9.94349 -9.92446 -9.92279 -9.91899 -9.91178 -7.72496 -5.74810 -5.74256 -5.73503 -1.11358 -0.95816 -0.86308 -0.83998 -0.78826 -0.77962 -0.75244 -0.73791 -0.69828 -0.67955 -0.66697 -0.63917 -0.58566 -0.57045 -0.55408 -0.54469 -0.50122 -0.49002 -0.48409 -0.47384 -0.46946 -0.46364 -0.44354 -0.43267 -0.42308 -0.40744 -0.40440 -0.39744 -0.37674 -0.37251 -0.36493 -0.35088 -0.33895 -0.32997 -0.31471 -0.30904 -0.29027 -0.27605 -0.27139 -0.26916 -0.26077 -0.26013 -0.24495 -0.23753 -0.22008 -0.19278 -0.14262 -0.07387 -0.06548 -0.06215 -0.05892 -0.03750 0.00171 0.00946 0.03639 0.04203 0.04655 0.05361 0.06928 0.07127 0.09113 0.09661 0.10929 0.11251 0.12541 0.13093 0.13377 0.14625 0.15170 0.15820 0.17037 0.17952 0.18956 0.20237 0.20810 0.21937 0.23746 0.24044 0.25257 0.25664 0.26742 0.28367 0.28963 0.30118 0.31271 0.31868 0.32097 0.32267 0.32798 0.33211 0.34494 0.34914 0.35301 0.35562 0.36746 0.37118 0.37326 0.37777 0.38253 0.38952 0.39157 0.39947 0.40406 0.41187 0.42244 0.43269 0.44424 0.44672 0.44917 0.45545 0.46740 0.48747 0.50323 0.50964 0.52036 0.52742 0.54180 0.55364 0.57532 0.58253 0.59169 0.59595 0.60637 0.61358 0.62599 0.65001 0.68019 0.68047 0.68683 0.70337 0.71394 0.71656 0.74087 0.74485 0.75301 0.78506 0.82979 0.85116 0.88481 0.89855 0.90245 0.91586 0.93549 0.95009 0.97316 0.98945 0.99979 1.00960 1.03342 1.05575 1.09098 1.10336 1.15606 1.16998 1.18882 1.23732 1.26745 1.28734 1.37158 1.40693 1.43943 1.47831 1.55379 1.74366 5.13884 5.15512 5.30044 7.47057 7.58486 22.23409 22.30880 22.50662 22.52908 22.53950 22.56090 22.63490 22.64270 22.64492 22.65487 22.74702 22.76192 31.34211 31.48576 41.44708 41.55103 191.79259 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Br S O O N N C C C C C C C C C C C C H H H H H H H H H 0.038751 0.332188 -0.205792 -0.192357 0.006038 -0.674821 -0.409045 -0.434374 0.453910 0.520359 -0.070133 -0.294781 -0.203232 -0.228033 -0.410188 -0.195365 -0.267416 -0.193336 0.281928 0.308033 0.255649 0.261254 0.223964 0.234933 0.227233 0.310691 0.323943 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 Br S O O N N C C C C C C C C C C C C 0.038751 0.332188 -0.205792 -0.192357 0.006038 -0.040187 -0.409045 -0.434374 0.453910 0.520359 0.211795 0.013252 0.052417 0.033220 -0.186224 -0.195365 -0.032483 0.033897 0.00000 -1.21690516e+00 -2.03987416e+00 7.09304571e-01 2.79179235e+02 2.38890066e+01 1.96046610e+02 9.65134786e+00 3.45365962e+00 1.25086846e+02 -0.0020 0.0002 0.0010 1.6657 3.6401 6.1499 22.8445 32.0265 51.1722 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.8011 31.9927 51.1703 72.0787 89.4346 134.5942 151.0932 158.3512 167.0359 235.4178 251.8180 290.7217 295.9495 318.7036 363.6767 384.5479 408.0190 432.9313 445.4014 452.4575 494.8772 507.5362 519.0313 546.6020 551.2655 564.0348 652.0585 659.2327 665.5306 699.8476 726.2198 734.2501 759.3186 815.7871 827.9365 839.0577 851.5881 924.5585 945.6647 976.8982 982.8367 998.5348 1010.5447 1037.0912 1042.0417 1080.1768 1094.2269 1137.8196 1158.8557 1172.5977 1199.3622 1244.6947 1268.1098 1324.8892 1340.4668 1361.9759 1382.8308 1398.7944 1439.7967 1441.8221 1483.0964 1548.0854 1569.3690 1582.0068 1606.7050 1632.7122 3122.4377 3140.5344 3147.6889 3154.5241 3172.6938 3175.8056 3186.6782 3532.7729 3684.3541 7.4411 5.1920 6.9301 9.0030 8.4583 7.3495 5.5088 8.7625 6.9860 8.7483 6.4755 7.6139 5.7517 8.1784 9.0170 5.8991 1.1362 3.6265 3.8003 4.5472 2.3789 1.5243 4.5450 6.0767 4.2109 6.0133 7.7521 6.7074 5.8486 9.9167 6.1195 2.8929 1.4121 9.8796 5.0523 1.3565 1.4805 1.4100 1.3640 1.3234 1.3350 3.2905 4.1868 2.6541 2.0409 2.0165 4.5450 1.3428 1.4434 1.0566 10.3602 1.3548 1.6162 1.9078 3.6382 7.4770 7.1558 7.2849 2.3805 2.5462 3.0278 8.6443 6.3300 6.8297 2.5476 1.6512 1.0868 1.0887 1.0948 1.0881 1.0999 1.0962 1.0925 1.0464 1.1024 0.0023 0.0031 0.0107 0.0276 0.0399 0.0784 0.0741 0.1295 0.1148 0.2857 0.2419 0.3792 0.2968 0.4894 0.7027 0.5140 0.1114 0.4005 0.4442 0.5485 0.3433 0.2313 0.7214 1.0697 0.7540 1.1271 1.9420 1.7174 1.5263 2.8617 1.9015 0.9189 0.4797 3.8739 2.0405 0.5627 0.6326 0.7101 0.7187 0.7441 0.7598 1.9331 2.5191 1.6819 1.3057 1.3863 3.2062 1.0242 1.1421 0.8560 8.7805 1.2367 1.5313 1.9731 3.8517 8.1718 8.0620 8.3981 2.9075 3.1186 3.9238 12.2060 9.1855 10.0708 3.8748 2.5935 6.2431 6.3263 6.3907 6.3796 6.5233 6.5140 6.5363 7.6945 8.8167 0.6078 0.4563 0.1161 0.4931 0.1315 0.2174 0.6510 2.8326 1.3226 1.3688 0.9641 0.7934 15.6278 1.6057 1.0939 0.7054 116.6445 0.5369 16.1567 10.9092 29.2900 113.1734 21.0428 0.8710 1.8840 8.4703 2.9588 1.6218 0.0469 30.3638 4.9112 1.5069 94.7214 25.1088 9.2285 23.0743 4.1794 17.7067 2.2030 0.2283 0.3835 10.1541 83.8539 5.6535 11.3891 12.1006 21.6057 12.3446 6.3741 8.5193 309.2950 5.9316 17.1381 14.2362 22.8985 115.9878 21.2121 1.8787 208.5461 11.8724 76.4657 9.9757 12.1522 1.0245 6.1631 253.7823 8.5248 3.7454 22.8072 5.4573 22.2315 2.5455 8.8979 58.9599 42.1202 35 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.01 0.00 0.03 0.00 0.00 -0.18 -0.04 -0.01 0.39 -0.01 0.00 -0.11 -0.02 0.00 0.10 0.21 0.05 -0.05 -0.01 0.00 -0.13 0.00 0.00 -0.05 -0.01 0.00 0.00 0.10 0.02 0.00 0.00 0.00 -0.21 -0.01 0.00 0.06 -0.11 -0.03 0.00 0.00 0.00 -0.17 0.10 0.02 0.11 -0.01 0.00 -0.03 -0.12 -0.03 0.11 -0.01 0.00 0.16 0.00 0.00 -0.30 -0.02 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