Gaussian 09 GINC-KIMIK2025 CBGUSER 000227298 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 332.11229999999983 0 1 AuxInfo=1/0/N:19,14,15,10,11,18,16,13,9,17,12,1,8,7,6,5,3,4,2/E:(2,3)(4,5)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,17.1,18.1/rA:30BrSO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s2;s2;s2;;;;s2;s9;s9;s5s6s7;s8;s10s13;s11s13;s6;s1s16;s7s17;s16;s5;s10;s11;s14;s15;s18;s19;s19;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24820.inp" -scrdir="/scratch/" chk=000227298.chk nprocshared=4 mem=7500MB #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 000227298 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 79 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 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 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 2 2 2 2 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 (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 1 2 2 2 2 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 13 13 14 15 16 16 17 18 19 19 19 17 3 4 5 9 12 20 12 16 12 18 13 29 30 10 11 14 21 15 22 14 15 23 24 17 19 18 25 26 27 28 1.8825 1.4581 1.4578 1.7228 1.746 1.4381 1.0283 1.3415 1.3493 1.3415 1.3492 1.4103 1.0113 1.0113 1.3948 1.3949 1.3949 1.0863 1.3948 1.0863 1.3947 1.395 1.0871 1.087 1.3799 1.4938 1.3801 1.0856 1.0957 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 12 12 12 13 13 29 2 2 10 9 9 14 9 9 15 5 5 6 8 8 14 10 10 13 11 11 13 6 6 17 1 1 16 7 7 17 16 16 16 26 26 27 2 2 2 2 2 2 5 5 5 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 19 19 19 4 5 9 5 9 9 12 20 20 16 18 29 30 30 10 11 11 14 21 21 15 22 22 6 7 7 14 15 15 13 23 23 13 24 24 17 19 19 16 18 18 17 25 25 26 27 28 27 28 28 118.8016 108.0853 107.7349 109.5509 108.6705 102.8112 118.0749 114.9497 112.8627 114.5181 114.5149 120.0339 120.0356 119.9302 120.0157 119.9804 120.0039 120.0029 121.2817 118.7137 119.9962 121.3056 118.6982 116.0868 116.0843 127.8289 120.0041 119.9957 120.0003 119.997 119.3156 120.6873 119.9998 119.3058 120.6944 123.753 115.1052 121.1417 123.782 120.5894 115.6284 123.7568 114.4506 121.7925 110.7918 110.8112 110.8484 107.2729 107.3016 109.6882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 9 9 3 3 4 4 5 5 2 2 20 20 16 16 12 12 18 18 12 12 29 29 30 30 2 2 11 11 2 2 10 10 9 9 21 21 9 9 22 22 8 8 15 15 8 8 14 14 6 6 19 19 6 6 6 17 17 17 1 1 16 16 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 17 17 17 17 5 5 5 5 5 5 9 9 9 9 9 9 12 12 12 12 12 12 16 16 12 12 18 18 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 18 18 18 18 12 20 12 20 12 20 10 11 10 11 10 11 6 7 6 7 5 7 17 19 5 6 17 25 14 15 14 15 14 21 14 21 15 22 15 22 13 23 13 23 13 24 13 24 10 23 10 23 11 24 11 24 1 18 1 18 26 27 28 26 27 28 7 25 7 25 165.8018 28.5948 -63.3698 159.4232 52.043 -85.164 -24.0171 155.9722 -153.9567 26.0326 89.9974 -90.0133 -112.5341 67.4996 25.5168 -154.4494 -179.9663 -0.0047 0.0058 -179.9129 179.9651 0.0035 -0.0034 179.9079 -0.0922 179.9311 -179.9135 0.1098 179.9932 -0.4814 0.0039 179.5293 -179.9894 0.0589 -0.0001 -179.9518 -0.0052 179.8945 -179.5427 0.3569 -0.0025 -179.9568 179.9505 -0.0037 -179.9741 0.1277 0.0026 -179.8957 179.9779 -0.0685 0.0013 179.9549 -179.8164 -0.006 0.0976 179.9081 -0.1418 118.8114 -119.1549 179.9371 -61.1097 60.924 179.8217 -0.0834 0.0047 -179.9004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 180 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 30 30 30 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= 9730 NPrTT= 48932 LenC2= 8872 LenP2D= 28597. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 221 RedAO= T EigKep= 5.29D-04 NBF= 221 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 221 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00212 0.00738 0.00918 0.00980 0.01555 0.01556 0.01640 0.01742 0.01974 0.02001 0.02094 0.02153 0.02157 0.02158 0.02159 0.02169 0.02196 0.02314 0.02357 0.02397 0.02438 0.02574 0.04389 0.07327 0.07396 0.09274 0.10627 0.12491 0.13719 0.15067 0.15599 0.15986 0.16000 0.16001 0.16003 0.16013 0.16018 0.16024 0.16045 0.16089 0.17861 0.19102 0.21125 0.21928 0.22736 0.23053 0.23280 0.23964 0.24433 0.25001 0.25004 0.25005 0.25071 0.25185 0.26597 0.29480 0.33303 0.34170 0.34294 0.34311 0.35153 0.35169 0.35240 0.35267 0.35369 0.42259 0.42324 0.42428 0.43587 0.44503 0.45750 0.45757 0.46228 0.46479 0.46540 0.46960 0.47931 0.48628 0.52412 0.55727 0.56496 0.56861 0.66021 0.89774 RFO step: Lambda=-7.98353996D-08. 1 2 0.00061839 0.00000023 0.00000074 0.00000074 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 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 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 3.69542 3.07381 3.05866 3.54277 3.50741 2.61612 1.94244 2.59539 2.58330 2.59567 2.56939 2.62348 1.92025 1.92023 2.65915 2.65833 2.65373 2.06845 2.65294 2.06600 2.70154 2.70204 2.07089 2.07084 2.69083 2.84574 2.66625 2.06849 2.07848 2.08910 2.08912 2.11994 1.73511 1.90358 1.91850 1.92214 1.83793 2.16781 1.93719 2.05924 2.05996 2.01431 2.11157 2.11117 2.06041 2.05266 2.07913 2.15046 2.06420 2.10008 2.11865 2.06210 2.09658 2.12448 2.01829 2.06048 2.20396 2.10140 2.10128 2.08049 2.10330 2.08907 2.09080 2.10581 2.08747 2.08990 2.07563 2.05009 2.15741 2.12140 2.08247 2.07930 2.13282 2.03857 2.11178 1.90786 1.93753 1.93698 1.91011 1.90849 1.86222 -2.93029 -0.30717 -0.68711 1.93602 1.38289 -2.27718 -0.25644 2.84035 -2.62370 0.47309 1.59193 -1.59446 2.72632 -0.44575 0.13619 -3.03589 3.09101 -0.01722 0.02671 -3.12620 -3.11434 -0.00684 0.02059 -3.12593 0.00106 -3.13518 3.13293 -0.00331 3.09733 -0.02074 0.00251 -3.11556 -3.09416 0.05548 -0.00001 -3.13356 -0.00077 -3.13628 3.11704 -0.01847 -0.00423 3.13932 3.12918 -0.01046 -3.13962 -0.00412 -0.00332 3.13218 -3.14099 -0.00136 0.00589 -3.13766 3.12249 -0.01395 -0.00705 3.13970 0.01244 2.12123 -2.09399 -3.14105 -1.03225 1.03571 3.13574 -0.00072 -0.01090 3.13583 0.00001 0.00010 -0.00015 0.00007 -0.00005 0.00003 0.00003 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00004 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -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 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00017 -0.00001 -0.00005 0.00051 0.00001 0.00013 0.00010 -0.00004 -0.00001 0.00001 -0.00001 -0.00007 0.00001 0.00001 0.00004 0.00003 -0.00006 0.00001 -0.00004 0.00001 0.00005 0.00005 0.00001 0.00000 0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00012 -0.00001 -0.00005 -0.00010 -0.00007 0.00011 0.00005 -0.00021 -0.00024 0.00005 0.00000 0.00004 0.00004 -0.00008 0.00006 -0.00001 -0.00005 0.00001 -0.00008 0.00007 0.00004 -0.00009 0.00005 -0.00003 0.00003 0.00000 0.00001 0.00004 -0.00005 0.00004 0.00001 -0.00005 0.00000 0.00003 -0.00003 -0.00009 0.00005 0.00004 -0.00006 -0.00002 0.00007 -0.00004 0.00011 -0.00007 -0.00001 -0.00001 -0.00006 0.00004 0.00010 -0.00006 0.00044 -0.00041 0.00053 -0.00032 0.00046 -0.00039 0.00042 0.00049 0.00035 0.00043 0.00044 0.00052 -0.00026 -0.00020 0.00063 0.00069 0.00006 -0.00001 0.00000 -0.00005 -0.00003 0.00003 -0.00004 -0.00011 0.00004 0.00005 0.00000 0.00001 0.00001 -0.00007 -0.00007 -0.00015 -0.00001 -0.00006 0.00007 0.00002 0.00003 -0.00003 0.00010 0.00005 -0.00002 0.00003 0.00003 0.00008 0.00003 0.00008 0.00002 0.00008 -0.00003 -0.00008 -0.00002 -0.00007 -0.00002 -0.00001 0.00003 0.00004 -0.00025 -0.00022 -0.00034 -0.00030 -0.00027 -0.00039 0.00005 0.00012 0.00003 0.00010 -0.00004 0.00008 -0.00016 0.00018 -0.00021 -0.00002 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00005 0.00007 0.00006 -0.00004 -0.00008 -0.00004 -0.00014 -0.00001 0.00001 -0.00006 0.00000 0.00001 -0.00001 0.00005 -0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00004 -0.00004 0.00000 -0.00003 0.00004 -0.00001 -0.00002 0.00003 -0.00002 0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00002 0.00002 -0.00009 0.00006 0.00001 -0.00005 0.00009 -0.00004 -0.00002 0.00000 -0.00009 -0.00046 -0.00006 -0.00043 -0.00012 -0.00049 0.00009 0.00016 0.00003 0.00010 0.00002 0.00009 -0.00026 -0.00021 0.00017 0.00022 -0.00023 -0.00028 0.00022 -0.00007 0.00002 0.00007 0.00019 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00009 0.00001 0.00002 -0.00007 -0.00008 -0.00002 -0.00001 0.00006 -0.00004 -0.00001 0.00005 0.00007 0.00002 0.00005 -0.00004 -0.00002 0.00004 0.00001 0.00005 0.00003 -0.00003 -0.00006 -0.00004 -0.00007 -0.00005 0.00002 0.00026 0.00032 -0.00011 -0.00018 -0.00015 -0.00041 -0.00048 -0.00045 -0.00017 0.00005 -0.00024 -0.00001 0.00013 0.00007 -0.00021 0.00069 -0.00020 0.00011 0.00011 -0.00007 0.00000 0.00001 0.00000 -0.00006 0.00001 0.00001 0.00004 0.00006 -0.00006 0.00001 -0.00005 0.00001 0.00004 0.00003 0.00001 0.00000 0.00000 -0.00004 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00015 -0.00006 0.00003 -0.00004 -0.00011 0.00003 0.00002 -0.00034 -0.00025 0.00006 -0.00006 0.00003 0.00005 -0.00008 0.00011 -0.00004 -0.00006 0.00003 -0.00009 0.00006 0.00004 -0.00005 0.00001 -0.00003 -0.00001 0.00004 0.00000 0.00002 -0.00002 0.00002 0.00004 -0.00006 0.00000 0.00003 -0.00003 -0.00012 0.00004 0.00008 -0.00007 -0.00002 0.00009 -0.00001 0.00002 -0.00001 0.00001 -0.00006 0.00003 0.00000 0.00008 -0.00006 0.00035 -0.00087 0.00047 -0.00075 0.00034 -0.00089 0.00051 0.00065 0.00039 0.00053 0.00047 0.00061 -0.00051 -0.00041 0.00081 0.00091 -0.00018 -0.00029 0.00021 -0.00012 -0.00001 0.00010 0.00014 -0.00014 0.00005 0.00004 0.00002 0.00002 0.00009 -0.00007 -0.00005 -0.00022 -0.00009 -0.00008 0.00006 0.00007 -0.00001 -0.00004 0.00015 0.00012 0.00000 0.00008 -0.00001 0.00007 0.00006 0.00009 0.00007 0.00010 -0.00006 -0.00014 -0.00006 -0.00015 -0.00007 0.00001 0.00028 0.00036 -0.00036 -0.00040 -0.00049 -0.00071 -0.00075 -0.00083 -0.00012 0.00017 -0.00020 0.00009 3.69555 3.07388 3.05845 3.54346 3.50720 2.61623 1.94256 2.59531 2.58330 2.59568 2.56939 2.62342 1.92026 1.92024 2.65919 2.65839 2.65367 2.06846 2.65289 2.06601 2.70158 2.70207 2.07089 2.07084 2.69082 2.84570 2.66623 2.06848 2.07846 2.08911 2.08912 2.12009 1.73505 1.90361 1.91847 1.92203 1.83796 2.16783 1.93685 2.05899 2.06002 2.01425 2.11160 2.11122 2.06032 2.05277 2.07910 2.15040 2.06423 2.10000 2.11871 2.06214 2.09653 2.12449 2.01826 2.06047 2.20400 2.10140 2.10130 2.08047 2.10331 2.08911 2.09074 2.10581 2.08751 2.08987 2.07551 2.05013 2.15749 2.12134 2.08245 2.07939 2.13281 2.03859 2.11177 1.90787 1.93747 1.93701 1.91011 1.90857 1.86216 -2.92994 -0.30804 -0.68663 1.93526 1.38322 -2.27806 -0.25593 2.84101 -2.62332 0.47362 1.59240 -1.59385 2.72581 -0.44616 0.13699 -3.03498 3.09083 -0.01751 0.02692 -3.12632 -3.11435 -0.00673 0.02074 -3.12607 0.00111 -3.13514 3.13295 -0.00330 3.09743 -0.02081 0.00246 -3.11577 -3.09425 0.05540 0.00005 -3.13348 -0.00079 -3.13632 3.11719 -0.01835 -0.00423 3.13940 3.12916 -0.01039 -3.13955 -0.00402 -0.00325 3.13228 -3.14105 -0.00150 0.00583 -3.13781 3.12242 -0.01394 -0.00677 3.14006 0.01207 2.12083 -2.09448 3.14143 -1.03300 1.03487 3.13561 -0.00055 -0.01110 3.13592 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000019 0.002020 0.000618 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.282176e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 2 2 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 13 13 14 15 16 16 17 18 19 19 19 17 3 4 5 9 12 20 12 16 12 18 13 29 30 10 11 14 21 15 22 14 15 23 24 17 19 18 25 26 27 28 1.9555 1.6266 1.6186 1.8748 1.856 1.3844 1.0279 1.3734 1.367 1.3736 1.3597 1.3883 1.0162 1.0161 1.4072 1.4067 1.4043 1.0946 1.4039 1.0933 1.4296 1.4299 1.0959 1.0958 1.4239 1.5059 1.4109 1.0946 1.0999 1.1055 1.1055 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 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 3 3 3 4 4 5 2 2 12 12 12 13 13 29 2 2 10 9 9 14 9 9 15 5 5 6 8 8 14 10 10 13 11 11 13 6 6 17 1 1 16 7 7 17 16 16 16 26 26 27 2 2 2 2 2 2 5 5 5 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 19 19 19 4 5 9 5 9 9 12 20 20 16 18 29 30 30 10 11 11 14 21 21 15 22 22 6 7 7 14 15 15 13 23 23 13 24 24 17 19 19 16 18 18 17 25 25 26 27 28 27 28 28 121.4637 99.4145 109.0673 109.9222 110.1307 105.3055 124.2066 110.9925 117.9857 118.0269 115.4114 120.9839 120.9612 118.0526 117.6089 119.1256 123.2123 118.2701 120.326 121.3898 118.1494 120.1252 121.7238 115.6392 118.0569 126.2776 120.4013 120.3945 119.2035 120.51 119.6949 119.7942 120.6539 119.6034 119.7426 118.9247 117.4614 123.6105 121.5475 119.3165 119.1353 122.2016 116.8015 120.9963 109.3125 111.0122 110.9807 109.4414 109.3487 106.6973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 9 9 3 3 4 4 5 5 2 2 20 20 16 16 12 12 18 18 12 12 29 29 30 30 2 2 11 11 2 2 10 10 9 9 21 21 9 9 22 22 8 8 15 15 8 8 14 14 6 6 19 19 6 6 6 17 17 17 1 1 16 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 17 17 17 5 5 5 5 5 5 9 9 9 9 9 9 12 12 12 12 12 12 16 16 12 12 18 18 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 18 18 18 12 20 12 20 12 20 10 11 10 11 10 11 6 7 6 7 5 7 17 19 5 6 17 25 14 15 14 15 14 21 14 21 15 22 15 22 13 23 13 23 13 24 13 24 10 23 10 23 11 24 11 24 1 18 1 18 26 27 28 26 27 28 7 25 7 -167.8932 -17.5995 -39.3682 110.9255 79.2336 -130.4727 -14.6931 162.7403 -150.3271 27.1063 91.2109 -91.3557 156.2068 -25.5396 7.8029 -173.9435 177.1016 -0.9865 1.5302 -179.1181 -178.4385 -0.3917 1.18 -179.1026 0.0606 -179.6326 179.5035 -0.1897 177.4642 -1.1881 0.1441 -178.5082 -177.2821 3.179 -0.0007 -179.5395 -0.0443 -179.6956 178.593 -1.0583 -0.2425 179.8698 179.2886 -0.5991 -179.8869 -0.2359 -0.19 179.4609 -179.9654 -0.0779 0.3377 -179.7748 178.9053 -0.7993 -0.4039 179.8915 0.7126 121.5377 -119.9769 180.0312 -59.1437 59.3417 179.6644 -0.0414 -0.6243 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.11229999999983 AuxInfo=1/0/N:19,14,15,10,11,18,16,13,9,17,12,1,8,7,6,5,3,4,2/E:(2,3)(4,5)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,17.1,18.1/rA:30BrSO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s2;s2;s2;;;;s2;s9;s9;s5s6s7;s8;s10s13;s11s13;s6;s1s16;s7s17;s16;s5;s10;s11;s14;s15;s18;s19;s19;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.967454 0.000000 8.309036 1.458131 0.000000 6.960038 1.457827 2.509908 0.000000 5.993830 1.722832 2.579532 2.602766 0.000000 4.160105 3.636661 4.648912 4.376929 2.358949 0.000000 4.129657 3.227924 4.555228 3.091126 2.358927 2.409739 0.000000 7.646690 5.946023 6.539505 6.559426 6.547520 5.944153 6.901377 0.000000 6.642784 1.746034 2.593422 2.608370 2.711241 3.518810 3.743358 4.199990 0.000000 7.462312 2.725884 2.943343 3.851474 3.502218 4.068045 4.907831 3.705043 1.394760 0.000000 5.946558 2.725483 3.845758 2.972378 3.501991 3.724060 3.624067 3.705103 1.394851 2.415921 0.000000 4.555762 2.714501 3.882951 3.205062 1.438141 1.341513 1.341524 6.324890 3.101235 4.012027 3.355874 0.000000 7.051101 4.535720 5.170050 5.189350 5.196895 4.867224 5.692601 1.410303 2.789687 2.415899 2.416074 5.085769 0.000000 7.647345 4.024087 4.320404 4.989763 4.700493 4.712020 5.769227 2.429306 2.415984 1.394936 2.789796 4.921439 1.394746 0.000000 6.177135 4.023695 4.979109 4.347135 4.700243 4.418426 4.725472 2.429422 2.415902 2.789655 1.394846 4.402889 1.394999 2.415993 0.000000 2.887348 4.751206 5.896077 5.249379 3.573104 1.349299 2.729387 6.172892 4.449666 5.052169 4.264385 2.263311 5.293507 5.443836 4.721834 0.000000 1.882486 5.152441 6.460296 5.270167 4.111851 2.407042 2.407124 6.759276 4.983387 5.849928 4.516972 2.673710 5.894826 6.259338 5.035893 1.379930 0.000000 2.844715 4.455712 5.824674 4.271677 3.572986 2.729286 1.349214 7.072726 4.623810 5.729782 4.179995 2.263209 6.038997 6.354202 5.001698 2.335848 1.380059 0.000000 3.211933 5.923568 6.933821 6.588932 4.758670 2.400457 4.221863 6.233129 5.371944 5.660266 5.198773 3.615483 5.617692 5.778298 5.327060 1.493750 2.503497 3.731397 0.000000 6.470258 2.349494 2.707267 3.485367 1.028294 2.486362 3.209729 6.757032 3.157693 3.559354 4.142043 2.067550 5.453306 4.749033 5.200027 3.811134 4.609656 4.303246 4.759977 0.000000 8.172295 2.891760 2.592863 4.201536 3.573851 4.432593 5.398096 4.567878 2.167717 1.086339 3.408819 4.374276 3.391500 2.140573 3.875779 5.570132 6.477936 6.342398 6.135153 3.373156 0.000000 5.522835 2.891435 4.204337 2.629947 3.576993 3.860236 3.095315 4.567719 2.168002 3.408919 1.086285 3.243909 3.391543 3.875879 2.140279 4.237464 4.159614 3.577494 5.361647 4.408692 4.321469 0.000000 8.468719 4.873550 4.928945 5.941977 5.482121 5.441909 6.730261 2.670185 3.396438 2.147669 3.876808 5.781211 2.162086 1.087069 3.405734 6.187337 7.119870 7.313256 6.329800 5.363828 2.449113 4.962933 0.000000 5.954444 4.872885 5.935040 4.959511 5.481952 4.983593 5.074539 2.670352 3.396240 3.876573 2.147404 4.979693 2.162310 3.405653 1.086976 5.019142 5.102674 5.106703 5.579662 6.064781 4.962738 2.448523 4.311738 0.000000 2.992460 5.114656 6.507877 4.637098 4.409057 3.813359 2.052175 7.747645 5.363968 6.567445 4.777347 3.228912 6.752477 7.179408 5.588787 3.345464 2.159103 1.085601 4.650257 5.219313 7.222006 3.984079 8.180790 5.539378 0.000000 4.304258 5.837475 6.658963 6.718926 4.678760 2.463119 4.692566 6.044045 5.240245 5.277963 5.301626 3.801077 5.435722 5.375875 5.399145 2.143348 3.406616 4.478595 1.095739 4.464293 5.612404 5.658384 5.778960 5.818356 5.480904 0.000000 3.122953 6.365728 7.435437 6.961607 5.427032 3.126114 4.736685 5.704919 5.553803 5.805239 5.156070 4.255425 5.295043 5.683028 5.018103 2.142753 2.831071 4.106919 1.094633 5.520493 6.416038 5.339034 6.224948 5.104954 4.921704 1.763844 0.000000 3.122207 6.752183 7.749930 7.364210 5.430268 3.128547 4.738741 7.297705 6.364449 6.688709 6.207965 4.258176 6.710958 6.855941 6.387818 2.143161 2.830395 4.107626 1.094561 5.389870 7.102895 6.280627 7.381972 6.590944 4.922548 1.764111 1.789860 0.000000 8.408519 6.511433 6.931015 7.260579 7.092020 6.497046 7.667688 1.011286 4.786947 4.022598 4.517950 6.968626 2.106973 2.634966 3.342747 6.790425 7.506558 7.885623 6.708915 7.174722 4.709543 5.453863 2.443953 3.677447 8.619421 6.377319 6.202197 7.757238 0.000000 7.481276 6.511238 7.244214 6.954669 7.091819 6.345603 7.131131 1.011321 4.786888 4.517846 4.022548 6.712364 2.107019 3.342629 2.634998 6.386539 6.806647 7.144902 6.432307 7.397784 5.453963 4.709211 3.677312 2.444078 7.718368 6.391311 5.771244 7.461757 1.751013 0.000000 0.4079991 0.1690895 0.1368772 -14.02757 -14.02703 -10.02180 -9.98511 -9.98107 -9.97237 -9.97223 -9.93246 -9.92969 -9.92893 -9.91993 -9.91978 -9.90711 -7.92812 -5.94775 -5.94574 -5.94338 -1.08172 -0.96547 -0.95560 -0.86660 -0.86217 -0.85911 -0.81413 -0.80109 -0.73561 -0.71683 -0.70548 -0.68793 -0.63990 -0.61816 -0.59715 -0.58776 -0.55453 -0.52705 -0.52093 -0.49825 -0.49488 -0.48987 -0.45184 -0.44489 -0.43209 -0.42522 -0.41857 -0.40383 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 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-3.0245 -6.6982 88.5106 -126.4410 -26.1446 50.1653 -64.2131 -23.2787 27.9400 -12.8845 -13.3148 1.6972 -4837.1848 -2551.5577 -802.5349 -414.8485 16.3118 -562.6114 -34.2870 86.8222 2.4261 -1141.9575 -902.1580 -564.7850 72.2106 62.2408 -117.2913 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 0 332.11229999999983 AuxInfo=1/0/N:19,14,15,10,11,18,16,13,9,17,12,1,8,7,6,5,3,4,2/E:(2,3)(4,5)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,17.1,18.1/rA:30BrSO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s2;s2;s2;;;;s2;s9;s9;s5s6s7;s8;s10s13;s11s13;s6;s1s16;s7s17;s16;s5;s10;s11;s14;s15;s18;s19;s19;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.287699 0.000000 8.610108 1.626592 0.000000 7.089966 1.618576 2.830895 0.000000 6.040138 1.874752 2.675468 2.863985 0.000000 4.225790 4.080068 4.917419 4.503250 2.334151 0.000000 4.209619 3.161521 4.616846 3.248939 2.364745 2.450599 0.000000 9.859335 6.039740 6.725414 6.762664 6.824499 8.398543 6.576043 0.000000 7.626795 1.856040 2.839574 2.851755 2.965902 5.002545 3.483780 4.184848 0.000000 8.685360 2.801024 3.073844 4.068516 3.733385 5.834019 4.644976 3.726844 1.407163 0.000000 7.194606 2.822301 4.113337 3.176648 3.754981 5.379554 3.318406 3.727755 1.406726 2.475377 0.000000 4.656381 2.889530 3.999961 3.346907 1.384391 1.373419 1.373570 7.196958 3.691626 4.649245 4.026614 0.000000 8.964787 4.651625 5.386795 5.420470 5.491334 7.179704 5.388877 1.388285 2.796565 2.460532 2.462161 5.936937 0.000000 9.298256 4.110735 4.460891 5.208686 4.957665 6.874550 5.473744 2.445359 2.413295 1.404294 2.843433 5.690110 1.429593 0.000000 7.930448 4.123789 5.227663 4.547023 4.973773 6.495491 4.408979 2.445506 2.411039 2.840443 1.403873 5.196055 1.429857 2.466359 0.000000 2.960645 5.212860 6.211010 5.406764 3.585986 1.367025 2.830318 9.021500 5.960405 6.871349 6.072673 2.349352 7.891968 7.781235 7.089577 0.000000 1.955531 5.398626 6.670526 5.362422 4.084988 2.404006 2.425690 8.557794 5.863087 6.908652 5.641144 2.701483 7.513750 7.661928 6.547536 1.423923 0.000000 2.918334 4.504227 5.953689 4.383261 3.578131 2.772321 1.359664 7.359890 4.743329 5.887172 4.340084 2.310456 6.306901 6.574492 5.240900 2.444286 1.410916 0.000000 3.306481 6.517634 7.328375 6.743450 4.788109 2.456652 4.335198 10.393247 7.361611 8.181410 7.552640 3.717756 9.288154 9.107060 8.550015 1.505899 2.582479 3.853908 0.000000 6.577944 2.439670 2.618319 3.476927 1.027897 2.487294 3.285664 7.577604 3.718195 4.250505 4.678561 2.075719 6.250556 5.537518 5.871250 3.850368 4.643405 4.382916 4.801864 0.000000 9.190617 2.905657 2.585539 4.356784 3.736358 5.923156 5.155706 4.625492 2.175685 1.094577 3.457726 4.870893 3.461514 2.184347 3.934491 7.087868 7.334518 6.451018 8.292388 3.990427 0.000000 6.523867 2.938395 4.449744 2.769656 3.755985 5.087341 2.807383 4.627712 2.172072 3.455259 1.093279 3.749552 3.463718 3.936261 2.186371 5.637589 5.058612 3.692547 7.142056 4.741163 4.343161 0.000000 10.208872 4.967932 5.039033 6.166528 5.743055 7.662315 6.451553 2.687979 3.410682 2.167409 3.939280 6.555785 2.191242 1.095866 3.460394 8.606270 8.570275 7.548960 9.866021 6.198549 2.517406 5.032110 0.000000 7.901977 4.987740 6.209661 5.158568 5.766742 7.050387 4.792762 2.687197 3.408227 3.936275 2.166025 5.782296 2.190900 3.459990 1.095840 7.471037 6.735862 5.390471 8.937169 6.719636 5.030295 2.520208 4.367589 0.000000 3.030715 5.076872 6.626150 4.776797 4.454219 3.866724 2.094988 7.195189 5.055520 6.240993 4.349464 3.299140 6.260332 6.758609 5.072152 3.446580 2.186205 1.094599 4.761310 5.337028 6.944633 3.588749 7.768223 4.998766 0.000000 4.399967 6.481582 7.058264 6.851847 4.686820 2.506214 4.784465 10.674893 7.465099 8.172119 7.853003 3.877880 9.525895 9.179849 8.899156 2.138465 3.465513 4.581263 1.099885 4.466561 8.136750 7.538999 9.869475 9.400737 5.578364 0.000000 3.195206 7.232201 8.073855 7.554810 5.470773 3.203196 4.853484 10.544603 7.865914 8.609447 7.985947 4.372368 9.535870 9.413256 8.850285 2.164196 2.907704 4.226785 1.105506 5.534855 8.762448 7.626923 10.129536 9.183744 5.025193 1.800366 0.000000 3.191157 7.096919 7.954469 7.094192 5.485659 3.193703 4.859161 11.171612 8.049024 8.975062 8.160436 4.372741 10.049995 9.931111 9.205393 2.163807 2.908465 4.228023 1.105513 5.515413 9.114522 7.627850 10.742160 9.526538 5.024802 1.799340 1.773863 0.000000 10.661578 6.617492 7.104384 7.478565 7.380669 9.014573 7.354385 1.016154 4.788312 4.055554 4.557054 7.855390 2.100563 2.659582 3.372127 9.695724 9.324051 8.181396 11.022011 8.047430 4.787322 5.523411 2.468233 3.700900 8.083043 11.237749 11.146958 11.852196 0.000000 9.850668 6.622835 7.464149 7.166585 7.388417 8.814192 6.830563 1.016141 4.787137 4.555364 4.055109 7.609984 2.100324 3.371783 2.659239 9.314060 8.704109 7.470621 10.702850 8.212957 5.520933 4.789067 3.701613 2.466870 7.158647 11.077749 10.817114 11.431424 1.742497 0.000000 0.4469139 0.1210230 0.1035953 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= 217 217 217 217 217 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9730 NPrTT= 48932 LenC2= 8487 LenP2D= 26843. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 221 RedAO= T EigKep= 6.24D-04 NBF= 221 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 221 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= 211 212 212 212 212 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1204.72895457441 -1204.62318761425 0.105766960157 -1205.09717936979 -0.473991755538 -1205.18267044940 -0.085491079611 -1205.31095409362 -0.128283644216 -1205.32331676089 -0.012362667273 -1205.32628877763 -0.002972016741 -1205.32682792514 -0.000539147502 -1205.32689541665 -0.000067491514 -1205.32689686026 -0.000001443614 -1205.32689728045 -0.000000420184 -1205.32689729753 -0.000000017087 -1205.32689730259 -0.000000005058 -1205.32689730334 -0.000000000745 -1205.32689730345 -0.000000000113 -1205.32689730344 0.000000000010 -1205.32689730348 -0.000000000037 -1205.32689730 17 1.193815877058e+03 -5.959547794700e+03 1.992326318498e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=306535444. IVT= 167785 IEndB= 167785 NGot= 983040000 MDV= 681974970 LenX= 681974970 LenY= 681925688 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= 24531 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.16873939e-01 -3.82907694e+00 -7.23187154e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.016056765 -0.014975784 0.006938805 -0.033516195 -0.077635980 -0.023037090 0.103677690 0.086345074 -0.099478698 -0.038435568 0.048767663 0.148190449 -0.053183006 -0.013459713 -0.027077933 0.001117601 0.000128467 -0.004709086 -0.004260784 0.004261335 0.010333813 -0.006020370 0.017816074 -0.001046932 0.010556290 -0.038409571 0.002986674 0.005426294 -0.001648534 -0.010502590 -0.006501812 -0.004951332 0.009129773 0.031938329 0.038587885 -0.011940376 0.013501335 -0.043131076 0.002377158 0.005469124 0.011812949 -0.013861529 -0.011119978 0.006827554 0.012787164 -0.000343302 -0.033830171 -0.042553656 0.001138598 0.008548918 0.008423389 -0.002903430 0.018256102 0.029590553 0.003160465 -0.003467137 -0.008883027 0.004350029 0.000095999 0.001187614 0.001570839 0.006282753 -0.002637656 -0.002306757 0.005835323 0.004088259 0.003582966 -0.002688857 -0.003614196 -0.001157198 -0.003869732 0.004276002 -0.004929643 -0.000440310 0.006231455 0.003382892 0.003097425 -0.001429128 -0.003312861 -0.007042668 0.003261780 -0.007515267 -0.003979710 0.000436922 0.002382586 -0.003323100 -0.001440498 0.000307899 -0.003809848 0.001972585 0.148190449 0.029543799 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1205.41370108144 -1205.41382150899 -0.000120427553 -1205.41380245476 0.000019054234 -1205.41382322167 -0.000020766911 -1205.41382380957 -0.000000587899 -1205.41382395665 -0.000000147081 -1205.41382398765 -0.000000031001 -1205.41382398966 -0.000000002010 -1205.41382398980 -0.000000000139 -1205.41382398981 -0.000000000005 -1205.41382398984 -0.000000000032 -1205.41382399 11 1.191788195508e+03 -5.770838348815e+03 1.899750346227e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=306535444. IVT= 167785 IEndB= 167785 NGot= 983040000 MDV= 681974970 LenX= 681974970 LenY= 681925688 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= 24531 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.312024 -18.770213 -18.766420 -14.042823 -14.035495 -14.021693 -14.020611 -10.021402 -9.983351 -9.981080 -9.972730 -9.969865 -9.953807 -9.936344 -9.933942 -9.926814 -9.925810 -9.905440 -7.902066 -5.921711 -5.920764 -5.919164 -0.983893 -0.938664 -0.886007 -0.869379 -0.844117 -0.838574 -0.796230 -0.780620 -0.715796 -0.703916 -0.703538 -0.672747 -0.640567 -0.604110 -0.585899 -0.584019 -0.553389 -0.515672 -0.506747 -0.499873 -0.494018 -0.468664 -0.444753 -0.430882 -0.422551 -0.418426 -0.415251 -0.401813 -0.393484 -0.390739 -0.379387 -0.375887 -0.371071 -0.367237 -0.353862 -0.330015 -0.323666 -0.306803 -0.289605 -0.283485 -0.271869 -0.270331 -0.260001 -0.251554 -0.250947 -0.243815 -0.240172 -0.215487 -0.213798 -0.201805 -0.099139 -0.086530 -0.070179 -0.059835 -0.057709 -0.055016 -0.016434 0.007473 0.017956 0.032011 0.039899 0.043212 0.049654 0.062306 0.081795 0.083732 0.086336 0.093758 0.118594 0.124826 0.138006 0.139494 0.143344 0.150620 0.155769 0.159416 0.179766 0.181535 0.194363 0.201830 0.209990 0.240394 0.242482 0.250648 0.254997 0.259387 0.262399 0.267033 0.275250 0.283996 0.288790 0.306565 0.313980 0.320031 0.324742 0.328369 0.337393 0.340285 0.347512 0.357745 0.363625 0.366058 0.370094 0.376249 0.384951 0.389402 0.391894 0.396537 0.407067 0.415152 0.417654 0.420751 0.433559 0.439818 0.452281 0.457058 0.462488 0.470379 0.481708 0.494790 0.502023 0.517851 0.528799 0.546969 0.560000 0.572541 0.596792 0.602402 0.607685 0.609693 0.625516 0.638146 0.639844 0.656262 0.678425 0.684338 0.703533 0.721683 0.734071 0.754133 0.772026 0.775842 0.783656 0.795387 0.814096 0.841029 0.859876 0.872804 0.881109 0.891446 0.903164 0.921128 0.942964 0.952607 0.959225 0.977805 1.014229 1.021972 1.034214 1.051170 1.058051 1.094382 1.114100 1.134405 1.182349 1.197093 1.202820 1.248335 1.308165 1.325109 1.373269 1.404151 1.436987 1.450132 1.475665 1.593057 5.058343 5.090191 5.141583 7.384045 7.730057 22.254533 22.322347 22.423638 22.515051 22.535559 22.553535 22.607426 22.621218 22.661826 22.687332 22.755287 31.456144 31.466391 31.514437 31.528547 41.432776 41.452313 191.630463 121.098472 29.118318 29.118663 22.045017 22.046787 22.045281 22.045321 15.957256 15.956520 15.958063 15.955604 15.954760 15.953204 15.954877 15.954684 15.955100 15.954988 15.955041 18.408792 17.471352 17.477124 17.477624 2.539642 1.869825 2.848650 1.852155 1.947836 2.074472 1.622391 1.001326 1.782466 1.628671 1.672752 1.536062 2.338184 1.638073 1.431704 1.690656 1.898512 1.481068 1.292337 1.392319 1.633135 1.693880 2.252553 1.325381 1.586389 1.147112 1.277008 1.350224 1.651939 1.813438 1.261988 1.466506 1.598507 1.094336 1.170126 1.373081 1.116845 1.304124 1.485300 1.766044 0.806099 1.207076 2.134960 1.428159 2.096102 2.072608 2.329309 1.741010 1.722177 1.586738 3.060027 1.749625 2.261397 1.486506 1.544028 1.934212 2.433716 2.746741 2.779797 0.393263 1.384138 0.332150 0.398926 2.075705 1.437844 1.256881 1.794511 1.305557 1.211908 1.178027 1.020054 1.279533 1.446203 1.738153 1.457737 1.547843 0.994028 1.582464 1.635047 1.002076 1.181456 1.187493 1.442184 1.377153 1.634900 1.317735 1.365333 1.367326 1.701969 1.513268 1.272539 1.802041 1.688215 1.439610 1.904219 2.034841 1.544401 1.544185 1.903431 1.673917 1.774260 2.535198 1.540425 2.253107 2.000307 2.075184 1.684918 1.951759 1.928567 2.397749 2.297455 1.862691 2.263850 1.976971 1.044667 1.665861 2.110590 1.755004 2.531805 2.395943 1.904813 2.356415 2.498911 3.486622 2.266188 2.489945 2.177633 3.006286 2.385640 2.831067 2.229114 2.113407 2.364301 2.284648 2.219066 2.235984 2.138802 2.397436 2.326623 2.450377 2.606859 2.463455 2.647956 2.655218 2.529653 2.684677 2.740109 2.784274 2.953800 2.840807 2.974533 2.885071 2.889685 2.926855 2.871546 2.856407 3.161171 3.002425 2.880728 2.942615 2.552167 2.742942 2.682739 2.878595 2.594521 2.866818 2.774793 2.594502 3.700587 2.874538 3.481826 4.237951 4.218072 3.877323 3.692118 4.616579 13.855249 13.831383 13.869409 29.379537 3.796817 57.409462 57.406385 57.400748 57.409293 57.405712 57.406579 57.393067 57.391285 57.381323 57.397226 57.383467 80.070553 80.071017 80.072302 80.070458 105.854863 105.852639 495.412928 1.191788195508D+03 PT4458.200S Mon Jan 8 01:03:49 2018 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 Br S O O N N N N C C C C C C C C C C C H H H H H H H H H H H 0.056404 1.123389 -0.556280 -0.508850 -0.593113 0.000119 0.081819 -0.698063 -0.181031 -0.225443 -0.200057 -0.090568 0.541483 -0.398048 -0.406480 0.286154 -0.219595 -0.257337 -0.789329 0.344124 0.273441 0.284099 0.236353 0.236944 0.273712 0.262931 0.249408 0.252490 0.310750 0.310573 0.00000 -14.02169 -14.02061 -10.02140 -9.98335 -9.98108 -9.97273 -9.96986 -9.95381 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-0.04491 0.11451 0.13014 0.03927 0.06255 -0.04048 -0.11207 -0.15259 0.05708 -0.11894 -0.02615 -0.10826 0.49167 0.04057 -0.31933 0.13351 0.01871 -0.05244 0.23291 0.21298 -0.44457 1.37677 -1.27781 0.89434 0.98478 -0.71287 0.58861 0.21070 -0.51165 -0.96611 0.75007 0.25809 -0.43509 0.12495 0.29767 -0.06360 0.15713 -0.67303 -0.71700 -0.07352 -0.13959 0.05424 0.15352 -0.26735 -0.00362 0.31799 0.03178 0.12704 -0.05573 0.09108 0.06162 0.48845 0.02844 0.06551 0.43377 0.07439 -0.09246 -0.00784 -0.00900 -0.01047 -0.07190 -0.00922 -0.01862 -0.00153 -0.00098 0.04385 0.00137 0.01642 0.01634 0.00255 -0.00364 -0.00198 -0.00881 0.00042 -0.02126 0.00023 -0.00179 -0.01793 0.00959 -0.01417 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.21477 0.79040 1.08059 1.26685 1.31340 0.30264 0.47256 0.48419 0.01339 0.01971 0.02504 0.74105 1.22736 0.97805 1.00475 1.14670 0.58097 1.79614 1.79765 1.79632 0.20965 0.20893 0.20823 0.68409 0.70850 0.70135 0.44921 0.47036 0.30375 1.13286 0.85889 0.97983 1.01325 1.11801 1.14178 1.00497 0.44488 0.45042 0.39545 1.13288 0.85886 0.98348 1.01620 1.15714 1.14538 0.95485 0.45186 0.44174 0.34783 1.15940 0.83085 0.82876 0.83430 0.97973 1.09248 0.95802 0.24433 0.40577 0.27006 1.15975 0.83031 0.88824 0.73853 0.90304 0.93346 1.09398 -0.05196 0.27794 0.30541 1.15974 0.83030 0.88936 0.74107 1.07184 0.88344 0.97699 0.20799 0.19983 0.08234 1.15903 0.83141 0.81191 0.75873 1.05534 1.06295 1.03793 0.32778 0.34140 0.30048 1.17437 0.81397 0.74595 0.56706 0.86418 0.81579 0.91740 0.10633 0.05455 0.02991 1.17440 0.81406 0.75662 0.53997 0.84579 0.85689 0.90773 0.05025 0.08956 0.18936 1.17441 0.81403 0.76086 0.52583 0.89156 0.84073 0.87485 0.13902 0.04568 0.08062 1.17439 0.81434 0.78364 0.23759 0.85613 0.81585 0.86988 0.03413 0.14289 0.19572 1.17447 0.81412 0.77379 0.30583 0.84658 0.80506 0.89604 -0.03668 0.03123 -0.12783 1.17431 0.81417 0.74550 0.53904 0.89034 0.86688 0.87709 0.21199 0.16991 0.10053 1.17431 0.81416 0.74511 0.54469 0.86387 0.87469 0.89714 0.11404 0.20396 0.17629 1.17450 0.81401 0.77721 0.32693 0.87760 0.76508 0.88747 -0.04789 0.12868 0.00948 1.17445 0.81400 0.74150 0.65852 0.81352 0.84147 0.90095 0.03029 0.21727 0.04884 1.17444 0.81407 0.77484 0.46036 0.85801 0.78328 0.93776 0.07560 0.16393 0.17093 1.17417 0.81430 0.72467 0.73132 0.89533 0.93719 0.91062 0.15996 0.21795 0.20660 0.47744 0.16183 0.50694 0.20865 0.50559 0.20957 0.51331 0.25455 0.51353 0.25499 0.51276 0.22936 0.50690 0.23453 0.50389 0.24575 0.50367 0.24324 0.49377 0.19042 0.49375 0.19003 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 Br S O O N N N N C C C C C C C C C C C H H H H H H H H H H H 0.016468 0.986944 -0.540344 -0.490213 -0.603694 -0.078700 -0.042908 -0.686955 -0.089505 -0.224628 -0.147590 0.075424 0.517408 -0.389763 -0.408258 0.286933 -0.240814 -0.213242 -0.772107 0.360732 0.284414 0.284843 0.232137 0.231483 0.257881 0.258571 0.250358 0.253088 0.315815 0.316223 0.00000 9.71131908e-01 -2.84077678e+00 3.50014882e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4684 -7.2205 0.8896 7.6825 -99.5002 -130.6579 -120.6871 -23.9244 10.0004 -8.4131 17.4482 -13.7095 -3.7387 -23.9244 10.0004 -8.4131 215.9430 15.2229 44.8649 84.7317 -78.0699 0.0960 44.4117 -2.5099 38.1785 -20.9793 -7084.4459 -1780.4427 -1116.7750 -679.9818 -246.4694 -425.0151 233.8865 -352.3670 247.9200 -1340.5700 -1417.0594 -442.7700 15.8683 0.1244 -127.8971 0 -1205.413824 5.573E-9 3.703E-5 12.9723194,-10.1926772,-2.7796422,-17.7871937,7.435083,-6.2549705 C01 [X(C11H11Br1N4O2S1)] 0.9711319 -2.8407768 0.3500149 @ -0.000011186 -0.000015307 -0.000004133 -0.000029360 0.000035015 0.000240872 0.000040027 0.000049418 -0.000065670 0.000062733 -0.000086291 -0.000102679 -0.000015349 -0.000041352 -0.000006373 0.000032869 0.000012738 0.000034090 0.000014068 0.000007159 0.000000948 -0.000013028 0.000019494 -0.000015208 -0.000033724 0.000064213 -0.000030112 0.000027959 -0.000022315 0.000023674 0.000007318 -0.000027465 0.000017240 -0.000065377 -0.000035229 -0.000020270 0.000011264 -0.000022395 0.000007528 -0.000012300 0.000026304 -0.000024013 -0.000014067 0.000013190 -0.000001839 -0.000027006 -0.000035180 -0.000027515 0.000046921 0.000016769 -0.000004601 -0.000028603 0.000008084 0.000005026 0.000011236 0.000028381 0.000003769 -0.000012420 0.000035716 -0.000009846 -0.000006199 0.000009402 0.000000787 -0.000001360 -0.000004367 0.000002520 0.000002264 0.000000853 0.000001107 0.000000747 -0.000013734 -0.000006943 0.000003113 -0.000011404 -0.000008435 -0.000000494 0.000004849 0.000005512 0.000003120 0.000003244 -0.000003520 -0.000005240 -0.000004578 0.000002057 0.000005239 -0.000004363 -0.000005256 0.000006836 -0.000010850 -0.000008717 332.11229999999983 AuxInfo=1/0/N:19,14,15,10,11,18,16,13,9,17,12,1,8,7,6,5,3,4,2/E:(2,3)(4,5)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,17.1,18.1/rA:30BrSO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s2;s2;s2;;;;s2;s9;s9;s5s6s7;s8;s10s13;s11s13;s6;s1s16;s7s17;s16;s5;s10;s11;s14;s15;s18;s19;s19;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000227298 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H11BrN4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.11229999999983 0 1 AuxInfo=1/0/N:19,14,15,10,11,18,16,13,9,17,12,1,8,7,6,5,3,4,2/E:(2,3)(4,5)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,17.1,18.1/rA:30BrSO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s2;s2;s2;;;;s2;s9;s9;s5s6s7;s8;s10s13;s11s13;s6;s1s16;s7s17;s16;s5;s10;s11;s14;s15;s18;s19;s19;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25627.inp" -scrdir="/scratch/" chk=000227298-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 000227298 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 79 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 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 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 2 2 2 2 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 (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| 0.000302 0.000057 0.081121 0.031462 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.038684e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1473.8859728117 221 507 221 72 72 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 30 30 30 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 0 332.11229999999983 AuxInfo=1/0/N:19,14,15,10,11,18,16,13,9,17,12,1,8,7,6,5,3,4,2/E:(2,3)(4,5)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,17.1,18.1/rA:30BrSO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s2;s2;s2;;;;s2;s9;s9;s5s6s7;s8;s10s13;s11s13;s6;s1s16;s7s17;s16;s5;s10;s11;s14;s15;s18;s19;s19;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.287699 0.000000 8.610108 1.626592 0.000000 7.089965 1.618576 2.830896 0.000000 6.040137 1.874753 2.675468 2.863985 0.000000 4.225790 4.080068 4.917419 4.503250 2.334150 0.000000 4.209618 3.161521 4.616846 3.248939 2.364745 2.450598 0.000000 9.859335 6.039740 6.725414 6.762664 6.824499 8.398542 6.576043 0.000000 7.626794 1.856040 2.839575 2.851755 2.965903 5.002544 3.483780 4.184848 0.000000 8.685360 2.801024 3.073844 4.068516 3.733385 5.834019 4.644976 3.726845 1.407163 0.000000 7.194606 2.822301 4.113337 3.176648 3.754981 5.379554 3.318406 3.727755 1.406725 2.475378 0.000000 4.656381 2.889531 3.999961 3.346907 1.384391 1.373419 1.373570 7.196958 3.691626 4.649246 4.026614 0.000000 8.964787 4.651624 5.386795 5.420470 5.491334 7.179704 5.388877 1.388285 2.796564 2.460532 2.462161 5.936937 0.000000 9.298256 4.110735 4.460891 5.208686 4.957665 6.874549 5.473743 2.445359 2.413295 1.404294 2.843433 5.690110 1.429592 0.000000 7.930448 4.123788 5.227663 4.547024 4.973773 6.495491 4.408979 2.445506 2.411039 2.840443 1.403874 5.196056 1.429857 2.466358 0.000000 2.960644 5.212861 6.211011 5.406764 3.585986 1.367026 2.830319 9.021501 5.960405 6.871349 6.072674 2.349353 7.891968 7.781235 7.089578 0.000000 1.955531 5.398626 6.670527 5.362423 4.084988 2.404006 2.425691 8.557795 5.863087 6.908653 5.641145 2.701483 7.513751 7.661929 6.547537 1.423923 0.000000 2.918334 4.504228 5.953690 4.383261 3.578130 2.772321 1.359664 7.359890 4.743329 5.887173 4.340085 2.310456 6.306901 6.574492 5.240901 2.444286 1.410916 0.000000 3.306480 6.517635 7.328375 6.743450 4.788108 2.456652 4.335198 10.393247 7.361611 8.181410 7.552639 3.717756 9.288154 9.107059 8.550015 1.505898 2.582478 3.853907 0.000000 6.577944 2.439670 2.618319 3.476928 1.027897 2.487294 3.285663 7.577604 3.718194 4.250505 4.678561 2.075719 6.250555 5.537518 5.871250 3.850369 4.643405 4.382916 4.801864 0.000000 9.190617 2.905657 2.585539 4.356785 3.736358 5.923156 5.155706 4.625493 2.175686 1.094577 3.457726 4.870893 3.461514 2.184347 3.934490 7.087868 7.334519 6.451018 8.292388 3.990427 0.000000 6.523867 2.938394 4.449743 2.769655 3.755984 5.087341 2.807383 4.627712 2.172071 3.455260 1.093279 3.749552 3.463718 3.936261 2.186372 5.637590 5.058612 3.692547 7.142055 4.741162 4.343161 0.000000 10.208872 4.967931 5.039033 6.166529 5.743055 7.662314 6.451553 2.687980 3.410682 2.167409 3.939281 6.555785 2.191242 1.095866 3.460393 8.606270 8.570275 7.548960 9.866021 6.198549 2.517406 5.032110 0.000000 7.901976 4.987740 6.209661 5.158568 5.766742 7.050386 4.792761 2.687197 3.408227 3.936276 2.166026 5.782296 2.190901 3.459990 1.095841 7.471037 6.735862 5.390471 8.937168 6.719635 5.030295 2.520208 4.367590 0.000000 3.030715 5.076872 6.626150 4.776797 4.454219 3.866724 2.094988 7.195189 5.055520 6.240993 4.349465 3.299140 6.260332 6.758609 5.072152 3.446579 2.186205 1.094599 4.761310 5.337028 6.944633 3.588749 7.768223 4.998766 0.000000 4.399967 6.481582 7.058264 6.851847 4.686820 2.506214 4.784465 10.674893 7.465099 8.172120 7.853003 3.877880 9.525895 9.179849 8.899157 2.138465 3.465512 4.581262 1.099885 4.466561 8.136751 7.538999 9.869475 9.400737 5.578363 0.000000 3.195205 7.232202 8.073855 7.554809 5.470773 3.203196 4.853484 10.544603 7.865913 8.609447 7.985946 4.372368 9.535869 9.413256 8.850285 2.164195 2.907703 4.226784 1.105506 5.534855 8.762448 7.626922 10.129536 9.183743 5.025192 1.800366 0.000000 3.191156 7.096919 7.954469 7.094191 5.485658 3.193703 4.859161 11.171612 8.049024 8.975062 8.160436 4.372741 10.049995 9.931110 9.205393 2.163806 2.908464 4.228022 1.105513 5.515413 9.114522 7.627850 10.742160 9.526538 5.024801 1.799340 1.773863 0.000000 10.661578 6.617492 7.104384 7.478566 7.380669 9.014573 7.354386 1.016155 4.788313 4.055555 4.557054 7.855390 2.100564 2.659582 3.372127 9.695724 9.324052 8.181397 11.022011 8.047430 4.787322 5.523411 2.468233 3.700901 8.083044 11.237750 11.146958 11.852196 0.000000 9.850668 6.622835 7.464150 7.166586 7.388417 8.814192 6.830563 1.016141 4.787137 4.555364 4.055109 7.609984 2.100325 3.371783 2.659239 9.314060 8.704110 7.470622 10.702849 8.212956 5.520933 4.789067 3.701613 2.466871 7.158647 11.077749 10.817114 11.431424 1.742497 0.000000 C11H11BrN4O2S 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 0 332.11229999999983 AuxInfo=1/0/N:19,14,15,10,11,18,16,13,9,17,12,1,8,7,6,5,3,4,2/E:(2,3)(4,5)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,17.1,18.1/rA:30BrSO1O1NN2N2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;s2;s2;s2;;;;s2;s9;s9;s5s6s7;s8;s10s13;s11s13;s6;s1s16;s7s17;s16;s5;s10;s11;s14;s15;s18;s19;s19;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4469140 0.1210230 0.1035953 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= 9730 NPrTT= 48932 LenC2= 8487 LenP2D= 26843. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 221 RedAO= T EigKep= 6.24D-04 NBF= 221 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 221 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= 211 211 211 212 212 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1204.78401950201 -1204.33954021411 0.444479287897 -1204.90164739761 -0.562107183493 -1205.14779445835 -0.246147060744 -1205.31657849733 -0.168784038977 -1205.37439693337 -0.057818436047 -1205.40752483015 -0.033127896779 -1205.41283366736 -0.005308837203 -1205.41362521709 -0.000791549734 -1205.41374424231 -0.000119025219 -1205.41374761586 -0.000003373556 -1205.41374865419 -0.000001038323 -1205.41374888757 -0.000000233379 -1205.41374890797 -0.000000020400 -1205.41374891234 -0.000000004370 -1205.41374891307 -0.000000000729 -1205.41374891313 -0.000000000066 -1205.41374891311 0.000000000021 -1205.41374891 18 1.191788504895e+03 -5.770838575877e+03 1.899750349257e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=306535804. IVT= 168145 IEndB= 168145 NGot= 939524096 MDV= 638458706 LenX= 638458706 LenY= 638409424 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= 24531 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523571 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=306376891. 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= 24531 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 92 vectors produced by pass 0 Test12= 1.15D-14 1.08D-09 XBig12= 5.83D+02 1.12D+01. AX will form 92 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.15D-14 1.08D-09 XBig12= 1.76D+02 2.02D+00. 90 vectors produced by pass 2 Test12= 1.15D-14 1.08D-09 XBig12= 1.01D+00 1.21D-01. 90 vectors produced by pass 3 Test12= 1.15D-14 1.08D-09 XBig12= 8.30D-04 2.87D-03. 79 vectors produced by pass 4 Test12= 1.15D-14 1.08D-09 XBig12= 1.99D-07 3.97D-05. 16 vectors produced by pass 5 Test12= 1.15D-14 1.08D-09 XBig12= 2.44D-11 5.93D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.08D-09 XBig12= 4.39D-15 9.02D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 460 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.985 -4.020 212.724 17.006 15.629 130.762 481.339 22.267 459.210 59.374 62.563 302.338 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2119.200S Mon Jan 8 01:12:56 2018 -88.31201 -18.77021 -18.76640 -14.04282 -14.03550 -14.02169 -14.02062 -10.02141 -9.98335 -9.98109 -9.97272 -9.96987 -9.95379 -9.93635 -9.93395 -9.92681 -9.92582 -9.90544 -7.90206 -5.92170 -5.92076 -5.91916 -0.98389 -0.93867 -0.88600 -0.86938 -0.84412 -0.83857 -0.79622 -0.78062 -0.71579 -0.70392 -0.70354 -0.67275 -0.64057 -0.60411 -0.58590 -0.58402 -0.55339 -0.51567 -0.50673 -0.49988 -0.49402 -0.46866 -0.44475 -0.43088 -0.42255 -0.41843 -0.41526 -0.40182 -0.39348 -0.39074 -0.37939 -0.37589 -0.37107 -0.36724 -0.35386 -0.33002 -0.32366 -0.30681 -0.28961 -0.28349 -0.27186 -0.27033 -0.26000 -0.25156 -0.25094 -0.24381 -0.24016 -0.21549 -0.21380 -0.20181 -0.09914 -0.08653 -0.07017 -0.05984 -0.05771 -0.05502 -0.01643 0.00749 0.01797 0.03202 0.03990 0.04326 0.04961 0.06231 0.08180 0.08373 0.08634 0.09376 0.11859 0.12482 0.13800 0.13948 0.14334 0.15062 0.15577 0.15942 0.17976 0.18153 0.19435 0.20179 0.20999 0.24037 0.24241 0.25060 0.25496 0.25938 0.26236 0.26695 0.27522 0.28400 0.28878 0.30654 0.31398 0.32003 0.32475 0.32837 0.33736 0.34031 0.34750 0.35778 0.36367 0.36606 0.37010 0.37625 0.38496 0.38940 0.39190 0.39653 0.40707 0.41514 0.41767 0.42074 0.43357 0.43980 0.45228 0.45704 0.46249 0.47034 0.48168 0.49478 0.50207 0.51784 0.52878 0.54696 0.56001 0.57254 0.59674 0.60242 0.60768 0.60969 0.62549 0.63813 0.63979 0.65623 0.67841 0.68435 0.70352 0.72166 0.73409 0.75415 0.77203 0.77583 0.78366 0.79539 0.81410 0.84107 0.85989 0.87280 0.88110 0.89142 0.90317 0.92113 0.94299 0.95260 0.95923 0.97782 1.01422 1.02192 1.03421 1.05113 1.05805 1.09438 1.11409 1.13440 1.18231 1.19707 1.20279 1.24832 1.30816 1.32512 1.37325 1.40413 1.43698 1.45014 1.47564 1.59303 5.05836 5.09021 5.14160 7.38408 7.73008 22.25453 22.32235 22.42363 22.51505 22.53555 22.55353 22.60743 22.62121 22.66183 22.68733 22.75529 31.45614 31.46639 31.51443 31.52854 41.43278 41.45233 191.63048 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 Br S O O N N N N C C C C C C C C C C C H H H H H H H H H H H 0.016446 0.987123 -0.540392 -0.490271 -0.603787 -0.078646 -0.042908 -0.686905 -0.089259 -0.224519 -0.147907 0.075394 0.517265 -0.389808 -0.408087 0.286906 -0.240675 -0.213327 -0.772104 0.360737 0.284332 0.284879 0.232156 0.231451 0.257873 0.258566 0.250351 0.253090 0.315809 0.316218 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 Br S O O N N N N C C C C C C C C C C C 0.016446 0.987123 -0.540392 -0.490271 -0.243050 -0.078646 -0.042908 -0.054878 -0.089259 0.059813 0.136972 0.075394 0.517265 -0.157652 -0.176636 0.286906 -0.240675 0.044546 -0.010097 0.00000 -7.15326095e-01 2.61198744e+00 -1.34236320e+00 2.90984796e+02 -4.02019598e+00 2.12723666e+02 1.70064904e+01 1.56288311e+01 1.30761966e+02 -8.3797 -2.4617 -0.0017 0.0005 0.0006 4.5783 15.5515 30.4188 46.9713 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4903 30.4038 46.9592 50.2337 80.1357 104.5097 112.8290 136.3862 147.1858 185.5880 191.7195 201.1846 230.7278 237.9106 281.7347 295.6410 298.3844 331.7333 384.3836 404.7548 410.7133 411.4013 415.1491 436.3668 440.4885 459.4256 521.0681 528.1300 543.8486 600.7754 609.2875 622.3351 645.3231 689.9576 719.8920 770.0764 784.4858 802.3254 811.0161 817.9113 834.0033 905.8576 929.8291 948.5699 953.7779 965.3409 980.6403 998.4838 1012.0561 1023.1878 1043.2748 1050.1987 1133.7721 1185.7510 1189.5824 1234.5767 1273.4386 1303.0355 1304.3749 1324.2666 1387.8276 1397.5602 1401.2891 1424.6571 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