Gaussian 09 GINC-KIMIK2032 CBGUSER 000278032 EM64L-G09RevD.01 25-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 359.95989999999983 0 1 AuxInfo=1/0/N:17,13,15,10,12,18,7,6,9,16,14,8,11,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26BrBrO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s4s6;s7;s6;s3s4s9;s8;s7;s5s10;s9;s1s12s14;s13;s2s15s17;s10;s4;s12;s13;s15;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24473.inp" -scrdir="/scratch/" chk=000278032.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 000278032 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 79 79 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 12 12 13 13 14 15 15 17 17 16 18 11 8 11 20 14 25 26 7 8 10 9 13 12 11 15 14 19 16 21 17 22 16 18 23 18 24 1.8979 1.905 1.2182 1.4138 1.4162 1.0234 1.4079 1.0112 1.0126 1.4668 1.4176 1.4064 1.4098 1.4131 1.4162 1.4809 1.4087 1.4021 1.0907 1.38 1.0918 1.3893 1.0917 1.4199 1.3885 1.0979 1.405 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 14 14 25 7 7 8 6 6 9 4 4 6 7 7 11 6 6 14 3 3 4 8 8 16 7 7 17 5 5 10 9 9 18 1 1 12 13 13 18 2 2 15 4 4 4 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 11 20 20 25 26 26 8 10 10 9 13 13 6 12 12 11 15 15 14 19 19 4 9 9 16 21 21 17 22 22 10 16 16 18 23 23 12 14 14 18 24 24 15 17 17 123.4132 118.8778 117.7085 115.8939 117.955 111.6939 119.1461 121.9001 118.9537 119.5449 121.9657 118.4894 120.1921 119.1782 120.6297 121.5055 120.8583 117.6361 120.9677 119.3181 119.7108 117.6747 126.1291 116.1961 118.9895 120.2736 120.7364 120.9148 119.5373 119.5477 122.0887 119.0421 118.6761 119.1303 119.017 121.8527 121.5566 116.658 121.7803 119.5234 120.1843 120.2924 119.7107 119.2056 121.0837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 11 11 20 20 8 8 20 20 25 25 26 26 8 8 10 10 7 7 10 10 7 7 8 8 6 6 13 13 6 6 9 9 4 4 6 6 7 7 15 15 7 7 11 11 6 6 19 19 8 8 21 21 7 7 22 22 5 5 10 10 9 9 23 23 13 13 24 24 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 8 8 8 8 11 11 11 11 14 14 14 14 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 13 13 13 13 12 12 12 12 11 11 11 11 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 6 12 6 12 3 9 3 9 10 16 10 16 9 13 9 13 4 12 4 12 14 19 14 19 11 15 11 15 17 22 17 22 16 21 16 21 3 4 3 4 18 23 18 23 5 16 5 16 1 14 1 14 18 24 18 24 1 12 1 12 2 17 2 17 2 15 2 15 0.1332 -179.8789 179.8575 -0.1546 -179.8389 0.1536 0.4338 -179.5737 17.5373 -167.5809 153.8239 -31.2943 0.5228 -179.4485 -179.3282 0.7006 -0.4719 179.5404 179.3835 -0.6042 -179.7448 -0.4162 0.404 179.7326 -0.2382 179.8877 179.7341 -0.14 -179.9127 0.232 0.1157 -179.7395 -179.6813 0.5723 0.3065 -179.4399 179.897 -0.0948 -0.2251 179.7832 0.0444 -179.9768 -179.8344 0.1444 174.9841 0.0842 -4.3419 -179.2417 -178.9575 0.1997 0.7877 179.9449 0.0036 -179.9602 179.8588 -0.105 3.7427 -175.4538 178.8007 -0.3958 -179.9527 0.0792 0.0691 -179.899 179.9283 -0.1034 -0.1079 179.8603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 156 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 26 26 26 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= 7503 NPrTT= 38047 LenC2= 6959 LenP2D= 23472. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 198 RedAO= T EigKep= 2.68D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00513 0.01253 0.01282 0.01494 0.01530 0.01611 0.01696 0.01726 0.01786 0.01817 0.01857 0.01970 0.02035 0.02040 0.02054 0.02072 0.02085 0.02094 0.02125 0.02136 0.02174 0.02175 0.03799 0.15486 0.15997 0.16000 0.16000 0.16003 0.16013 0.16025 0.16067 0.18158 0.18609 0.22415 0.22714 0.23162 0.23698 0.23800 0.24557 0.24662 0.24987 0.25000 0.25000 0.25011 0.25241 0.28226 0.33336 0.33925 0.34490 0.34605 0.34644 0.34836 0.35273 0.38452 0.40240 0.40541 0.41171 0.41555 0.42813 0.43436 0.43521 0.43768 0.43854 0.44552 0.44999 0.45738 0.45889 0.46318 0.47441 0.48582 0.49031 0.89711 RFO step: Lambda=-1.03101015D-06. 1 2 3 0.00099198 0.00000145 0.00000000 0.00002824 0.00002821 0.00002821 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 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.71275 3.70370 2.40093 2.65900 2.64503 1.93585 2.62583 1.91847 1.92157 2.78299 2.70169 2.67678 2.70572 2.69309 2.67625 2.81253 2.68010 2.68171 2.06884 2.64444 2.06854 2.65372 2.06708 2.70288 2.64386 2.06738 2.67725 2.06671 2.19726 2.07954 2.00639 2.10660 2.10245 2.07414 2.06335 2.15570 2.06414 2.08539 2.14648 2.05132 2.09252 2.09261 2.09805 2.12672 2.11597 2.04050 2.14420 2.09032 2.04866 2.10922 2.17281 2.00114 2.09182 2.09795 2.09342 2.12177 2.10130 2.06011 2.11880 2.12707 2.03732 2.08178 2.05892 2.14248 2.07071 2.08163 2.13085 2.08312 2.10060 2.09947 2.09234 2.07844 2.11241 0.00100 -3.14035 -3.14093 0.00090 -3.13793 -0.00245 0.00399 3.13947 0.00492 -3.13638 -3.13584 0.00604 -0.00051 3.14054 3.14134 -0.00079 0.00060 -3.14123 -3.14123 0.00012 3.14010 -0.00187 -0.00123 3.13997 -0.00106 3.14092 3.14104 -0.00017 -3.14103 0.00027 0.00003 3.14134 -3.14112 0.00024 0.00072 -3.14111 3.13766 0.00243 -0.00430 -3.13953 0.00020 3.14151 -3.14103 0.00028 -3.13988 0.00144 0.00209 -3.13978 -3.14124 -0.00050 0.00059 3.14133 0.00007 3.14155 -3.14125 0.00024 -0.00168 3.14076 3.14019 -0.00055 3.14150 -0.00010 0.00021 -3.14139 3.14155 -0.00003 0.00007 -3.14152 0.00000 0.00003 0.00016 -0.00011 -0.00011 0.00005 -0.00005 -0.00005 -0.00001 -0.00012 0.00006 0.00002 0.00004 -0.00002 0.00003 0.00008 0.00001 0.00000 0.00002 0.00002 0.00001 0.00002 0.00002 -0.00005 -0.00001 0.00000 0.00001 0.00000 0.00005 -0.00001 -0.00004 0.00000 -0.00005 0.00005 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00007 -0.00006 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00015 0.00010 -0.00016 0.00009 -0.00003 -0.00004 -0.00004 -0.00005 0.00002 0.00004 -0.00001 0.00001 -0.00003 -0.00003 -0.00001 0.00000 0.00004 0.00003 0.00001 0.00001 0.00006 0.00004 0.00004 0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00011 0.00017 -0.00009 -0.00002 0.00000 -0.00004 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00004 -0.00004 0.00000 0.00007 -0.00003 0.00004 0.00017 0.00007 0.00005 -0.00002 -0.00002 -0.00002 0.00003 -0.00006 -0.00004 0.00000 -0.00010 0.00002 -0.00003 0.00003 0.00001 -0.00002 0.00004 0.00002 0.00001 0.00001 0.00002 -0.00006 0.00002 0.00004 -0.00022 -0.00010 -0.00025 0.00002 -0.00004 0.00002 -0.00004 0.00001 0.00003 0.00003 -0.00008 0.00005 0.00003 -0.00002 -0.00001 -0.00009 0.00006 0.00004 -0.00005 0.00002 0.00003 -0.00004 0.00004 0.00000 -0.00004 0.00002 0.00002 -0.00018 0.00008 0.00011 0.00003 0.00000 -0.00003 -0.00001 0.00006 -0.00005 0.00004 -0.00002 -0.00002 0.00001 0.00003 -0.00004 -0.00083 -0.00099 -0.00054 -0.00069 -0.00327 0.00212 -0.00356 0.00184 0.00149 0.00255 -0.00201 -0.00095 0.00043 0.00087 -0.00024 0.00020 -0.00055 -0.00040 0.00008 0.00024 0.00047 0.00035 -0.00021 -0.00033 0.00096 0.00051 0.00055 0.00009 -0.00040 -0.00034 0.00003 0.00009 0.00020 0.00000 0.00004 -0.00016 0.00347 -0.00215 0.00391 -0.00171 -0.00016 0.00011 -0.00060 -0.00032 0.00090 -0.00010 0.00102 0.00001 -0.00018 -0.00037 0.00001 -0.00018 -0.00008 0.00001 -0.00014 -0.00005 -0.00080 -0.00061 0.00021 0.00040 0.00014 0.00011 -0.00015 -0.00018 -0.00002 0.00000 -0.00011 -0.00008 -0.00011 0.00015 0.00000 -0.00019 -0.00013 0.00010 0.00000 -0.00024 -0.00009 -0.00026 0.00004 0.00013 0.00008 -0.00005 0.00018 0.00026 0.00004 0.00005 0.00000 0.00007 -0.00002 0.00001 0.00006 -0.00003 -0.00001 -0.00001 0.00003 -0.00002 0.00024 -0.00006 -0.00018 0.00000 -0.00020 0.00020 -0.00007 0.00015 -0.00008 0.00004 0.00003 -0.00008 0.00002 0.00006 -0.00008 0.00006 0.00002 -0.00008 0.00015 -0.00011 -0.00004 0.00021 0.00008 -0.00029 0.00010 -0.00015 0.00005 0.00012 -0.00005 -0.00007 0.00034 -0.00028 -0.00007 -0.00003 0.00005 -0.00001 0.00002 0.00000 -0.00002 -0.00010 0.00006 0.00004 0.00000 -0.00007 0.00006 0.00003 0.00025 -0.00007 0.00015 -0.00064 0.00021 -0.00055 0.00030 -0.00326 -0.00542 -0.00018 -0.00234 0.00006 0.00001 0.00029 0.00024 -0.00017 -0.00039 -0.00038 -0.00060 0.00052 0.00056 0.00075 0.00079 0.00019 0.00018 0.00023 0.00022 -0.00020 -0.00002 -0.00024 -0.00006 -0.00030 0.00003 -0.00008 0.00025 0.00057 -0.00031 0.00058 -0.00031 -0.00006 -0.00004 -0.00007 -0.00005 -0.00224 -0.00019 -0.00229 -0.00023 0.00006 0.00067 -0.00026 0.00035 0.00009 0.00008 -0.00008 -0.00009 0.00214 0.00153 0.00008 -0.00053 -0.00004 -0.00009 -0.00006 -0.00011 0.00003 0.00008 0.00004 0.00009 -0.00010 0.00011 -0.00003 -0.00018 -0.00005 0.00008 0.00004 -0.00007 -0.00002 -0.00021 0.00003 0.00011 0.00006 -0.00002 0.00012 0.00023 0.00003 -0.00005 0.00002 0.00004 0.00001 0.00002 0.00004 0.00001 0.00001 0.00000 0.00004 0.00000 0.00018 -0.00004 -0.00014 -0.00003 -0.00011 0.00014 -0.00005 0.00012 -0.00006 0.00000 0.00004 -0.00004 0.00004 -0.00002 -0.00002 0.00009 0.00000 -0.00009 0.00006 -0.00005 -0.00001 0.00017 0.00011 -0.00026 0.00006 -0.00011 0.00005 0.00008 -0.00003 -0.00005 0.00016 -0.00020 0.00004 0.00000 0.00005 -0.00004 0.00001 0.00006 -0.00007 -0.00006 0.00004 0.00002 0.00001 -0.00004 0.00003 -0.00080 -0.00074 -0.00060 -0.00054 -0.00391 0.00233 -0.00411 0.00214 -0.00177 -0.00287 -0.00219 -0.00329 0.00049 0.00089 0.00005 0.00045 -0.00072 -0.00078 -0.00030 -0.00036 0.00098 0.00091 0.00054 0.00047 0.00115 0.00069 0.00078 0.00031 -0.00060 -0.00036 -0.00021 0.00003 -0.00010 0.00003 -0.00004 0.00009 0.00404 -0.00246 0.00449 -0.00202 -0.00022 0.00007 -0.00067 -0.00037 -0.00134 -0.00029 -0.00127 -0.00022 -0.00013 0.00030 -0.00025 0.00017 0.00002 0.00009 -0.00022 -0.00015 0.00134 0.00092 0.00029 -0.00013 0.00010 0.00002 -0.00021 -0.00029 0.00000 0.00008 -0.00007 0.00001 3.71265 3.70381 2.40089 2.65882 2.64497 1.93593 2.62587 1.91840 1.92156 2.78278 2.70172 2.67689 2.70578 2.69307 2.67637 2.81276 2.68014 2.68166 2.06886 2.64448 2.06855 2.65374 2.06713 2.70289 2.64386 2.06738 2.67729 2.06671 2.19744 2.07950 2.00625 2.10657 2.10234 2.07428 2.06329 2.15582 2.06407 2.08539 2.14652 2.05128 2.09257 2.09259 2.09803 2.12681 2.11597 2.04041 2.14426 2.09027 2.04866 2.10939 2.17291 2.00088 2.09188 2.09784 2.09346 2.12185 2.10128 2.06006 2.11896 2.12687 2.03736 2.08178 2.05897 2.14244 2.07072 2.08169 2.13077 2.08305 2.10064 2.09949 2.09235 2.07840 2.11244 0.00020 -3.14109 -3.14154 0.00036 3.14134 -0.00012 -0.00012 -3.14158 0.00315 -3.13925 -3.13803 0.00275 -0.00002 3.14143 3.14138 -0.00035 -0.00012 3.14117 -3.14153 -0.00025 3.14108 -0.00096 -0.00070 3.14044 0.00010 -3.14158 -3.14137 0.00014 3.14155 -0.00009 -0.00018 3.14137 -3.14122 0.00027 0.00068 -3.14102 -3.14149 -0.00003 0.00019 -3.14154 -0.00002 3.14158 3.14149 -0.00009 -3.14121 0.00115 0.00082 -3.14000 -3.14137 -0.00020 0.00033 3.14150 0.00008 -3.14155 -3.14146 0.00009 -0.00034 -3.14151 3.14048 -0.00069 -3.14158 -0.00008 0.00000 3.14151 3.14155 0.00005 0.00000 -3.14151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000045 0.005065 0.000992 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.408249e-06 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 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 12 12 13 13 14 15 15 17 17 16 18 11 8 11 20 14 25 26 7 8 10 9 13 12 11 15 14 19 16 21 17 22 16 18 23 18 24 1.9647 1.9599 1.2705 1.4071 1.3997 1.0244 1.3895 1.0152 1.0169 1.4727 1.4297 1.4165 1.4318 1.4251 1.4162 1.4883 1.4182 1.4191 1.0948 1.3994 1.0946 1.4043 1.0939 1.4303 1.3991 1.094 1.4167 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 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 8 8 11 14 14 25 7 7 8 6 6 9 4 4 6 7 7 11 6 6 14 3 3 4 8 8 16 7 7 17 5 5 10 9 9 18 1 1 12 13 13 18 2 2 15 4 4 4 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 11 20 20 25 26 26 8 10 10 9 13 13 6 12 12 11 15 15 14 19 19 4 9 9 16 21 21 17 22 22 10 16 16 18 23 23 12 14 14 18 24 24 15 17 17 125.8938 119.1488 114.9575 120.6991 120.4613 118.8396 118.221 123.5127 118.2663 119.4838 122.9841 117.5322 119.8928 119.8977 120.2095 121.8518 121.2361 116.9121 122.8537 119.7665 117.3798 120.8496 124.4927 114.6567 119.8524 120.2037 119.944 121.5686 120.3959 118.0355 121.3984 121.8719 116.7297 119.2772 117.9675 122.7553 118.6432 119.2683 122.0884 119.3538 120.3556 120.2906 119.8822 119.0856 121.0322 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 11 11 20 20 8 8 20 20 25 25 26 26 8 8 10 10 7 7 10 10 7 7 8 8 6 6 13 13 6 6 9 9 4 4 6 6 7 7 15 15 7 7 11 11 6 6 19 19 8 8 21 21 7 7 22 22 5 5 10 10 9 9 23 23 13 13 24 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 8 8 8 8 11 11 11 11 14 14 14 14 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 13 13 13 13 12 12 12 12 11 11 11 11 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 6 12 6 12 3 9 3 9 10 16 10 16 9 13 9 13 4 12 4 12 14 19 14 19 11 15 11 15 17 22 17 22 16 21 16 21 3 4 3 4 18 23 18 23 5 16 5 16 1 14 1 14 18 24 18 24 1 12 1 12 2 17 2 17 2 15 2 0.0574 -179.9287 -179.9622 0.0518 180.2099 -0.1402 0.2287 -180.1214 0.2818 -179.7014 -179.6706 0.3462 -0.0293 179.9399 179.9854 -0.0454 0.0346 180.0206 -179.9793 0.0067 179.9146 -0.1074 -0.0707 179.9073 -0.0607 -180.0388 -180.0315 -0.0096 180.032 0.0157 0.0018 179.9854 -179.9727 0.0137 0.0413 -179.9723 -180.2254 0.1393 -0.2464 -179.8817 0.0117 179.9953 180.0325 0.0161 -179.9016 0.0824 0.1199 -179.8961 -179.98 -0.0285 0.0336 179.9851 0.004 -180.0024 -179.9801 0.0136 -0.0965 -180.0477 179.9196 -0.0316 -180.0053 -0.0057 0.0119 180.0115 179.9976 -0.002 0.0039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-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 = 0.0002|-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 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 0 359.95989999999983 AuxInfo=1/0/N:17,13,15,10,12,18,7,6,9,16,14,8,11,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26BrBrO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s4s6;s7;s6;s3s4s9;s8;s7;s5s10;s9;s1s12s14;s13;s2s15s17;s10;s4;s12;s13;s15;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.881889 0.000000 7.561882 5.508921 0.000000 5.309900 6.588373 2.256617 0.000000 2.992773 9.411155 7.709255 5.632815 0.000000 4.703680 6.179146 4.122040 2.454493 3.741754 0.000000 6.170321 4.712555 3.660255 2.843654 4.969323 1.466779 0.000000 4.185395 6.964936 3.567064 1.413844 4.219333 1.417622 2.487273 0.000000 6.965517 4.175358 2.409249 2.459786 6.207234 2.485589 1.409758 2.852421 0.000000 4.150942 7.039070 5.526367 3.729391 2.458724 1.406364 2.511864 2.432656 3.781255 0.000000 6.627288 5.323596 1.218197 1.416235 6.535543 2.906971 2.522411 2.491975 1.480917 4.312673 0.000000 2.871891 8.369581 4.696285 2.440707 3.712118 2.461939 3.793563 1.416231 4.268424 2.820053 3.764108 0.000000 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-3.2517 -4.7589 -2.7739 -49.5827 -33.9261 6.2723 -58.7993 -24.4456 22.0739 6.3312 16.2333 7.4758 11.8414 -8216.2852 -1545.5597 -151.1094 325.8954 -121.6452 108.5393 -25.7426 -36.7384 -8.8845 -1581.6069 -1501.4531 -316.6172 -54.6700 -41.9057 62.3966 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 0 359.95989999999983 AuxInfo=1/0/N:17,13,15,10,12,18,7,6,9,16,14,8,11,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26BrBrO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s4s6;s7;s6;s3s4s9;s8;s7;s5s10;s9;s1s12s14;s13;s2s15s17;s10;s4;s12;s13;s15;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.067454 0.000000 7.653350 5.532523 0.000000 5.343696 6.629318 2.323175 0.000000 3.169829 9.540245 7.816534 5.660785 0.000000 4.796814 6.277043 4.211419 2.455403 3.757919 0.000000 6.268217 4.804761 3.728892 2.828403 4.994608 1.472696 0.000000 4.242213 7.042927 3.639775 1.407085 4.253711 1.429674 2.490792 0.000000 7.042487 4.247595 2.443569 2.431539 6.249189 2.508888 1.431805 2.853483 0.000000 4.250179 7.178525 5.624519 3.733386 2.449342 1.416492 2.545349 2.443050 3.827629 0.000000 6.672111 5.387428 1.270517 1.399688 6.583002 2.942114 2.552322 2.499672 1.488329 4.356630 0.000000 2.907599 8.449729 4.763981 2.443789 3.748214 2.467215 3.796842 1.416211 4.269267 2.813167 3.766085 0.000000 7.182649 4.239698 4.885920 4.252060 5.312424 2.546563 1.425124 3.818514 2.442841 3.030652 3.829075 5.010659 0.000000 2.941693 8.575097 6.441367 4.271257 1.389529 2.490237 3.853980 2.864184 4.998436 1.419100 5.219686 2.475997 4.449729 0.000000 8.453030 2.920778 2.858048 3.715070 7.475278 3.819339 2.483456 4.271142 1.418249 5.026264 2.477370 5.686427 2.826480 6.294335 0.000000 1.964701 9.105370 6.033350 3.720403 2.464831 2.832218 4.304042 2.436569 5.132181 2.426004 4.934255 1.399376 5.245835 1.430304 6.530260 0.000000 8.557426 2.923694 5.108725 5.091501 6.696079 3.832408 2.469500 4.959253 2.823092 4.434525 4.310229 6.252229 1.404289 5.853484 2.451158 6.607401 0.000000 9.108543 1.959914 4.256544 4.862124 7.651948 4.317130 2.844930 5.127235 2.430953 5.254511 3.767820 6.522319 2.435096 6.637099 1.399068 7.145903 1.416738 0.000000 5.095947 6.953094 6.290994 4.627164 2.655132 2.178253 2.786977 3.440365 4.205113 1.094781 5.026864 3.907823 2.715056 2.154380 5.194684 3.412410 4.066621 5.126072 0.000000 5.363952 7.437996 2.488718 1.024410 6.221743 3.378091 3.852733 2.105584 3.349789 4.545517 2.053912 2.633117 5.276016 4.850774 4.520976 4.025055 6.083619 5.756935 5.511396 0.000000 2.989938 9.139494 4.856064 2.682266 4.627532 3.460492 4.672063 2.182568 4.895282 3.907763 4.081950 1.094623 5.968920 3.462232 6.281416 2.164635 7.141274 7.260895 5.002370 2.431720 0.000000 6.976628 5.070670 5.865875 4.927149 4.700054 2.795601 2.192029 4.208626 3.445279 2.727413 4.734829 5.191039 1.093854 4.085946 3.919933 5.129351 2.147679 3.415959 2.048287 5.941360 6.232767 0.000000 9.101493 3.068073 2.483425 4.015223 8.397695 4.668044 3.456503 4.860718 2.159531 5.961613 2.629840 6.244271 3.919890 7.157908 1.094009 7.235114 3.458286 2.193288 6.221412 4.634613 6.687187 5.013555 0.000000 9.313197 3.020484 6.178031 6.162076 7.171262 4.716810 3.458801 5.939384 3.916741 5.092198 5.403678 7.175923 2.172650 6.495640 3.439073 7.396003 1.093658 2.183174 4.518578 7.162140 8.111165 2.471214 4.364326 0.000000 4.176537 9.377941 8.269589 6.240229 1.015213 4.080397 5.109302 4.850168 6.465768 2.668696 7.007903 4.569838 5.147973 2.098052 7.575899 3.383772 6.471092 7.565203 2.439191 6.905438 5.520016 4.365841 8.564947 6.800802 0.000000 2.677643 10.518652 8.479746 6.238380 1.016853 4.582268 5.900439 4.850113 7.091083 3.369197 7.282975 4.074136 6.303637 2.096995 8.366017 2.681676 7.694376 8.613754 3.668516 6.672609 4.780884 5.715199 9.249790 8.186344 1.749442 0.000000 0.8262254 0.0848266 0.0769286 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= 194 194 194 194 194 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7503 NPrTT= 38047 LenC2= 6951 LenP2D= 23362. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 198 RedAO= T EigKep= 2.54D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 194 194 194 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -710.536143140185 -710.452228489914 0.083914650271 -710.680119383034 -0.227890893121 -710.749803587451 -0.069684204416 -710.813158028836 -0.063354441385 -710.815427831036 -0.002269802200 -710.816263126879 -0.000835295843 -710.816356144759 -0.000093017880 -710.816371257013 -0.000015112254 -710.816372220558 -0.000000963545 -710.816372282380 -0.000000061822 -710.816372287692 -0.000000005312 -710.816372288346 -0.000000000655 -710.816372288466 -0.000000000120 -710.816372288496 -0.000000000030 -710.816372288497 -0.000000000001 -710.816372288 16 6.903739944406e+02 -3.922145857941e+03 1.382071012104e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153341. IVT= 138590 IEndB= 138590 NGot= 939524096 MDV= 745310956 LenX= 745310956 LenY= 745271311 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.48228454e+00 -1.55482103e+00 3.69953594e-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 35 35 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.023805773 0.011211995 -0.000072551 0.020163087 -0.002608557 0.000088653 0.049275088 0.057648985 0.001021400 -0.001871882 -0.024679609 -0.000592196 0.010546620 -0.003548472 0.008930814 0.007833189 -0.001230779 0.000038902 -0.012731996 -0.002235764 0.000115272 -0.000342629 0.014741062 0.000215269 0.000637257 0.007033570 0.000022164 -0.001226475 0.000086480 0.000347970 -0.046881121 -0.032974645 -0.000656870 0.008633326 0.009011551 0.000727493 -0.006068431 -0.003867890 -0.000125435 -0.012047760 -0.012202568 -0.006005755 0.004213547 0.011267023 0.000160492 0.006120699 -0.009311057 0.000527053 0.003457985 -0.011559039 -0.000120565 -0.004003702 0.001118885 0.000000288 -0.002675709 -0.002410735 0.000013631 0.004233279 0.000905196 0.000147419 -0.000611078 0.001747417 0.000091052 0.002270770 -0.002135860 -0.000006626 -0.002574329 -0.001330057 -0.000041093 0.000756344 -0.000546196 -0.000013974 0.005912658 -0.009508100 -0.002861803 -0.009212966 0.005377165 -0.001951005 0.057648985 0.012777627 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -710.830644743502 -710.830675376726 -0.000030633224 -710.830670969227 0.000004407499 -710.830676007770 -0.000005038543 -710.830676053851 -0.000000046081 -710.830676103931 -0.000000050081 -710.830676104515 -0.000000000583 -710.830676104542 -0.000000000027 -710.830676104565 -0.000000000024 -710.830676105 9 6.896913736998e+02 -3.899464577552e+03 1.371133774831e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153341. IVT= 138590 IEndB= 138590 NGot= 939524096 MDV= 745310956 LenX= 745310956 LenY= 745271311 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= 19701 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.739319 -14.056960 -14.027584 -10.012769 -9.981329 -9.977532 -9.974168 -9.973815 -9.948331 -9.944178 -9.940206 -9.937383 -9.937270 -9.933639 -9.929679 -9.927537 -0.957258 -0.884182 -0.866999 -0.817497 -0.796282 -0.774502 -0.758399 -0.717837 -0.712138 -0.691291 -0.667634 -0.616179 -0.595081 -0.592416 -0.558400 -0.528436 -0.514603 -0.500355 -0.491916 -0.465971 -0.447977 -0.425735 -0.421809 -0.413792 -0.410442 -0.401662 -0.395998 -0.384638 -0.372214 -0.365995 -0.355453 -0.349412 -0.328414 -0.325160 -0.320959 -0.304832 -0.289198 -0.277608 -0.260013 -0.255664 -0.248570 -0.242439 -0.217414 -0.215315 -0.182985 -0.092513 -0.083605 -0.064421 -0.051647 -0.046584 -0.023765 0.009656 0.018154 0.041562 0.042547 0.044202 0.051705 0.054939 0.056923 0.060024 0.071160 0.081724 0.101952 0.106704 0.133212 0.135493 0.149205 0.155874 0.157530 0.170204 0.173025 0.182150 0.193345 0.205179 0.218744 0.228881 0.240772 0.241594 0.251308 0.263989 0.268356 0.274696 0.276129 0.285157 0.290163 0.305454 0.313295 0.315689 0.324222 0.331464 0.334465 0.340175 0.346033 0.353230 0.354443 0.372520 0.374274 0.380233 0.381084 0.385397 0.390714 0.395143 0.401337 0.413242 0.416657 0.427079 0.427613 0.433908 0.441649 0.451415 0.453047 0.455935 0.466590 0.481847 0.488052 0.503104 0.512004 0.523474 0.527740 0.543627 0.548278 0.562636 0.583221 0.614721 0.624254 0.636015 0.644901 0.652324 0.666460 0.689709 0.713429 0.749889 0.776858 0.796008 0.796552 0.820124 0.830776 0.842731 0.865701 0.880495 0.906362 0.916064 0.936133 0.957681 0.972438 0.984261 1.006544 1.016975 1.027218 1.060617 1.079854 1.102419 1.124140 1.159581 1.171876 1.226280 1.257529 1.279951 1.336230 1.365105 1.390605 1.455291 1.490974 1.715131 7.570119 7.944666 22.229017 22.416564 22.482050 22.551488 22.558688 22.578975 22.611489 22.657255 22.679376 22.704317 22.725332 22.759756 22.789407 31.474722 31.502008 41.570987 29.117547 22.043852 22.046610 15.955867 15.956379 15.956433 15.956819 15.954293 15.953459 15.952886 15.952365 15.954453 15.953602 15.953963 15.952974 15.953422 2.367667 2.068801 1.833791 1.444179 1.446920 1.065772 0.969811 1.367851 1.530708 1.772618 1.600586 1.496404 1.577336 1.647996 1.465052 1.494924 1.208529 1.629009 1.503131 1.366117 1.392854 1.443490 1.287163 1.485937 1.095012 1.313385 1.256002 1.588531 1.060594 1.937566 1.073040 1.440661 1.460863 1.621084 1.292941 1.029409 0.926322 0.774305 0.758842 1.167884 1.147542 1.519360 1.221327 2.379409 1.700041 1.561964 1.502025 1.457519 1.452148 1.573149 1.674161 1.923658 0.668501 0.412966 0.244356 0.328866 0.412646 0.878293 0.547318 1.101919 1.619460 1.270881 1.340443 1.393773 2.069181 1.535313 1.607254 1.383593 1.652877 1.444314 1.416975 1.160876 1.207066 1.564645 1.903089 1.396857 1.764817 1.245309 1.044757 1.522645 1.860134 1.774633 1.316505 1.287855 1.518673 1.631091 1.829335 1.417836 1.574347 1.381692 1.426856 1.437866 1.526740 1.460428 2.090444 1.441907 2.232500 2.349687 1.473807 2.031318 1.821514 1.857660 1.825750 2.133929 2.081116 2.868985 1.492620 1.362032 1.817661 1.442190 2.137309 1.304839 1.179039 1.582765 2.518856 2.201548 1.693345 1.528073 2.593135 1.816681 2.457121 2.510018 2.908839 2.583490 3.103561 2.129971 2.844630 2.021410 2.454075 2.588557 2.272807 2.344826 2.295460 2.489852 2.311113 2.851590 2.399170 2.389757 2.565555 2.572241 2.655344 2.902873 3.023897 2.883559 2.894088 2.872302 2.932637 2.852254 2.796922 2.853259 2.983730 2.665374 3.025249 3.010370 2.765039 2.953927 2.860809 2.773406 2.859593 3.388257 3.052701 3.349040 3.472415 5.216396 3.397380 3.502630 57.403937 57.403656 57.407308 57.399842 57.404434 57.404426 57.399866 57.402202 57.397334 57.399926 57.396738 57.385907 57.379887 80.072396 80.070787 105.842592 6.896913736998D+02 PT1691.900S 2018-03-25T21:22:58.000+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 Br Br O N N C C C C C C 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-0.02408 -0.39969 -0.76289 -0.02461 -0.00271 -0.01606 0.01270 -0.00837 -0.00551 -0.01196 0.03571 -0.00331 0.00652 0.04864 -0.01574 -0.01450 -0.02375 0.01324 -0.00454 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.21408 0.78741 0.94835 1.34951 1.35978 0.18861 0.51954 0.55665 0.01079 0.02439 0.02313 1.21454 0.78628 0.93048 1.37154 1.35581 0.17473 0.53283 0.55416 0.00901 0.02825 0.02000 1.13252 0.85918 0.97140 0.86615 1.21895 1.11370 1.04326 0.38171 0.28604 0.38722 1.15915 0.83107 0.82472 0.76102 0.98062 0.98796 1.15318 0.10695 0.16731 0.46451 1.15901 0.83141 0.80968 0.76141 0.97806 0.95755 1.22527 0.20895 0.21274 0.56142 1.17427 0.81379 0.74682 0.46387 0.91215 0.90912 0.80803 -0.17820 -0.20399 0.22003 1.17434 0.81377 0.75103 0.46295 0.91018 0.92325 0.77343 -0.16491 -0.17735 0.21385 1.17429 0.81391 0.75584 0.34150 0.89616 0.86825 0.83337 -0.06542 -0.10090 0.19853 1.17432 0.81379 0.74987 0.49760 0.92190 0.89954 0.79481 -0.11265 -0.08775 0.23799 1.17424 0.81404 0.73746 0.58173 0.89389 0.93134 0.82484 0.13343 0.22635 0.26901 1.17448 0.81392 0.78593 0.22721 0.83630 0.91191 0.75796 0.19684 0.13905 0.17528 1.17429 0.81405 0.74559 0.53662 0.90139 0.93616 0.80639 0.05091 0.19469 0.23838 1.17435 0.81399 0.75100 0.55125 0.92284 0.93150 0.76630 0.08239 0.13057 0.24321 1.17437 0.81400 0.76222 0.30258 0.90692 0.86458 0.80462 -0.27957 -0.25855 0.16847 1.17436 0.81391 0.75391 0.58019 0.92599 0.94804 0.74580 0.06600 0.08452 0.19424 1.17444 0.81396 0.73051 0.78963 0.74974 0.92394 0.86781 0.01327 0.19964 0.28839 1.17440 0.81403 0.75597 0.53298 0.91769 0.93650 0.75651 -0.03119 0.11356 0.22028 1.17451 0.81398 0.74519 0.69541 0.76272 0.95018 0.81602 -0.02976 0.03928 0.27205 0.51677 0.26548 0.48831 0.17670 0.51089 0.23889 0.51775 0.25506 0.50423 0.19953 0.51226 0.23574 0.49456 0.19544 0.48767 0.18807 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 Br Br O N N C C C C C C C C C C C C C H H H H H H H H 0.017758 0.022391 -0.260116 -0.436499 -0.705486 0.334096 0.319468 0.284470 0.110593 -0.586330 -0.018878 -0.398460 -0.367398 0.740353 -0.286968 -0.551333 -0.190724 -0.239583 0.217756 0.334989 0.250216 0.227186 0.296237 0.252000 0.310005 0.324257 0.00000 -1.81046256e+00 -1.81850600e+00 -1.78348272e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6017 -4.6222 -0.0045 6.5223 -126.0160 -111.5468 -128.1196 -1.7359 -0.0019 -0.0166 -4.1219 10.3474 -6.2255 -1.7359 -0.0019 -0.0166 -70.9589 -51.3495 -0.0271 -68.0692 -38.9082 -0.0863 5.7040 13.6809 0.0137 -0.0176 -8443.3311 -1562.8323 -151.1596 388.9754 1.8194 140.2152 -0.5274 1.4641 -0.2612 -1601.8489 -1552.3401 -322.0276 -0.1346 0.1171 68.8537 0 -710.8306761 7.994E-9 1.176E-4 -3.0644973,7.6930073,-4.62851,-1.2905863,-0.0014295,-0.0123662 C01 [X(C13H8Br2N2O1)] -1.8104626 -1.818506 -0.0017835 @ 0.000006181 0.000007179 0.000017493 0.000033023 -0.000013404 0.000001168 0.000096380 0.000134757 -0.000314216 0.000058831 -0.000214341 -0.000191802 -0.000025665 -0.000038575 -0.000050441 0.000158546 -0.000081446 -0.000000079 -0.000140318 -0.000037329 -0.000009485 0.000068977 0.000160950 -0.000045222 0.000019767 -0.000065092 -0.000246829 -0.000038556 0.000067144 0.000022593 -0.000208669 0.000013637 0.000778845 -0.000029773 0.000018330 -0.000003463 -0.000002429 0.000082286 0.000020466 -0.000013512 -0.000042553 0.000017030 0.000044428 0.000006986 -0.000032195 0.000002498 -0.000080275 -0.000041094 0.000036811 -0.000068083 -0.000001737 -0.000082147 0.000030104 0.000013738 0.000005449 -0.000022408 0.000037658 -0.000001930 0.000052122 0.000015283 0.000005281 0.000012305 -0.000003196 -0.000010129 -0.000024834 -0.000001920 -0.000004410 -0.000002734 0.000007994 -0.000003302 -0.000000462 -0.000001968 0.000006402 0.000054122 -0.000039979 0.000018266 0.000051613 0.000051357 359.95989999999983 AuxInfo=1/0/N:17,13,15,10,12,18,7,6,9,16,14,8,11,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26BrBrO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s4s6;s7;s6;s3s4s9;s8;s7;s5s10;s9;s1s12s14;s13;s2s15s17;s10;s4;s12;s13;s15;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000278032 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H8Br2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 359.95989999999983 0 1 AuxInfo=1/0/N:17,13,15,10,12,18,7,6,9,16,14,8,11,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26BrBrO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s4s6;s7;s6;s3s4s9;s8;s7;s5s10;s9;s1s12s14;s13;s2s15s17;s10;s4;s12;s13;s15;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24966.inp" -scrdir="/scratch/" chk=000278032-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 000278032 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 79 79 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000777 0.000125 0.010811 0.002055 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.143216e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1127.8087749421 198 454 198 61 61 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 26 26 26 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 0 359.95989999999983 AuxInfo=1/0/N:17,13,15,10,12,18,7,6,9,16,14,8,11,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26BrBrO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s4s6;s7;s6;s3s4s9;s8;s7;s5s10;s9;s1s12s14;s13;s2s15s17;s10;s4;s12;s13;s15;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.067453 0.000000 7.653349 5.532522 0.000000 5.343696 6.629317 2.323175 0.000000 3.169829 9.540245 7.816534 5.660785 0.000000 4.796814 6.277042 4.211418 2.455402 3.757920 0.000000 6.268218 4.804760 3.728891 2.828402 4.994609 1.472696 0.000000 4.242213 7.042926 3.639774 1.407084 4.253711 1.429674 2.490792 0.000000 7.042486 4.247595 2.443568 2.431539 6.249189 2.508887 1.431804 2.853483 0.000000 4.250179 7.178524 5.624519 3.733386 2.449343 1.416492 2.545349 2.443050 3.827629 0.000000 6.672110 5.387428 1.270517 1.399687 6.583002 2.942113 2.552322 2.499672 1.488329 4.356630 0.000000 2.907599 8.449728 4.763981 2.443788 3.748214 2.467215 3.796843 1.416211 4.269267 2.813168 3.766084 0.000000 7.182649 4.239698 4.885919 4.252060 5.312425 2.546563 1.425124 3.818514 2.442841 3.030652 3.829074 5.010659 0.000000 2.941693 8.575096 6.441367 4.271257 1.389529 2.490237 3.853980 2.864184 4.998436 1.419100 5.219685 2.475998 4.449729 0.000000 8.453029 2.920778 2.858048 3.715070 7.475278 3.819338 2.483455 4.271142 1.418249 5.026264 2.477370 5.686427 2.826480 6.294335 0.000000 1.964701 9.105369 6.033349 3.720402 2.464832 2.832217 4.304042 2.436569 5.132181 2.426005 4.934254 1.399376 5.245835 1.430305 6.530259 0.000000 8.557426 2.923693 5.108725 5.091501 6.696080 3.832408 2.469500 4.959254 2.823093 4.434525 4.310229 6.252229 1.404289 5.853485 2.451158 6.607401 0.000000 9.108543 1.959913 4.256544 4.862124 7.651949 4.317130 2.844930 5.127235 2.430954 5.254511 3.767820 6.522319 2.435095 6.637099 1.399069 7.145903 1.416737 0.000000 5.095946 6.953094 6.290994 4.627164 2.655132 2.178253 2.786978 3.440365 4.205114 1.094781 5.026864 3.907824 2.715056 2.154380 5.194685 3.412410 4.066621 5.126073 0.000000 5.363952 7.437996 2.488718 1.024410 6.221743 3.378091 3.852733 2.105584 3.349788 4.545517 2.053912 2.633117 5.276016 4.850774 4.520976 4.025055 6.083620 5.756935 5.511397 0.000000 2.989938 9.139494 4.856064 2.682266 4.627533 3.460493 4.672063 2.182569 4.895282 3.907764 4.081951 1.094623 5.968920 3.462232 6.281416 2.164635 7.141276 7.260896 5.002371 2.431720 0.000000 6.976628 5.070669 5.865874 4.927149 4.700055 2.795601 2.192030 4.208626 3.445279 2.727413 4.734829 5.191040 1.093854 4.085946 3.919932 5.129352 2.147679 3.415959 2.048287 5.941361 6.232767 0.000000 9.101493 3.068073 2.483425 4.015223 8.397696 4.668044 3.456503 4.860719 2.159532 5.961613 2.629840 6.244271 3.919891 7.157908 1.094010 7.235114 3.458286 2.193289 6.221413 4.634614 6.687188 5.013556 0.000000 9.313196 3.020483 6.178030 6.162076 7.171263 4.716810 3.458801 5.939384 3.916741 5.092198 5.403678 7.175924 2.172650 6.495640 3.439073 7.396003 1.093657 2.183173 4.518578 7.162140 8.111165 2.471213 4.364326 0.000000 4.176536 9.377941 8.269588 6.240228 1.015212 4.080397 5.109302 4.850168 6.465767 2.668696 7.007902 4.569838 5.147973 2.098051 7.575899 3.383772 6.471092 7.565203 2.439190 6.905437 5.520016 4.365841 8.564947 6.800802 0.000000 2.677642 10.518652 8.479746 6.238379 1.016853 4.582268 5.900439 4.850113 7.091083 3.369197 7.282974 4.074136 6.303637 2.096995 8.366017 2.681676 7.694377 8.613755 3.668515 6.672609 4.780884 5.715199 9.249790 8.186344 1.749442 0.000000 C13H8Br2N2O 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 0 359.95989999999983 AuxInfo=1/0/N:17,13,15,10,12,18,7,6,9,16,14,8,11,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26BrBrO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s4s6;s7;s6;s3s4s9;s8;s7;s5s10;s9;s1s12s14;s13;s2s15s17;s10;s4;s12;s13;s15;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8262254 0.0848266 0.0769286 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= 7503 NPrTT= 38047 LenC2= 6951 LenP2D= 23362. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 198 RedAO= T EigKep= 2.54D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 193 193 193 193 193 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -710.558745942394 -709.895818448038 0.662927494356 -710.452726762051 -0.556908314013 -710.722935893159 -0.270209131108 -710.818460134800 -0.095524241641 -710.824613246876 -0.006153112076 -710.829814154475 -0.005200907599 -710.830468981153 -0.000654826677 -710.830595869675 -0.000126888522 -710.830616993506 -0.000021123831 -710.830619670183 -0.000002676677 -710.830620197682 -0.000000527499 -710.830620247362 -0.000000049680 -710.830620252776 -0.000000005414 -710.830620253400 -0.000000000625 -710.830620253449 -0.000000000048 -710.830620253442 0.000000000007 -710.830620253 17 6.896913039405e+02 -3.899464489003e+03 1.371133789867e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153661. IVT= 138910 IEndB= 138910 NGot= 939524096 MDV= 745310636 LenX= 745310636 LenY= 745270991 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523634 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198022838. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 80 vectors produced by pass 0 Test12= 1.03D-14 1.23D-09 XBig12= 1.12D+03 2.08D+01. AX will form 80 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.03D-14 1.23D-09 XBig12= 1.94D+02 2.53D+00. 78 vectors produced by pass 2 Test12= 1.03D-14 1.23D-09 XBig12= 1.40D+00 1.95D-01. 78 vectors produced by pass 3 Test12= 1.03D-14 1.23D-09 XBig12= 3.40D-03 7.93D-03. 73 vectors produced by pass 4 Test12= 1.03D-14 1.23D-09 XBig12= 9.86D-07 1.35D-04. 20 vectors produced by pass 5 Test12= 1.03D-14 1.23D-09 XBig12= 8.81D-11 1.08D-06. 2 vectors produced by pass 6 Test12= 1.03D-14 1.23D-09 XBig12= 1.06D-14 8.25D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 409 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 391.359 -12.454 196.375 0.004 -0.009 66.983 705.607 -53.907 456.032 0.013 -0.089 99.112 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1806.400S 2018-03-25T21:30:38.000+02:00 -18.73932 -14.05697 -14.02758 -10.01277 -9.98133 -9.97754 -9.97417 -9.97382 -9.94833 -9.94418 -9.94020 -9.93738 -9.93727 -9.93364 -9.92968 -9.92754 -0.95726 -0.88419 -0.86700 -0.81749 -0.79629 -0.77451 -0.75840 -0.71784 -0.71214 -0.69129 -0.66763 -0.61618 -0.59508 -0.59242 -0.55840 -0.52844 -0.51461 -0.50036 -0.49192 -0.46597 -0.44797 -0.42573 -0.42181 -0.41379 -0.41044 -0.40166 -0.39600 -0.38464 -0.37221 -0.36599 -0.35546 -0.34941 -0.32841 -0.32516 -0.32096 -0.30483 -0.28920 -0.27760 -0.26000 -0.25566 -0.24857 -0.24244 -0.21741 -0.21531 -0.18299 -0.09251 -0.08360 -0.06442 -0.05165 -0.04659 -0.02376 0.00966 0.01816 0.04159 0.04261 0.04418 0.05171 0.05494 0.05694 0.06002 0.07116 0.08173 0.10195 0.10671 0.13321 0.13550 0.14920 0.15588 0.15753 0.17021 0.17303 0.18217 0.19337 0.20519 0.21875 0.22888 0.24079 0.24166 0.25129 0.26400 0.26836 0.27469 0.27615 0.28520 0.29016 0.30545 0.31328 0.31570 0.32423 0.33146 0.33447 0.34015 0.34600 0.35325 0.35444 0.37255 0.37427 0.38022 0.38108 0.38537 0.39072 0.39511 0.40131 0.41323 0.41661 0.42705 0.42761 0.43391 0.44160 0.45141 0.45302 0.45591 0.46657 0.48180 0.48801 0.50306 0.51201 0.52345 0.52774 0.54362 0.54826 0.56259 0.58321 0.61471 0.62424 0.63599 0.64489 0.65232 0.66645 0.68971 0.71340 0.74986 0.77685 0.79602 0.79657 0.82011 0.83078 0.84275 0.86568 0.88050 0.90638 0.91606 0.93613 0.95768 0.97245 0.98430 1.00663 1.01698 1.02722 1.06062 1.07987 1.10244 1.12420 1.15965 1.17191 1.22633 1.25755 1.28001 1.33625 1.36511 1.39060 1.45528 1.49095 1.71512 7.57017 7.94466 22.22902 22.41657 22.48205 22.55149 22.55869 22.57898 22.61149 22.65726 22.67938 22.70432 22.72534 22.75976 22.78941 31.47472 31.50200 41.57098 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 Br Br O N N C C C C C C C C C C C C C H H H H H H H H 0.017737 0.022444 -0.260151 -0.436536 -0.705496 0.333863 0.319450 0.284269 0.110747 -0.586136 -0.018795 -0.398290 -0.367246 0.740393 -0.287006 -0.551435 -0.190773 -0.239643 0.217741 0.335004 0.250195 0.227174 0.296216 0.252008 0.310003 0.324264 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 Br O N N C C C C C C C C C C C C C 0.017737 0.022444 -0.260151 -0.101532 -0.071230 0.333863 0.319450 0.284269 0.110747 -0.368395 -0.018795 -0.148095 -0.140072 0.740393 0.009210 -0.551435 0.061235 -0.239643 0.00000 1.65113006e+00 -1.96430808e+00 1.84389532e-03 3.91358780e+02 -1.24544290e+01 1.96374819e+02 4.28863933e-03 -9.29950569e-03 6.69829182e+01 -3.6555 -3.6219 0.0002 0.0003 0.0003 0.4727 30.4735 61.8030 90.3883 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.4635 61.8012 90.3881 93.3412 149.8944 164.1455 169.2319 180.9160 215.4811 247.3004 296.2859 308.6439 329.9975 367.0960 368.9744 392.6125 419.9607 427.8506 453.8146 484.8731 489.6654 500.7902 524.6317 588.4111 640.4422 647.1144 668.1107 672.0916 715.8160 719.0927 731.8449 782.0140 782.2312 830.1918 862.3640 863.8189 870.4621 924.4334 942.3198 964.8069 1022.7474 1053.1892 1072.0586 1092.5958 1153.5938 1227.6045 1235.9905 1252.1425 1279.0321 1296.2912 1311.5921 1376.9744 1381.6003 1409.0488 1412.8607 1439.3296 1482.8826 1505.4525 1549.3908 1579.7706 1599.1857 1621.5712 1629.3631 1646.9559 3140.8910 3151.0423 3152.5302 3167.5534 3173.9819 3519.3539 3556.3048 3700.3309 14.2815 5.2692 14.7755 8.6754 5.1533 30.5093 11.4732 5.1826 6.2254 5.8555 8.0430 4.7932 8.7984 1.2006 6.2306 3.0843 1.6515 2.4902 2.6863 5.1607 6.7809 5.8264 3.2528 6.0650 7.1879 2.4956 4.2577 7.1365 2.3361 6.6242 1.9766 3.4244 7.2950 1.5997 1.5151 4.5459 2.2801 6.8899 1.4309 1.3715 2.8309 1.5508 1.9005 6.1891 1.6184 1.5164 1.8616 2.0798 2.4179 1.8314 2.4308 4.7356 7.1572 4.9938 4.2267 2.9905 3.6726 4.2530 7.9160 6.8565 6.5627 3.4490 1.9256 2.7566 1.0905 1.0917 1.0876 1.0927 1.0967 1.0764 1.0456 1.1034 0.0078 0.0119 0.0711 0.0445 0.0682 0.4843 0.1936 0.0999 0.1703 0.2110 0.4160 0.2690 0.5645 0.0953 0.4998 0.2801 0.1716 0.2686 0.3260 0.7149 0.9579 0.8609 0.5275 1.2372 1.7371 0.6157 1.1197 1.8993 0.7052 2.0181 0.6237 1.2339 2.6299 0.6496 0.6639 1.9985 1.0179 3.4691 0.7486 0.7522 1.7447 1.0135 1.2869 4.3531 1.2690 1.3465 1.6756 1.9212 2.3305 1.8132 2.4637 5.2903 8.0493 5.8416 4.9710 3.6502 4.7581 5.6791 11.1964 10.0818 9.8886 5.3433 3.0120 4.4054 6.3383 6.3867 6.3684 6.4595 6.5097 7.8553 7.7916 8.9018 0.0686 0.0161 0.2341 0.5217 0.1282 0.0659 1.1101 4.7933 5.0070 6.9013 2.5172 0.0019 8.2997 65.7677 1.0846 1.0109 213.2088 32.5099 3.3656 11.9145 0.5912 16.2103 3.7909 24.8272 4.5882 27.6188 8.8122 32.9504 8.4767 5.0026 49.1109 11.1667 26.0286 46.3128 42.9366 34.1756 20.4146 4.2486 10.5268 1.6299 87.0388 2.6327 20.0678 2.4455 11.1331 26.5424 33.8699 75.4613 14.6310 33.8972 4.0571 23.3844 74.1829 53.7774 32.3774 66.6968 94.2980 153.1610 3.9645 53.2387 145.4031 127.0694 407.3244 87.9829 7.1655 4.2531 5.7569 2.6558 11.0777 38.9868 107.1562 31.3580 35 35 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.23 0.00 0.00 0.21 0.00 0.00 -0.18 0.00 0.00 -0.16 0.00 0.00 -0.21 0.00 0.00 -0.25 0.00 0.00 -0.25 0.00 0.00 -0.16 0.00 0.00 -0.18 0.00 0.00 -0.28 0.00 0.00 -0.18 0.00 0.00 -0.04 0.00 0.00 -0.26 0.00 0.00 -0.18 0.00 0.00 -0.08 0.00 0.00 -0.04 0.00 0.00 -0.15 0.00 0.00 -0.04 0.00 0.00 -0.36 0.00 0.00 -0.13 0.00 0.00 0.06 0.00 0.00 -0.32 0.00 0.00 -0.01 0.00 0.00 -0.14 0.00 0.00 -0.31 0.00 0.00 -0.13 0.00 0.00 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