Gaussian 09 GINC-KIMIK2020 CBGUSER 000200805 EM64L-G09RevD.01 4-Nov-2017 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 292.9962609999999 0 1 AuxInfo=1/0/N:9,10,11,12,15,16,14,13,1,8,7,6,4,5,3,2/E:(1,2,3,4)(13,14)/CRV:5.3,6.3,7.3,8.3,10.2,11.2,15.1,16.4/rA:27BrP4O1NNNN2N2CCCCC3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s2;;;s4;s4s9;s5;s5s11;s6s7;s1s13;s8s14;s7s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27275.inp" -scrdir="/scratch/" chk=000200805.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 000200805 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 79 31 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 30.9737634 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 1 0 2 2 2 2 2 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 (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 1 2 2 2 2 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 15 16 14 3 4 5 6 9 10 11 12 13 25 13 16 15 16 10 17 18 19 20 12 21 22 23 24 14 15 26 27 1.8741 1.4877 1.7601 1.739 1.7856 1.4965 1.4963 1.4923 1.4917 1.378 1.047 1.3813 1.3612 1.3634 1.3657 1.5138 1.0966 1.0983 1.095 1.0972 1.5161 1.0976 1.0964 1.0974 1.0942 1.4288 1.3948 1.0992 1.1034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 2 2 2 13 13 15 4 4 10 10 17 4 4 9 9 19 5 5 12 12 21 5 5 11 11 23 6 6 7 1 1 13 8 8 14 7 7 8 2 2 2 2 2 2 4 4 5 5 6 6 6 7 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 5 6 5 6 6 9 10 11 12 13 25 25 16 16 17 18 17 18 18 19 20 19 20 20 21 22 21 22 22 23 24 23 24 24 7 14 14 13 15 15 14 26 26 8 27 27 115.8027 114.0648 103.844 105.5697 104.8727 112.4773 117.2176 118.4755 125.224 124.9187 126.1347 114.6926 117.9855 117.2745 117.1445 114.6322 121.8363 120.2693 120.6094 111.1375 122.4837 114.3622 120.8267 120.1243 110.8739 122.0246 114.3144 120.7113 120.0442 111.3512 114.3757 122.1782 120.3111 120.3962 111.2576 119.5558 120.8247 119.5893 118.0127 123.0769 118.9084 121.2949 116.6673 122.0377 125.7636 116.8846 117.3511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 5 6 6 3 3 4 4 6 6 3 3 4 4 5 5 2 2 2 2 2 2 2 2 2 2 25 25 16 16 13 13 16 16 15 15 17 17 18 18 21 21 22 22 6 6 7 7 1 1 13 13 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 10 10 11 11 12 12 13 13 13 13 13 13 16 16 15 15 16 16 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 9 10 9 10 9 10 11 12 11 12 11 12 13 25 13 25 13 25 17 18 19 20 21 22 23 24 7 14 7 14 6 14 8 27 14 26 7 27 19 20 19 20 23 24 23 24 1 15 1 15 8 26 8 26 2.1152 -67.6636 129.3365 59.5576 -111.6749 178.5462 171.3408 -111.9115 43.0757 119.8234 -70.7303 6.0174 -170.4591 -3.2453 -48.5021 118.7117 65.7295 -127.0567 138.9788 0.2452 -2.3032 -141.0659 4.9456 -133.9776 133.2061 -5.8522 -18.3464 163.6606 174.8155 -3.1775 -179.9055 -1.8875 1.1952 -179.1259 -0.4295 179.646 -0.017 -179.6945 -145.4265 0.2622 0.7153 146.404 -146.4148 -0.3328 -0.03 146.052 -1.0133 179.4955 -179.0056 1.5031 -179.7704 0.15 -0.3065 179.614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7381 NPrTT= 36668 LenC2= 6897 LenP2D= 22561. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 191 RedAO= T EigKep= 1.80D-03 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00307 0.00932 0.01378 0.01831 0.01939 0.02073 0.02136 0.02163 0.02175 0.02203 0.02231 0.02758 0.03379 0.03447 0.03647 0.03978 0.04123 0.04312 0.04637 0.05068 0.05195 0.07628 0.08647 0.09072 0.10314 0.12093 0.12152 0.12264 0.12732 0.14949 0.15833 0.15938 0.16018 0.16052 0.16383 0.17460 0.17788 0.19005 0.19767 0.20571 0.23159 0.23835 0.24460 0.25151 0.25749 0.26712 0.27929 0.28687 0.29627 0.29774 0.30201 0.31271 0.32383 0.33062 0.33680 0.33775 0.33868 0.33883 0.33991 0.34049 0.34075 0.34210 0.34442 0.34827 0.38718 0.41428 0.43191 0.45274 0.47619 0.49757 0.50282 0.51750 0.52745 0.64091 RFO step: Lambda=-1.82056189D-07. 1 2 3 0.00254857 0.00000443 0.00000000 0.00000257 0.00000035 0.00000035 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 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 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 3.70319 3.02295 3.37138 3.28907 3.40441 2.87212 2.87504 2.83476 2.82912 2.60103 1.94125 2.59633 2.56938 2.59643 2.57418 2.86520 2.06618 2.07399 2.07273 2.06662 2.88438 2.06889 2.06877 2.06729 2.07370 2.71060 2.64895 2.06812 2.06782 2.06536 2.00158 1.80978 1.76719 1.79507 2.02474 2.03509 2.04401 2.25210 2.22879 2.28748 1.94635 2.04468 2.05835 2.01202 1.98564 2.05277 2.09578 2.04166 2.02903 2.06167 1.98360 2.04598 2.09717 2.02224 2.04021 1.98309 2.03487 2.08927 2.05096 2.00319 2.05942 2.10541 2.03426 2.01884 2.07822 2.13329 2.07160 2.10947 2.09757 2.07614 2.13047 2.03906 2.11364 2.21758 2.03154 2.03405 0.36086 -0.82503 2.56398 1.37809 -1.62021 -2.80610 -3.13841 -1.72473 0.90007 2.31375 -1.02765 0.38603 3.13976 -0.11071 -0.98227 2.05044 0.92907 -2.32140 2.45030 -0.00862 -0.00687 -2.46302 0.18372 -2.29326 2.24763 -0.22699 -0.23416 2.92103 3.02129 -0.10670 3.13344 -0.02127 0.01613 -3.13066 -0.01071 3.13575 0.00024 -3.13615 -2.61469 0.00402 0.00823 2.62694 -2.62826 -0.02466 0.01900 2.62261 -0.00252 3.13986 -3.13056 0.01181 -3.13602 0.00051 0.00480 3.14132 0.00000 -0.00018 0.00008 0.00008 0.00005 0.00001 0.00002 0.00007 0.00002 -0.00004 -0.00002 0.00001 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00000 0.00004 -0.00001 -0.00004 0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00003 0.00004 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00004 -0.00003 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00005 0.00001 0.00000 0.00001 0.00002 0.00004 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00041 -0.00015 -0.00027 -0.00022 -0.00021 -0.00005 0.00003 0.00028 -0.00005 -0.00007 0.00003 0.00009 0.00001 0.00000 -0.00002 0.00014 -0.00003 0.00001 -0.00001 -0.00002 0.00020 0.00002 -0.00008 -0.00003 -0.00003 -0.00002 -0.00004 0.00001 0.00002 -0.00022 0.00024 -0.00031 -0.00004 0.00003 0.00031 0.00010 0.00007 -0.00058 0.00056 -0.00028 0.00008 0.00024 -0.00003 0.00005 0.00004 -0.00016 0.00001 -0.00023 0.00022 -0.00009 0.00002 -0.00005 -0.00012 0.00017 -0.00039 0.00016 -0.00058 0.00007 0.00050 0.00003 -0.00019 0.00010 -0.00051 0.00033 -0.00017 0.00010 0.00006 -0.00017 0.00023 -0.00006 0.00003 -0.00011 0.00008 -0.00005 0.00006 -0.00001 0.00137 0.00124 0.00151 0.00138 0.00184 0.00172 -0.00188 -0.00182 -0.00172 -0.00166 -0.00186 -0.00180 -0.00046 0.00012 -0.00083 -0.00025 -0.00073 -0.00014 -0.00006 -0.00028 0.00015 -0.00005 0.00143 0.00085 0.00070 0.00032 0.00040 0.00026 -0.00020 -0.00034 0.00002 0.00016 -0.00001 0.00003 0.00004 0.00004 -0.00009 -0.00013 -0.00007 -0.00002 -0.00002 0.00003 -0.00021 -0.00027 -0.00009 -0.00015 -0.00012 -0.00007 -0.00025 -0.00020 0.00015 0.00015 0.00010 0.00010 0.00007 -0.00010 0.00020 0.00013 0.00023 -0.00002 -0.00004 0.00004 -0.00003 -0.00005 -0.00004 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00007 -0.00002 0.00000 0.00002 0.00001 0.00003 0.00002 0.00001 -0.00001 -0.00007 0.00001 0.00014 -0.00011 -0.00002 0.00003 -0.00011 -0.00007 -0.00002 0.00042 0.00000 -0.00008 0.00017 -0.00004 0.00000 -0.00009 0.00005 0.00005 0.00004 -0.00004 -0.00006 -0.00018 -0.00003 0.00015 0.00004 0.00004 -0.00012 -0.00017 0.00009 0.00011 -0.00011 0.00015 0.00001 -0.00003 -0.00001 -0.00010 0.00004 0.00005 0.00004 0.00000 -0.00004 0.00001 0.00007 -0.00008 0.00001 -0.00005 0.00003 0.00160 0.00164 0.00148 0.00152 0.00147 0.00151 -0.00185 -0.00160 -0.00168 -0.00144 -0.00161 -0.00137 -0.00088 0.00032 -0.00090 0.00030 -0.00103 0.00017 -0.00007 0.00004 -0.00008 0.00017 0.00077 0.00069 0.00005 0.00003 0.00108 0.00165 -0.00015 0.00041 0.00031 -0.00024 0.00012 -0.00016 -0.00004 -0.00013 0.00002 0.00031 -0.00020 0.00016 -0.00010 0.00026 -0.00001 -0.00008 0.00007 -0.00001 -0.00015 -0.00034 0.00041 0.00022 -0.00026 -0.00017 -0.00008 0.00001 -0.00034 -0.00025 -0.00006 -0.00009 0.00002 -0.00007 -0.00001 0.00032 -0.00008 -0.00012 -0.00001 0.00008 0.00003 0.00000 -0.00001 0.00015 -0.00002 0.00001 -0.00001 -0.00001 0.00013 -0.00001 -0.00008 -0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00029 0.00025 -0.00017 -0.00015 0.00001 0.00035 0.00000 0.00001 -0.00059 0.00098 -0.00028 0.00001 0.00042 -0.00007 0.00005 -0.00005 -0.00011 0.00007 -0.00020 0.00018 -0.00015 -0.00016 -0.00008 0.00003 0.00021 -0.00035 0.00004 -0.00076 0.00016 0.00061 -0.00009 -0.00004 0.00011 -0.00055 0.00032 -0.00027 0.00015 0.00011 -0.00013 0.00024 -0.00011 0.00004 -0.00004 0.00000 -0.00003 0.00001 0.00002 0.00297 0.00288 0.00299 0.00290 0.00332 0.00323 -0.00373 -0.00343 -0.00341 -0.00311 -0.00347 -0.00317 -0.00134 0.00044 -0.00173 0.00005 -0.00176 0.00003 -0.00013 -0.00023 0.00007 0.00011 0.00220 0.00154 0.00075 0.00035 0.00149 0.00191 -0.00036 0.00007 0.00033 -0.00008 0.00011 -0.00014 0.00000 -0.00009 -0.00007 0.00018 -0.00027 0.00013 -0.00012 0.00029 -0.00022 -0.00035 -0.00002 -0.00016 -0.00027 -0.00041 0.00016 0.00002 -0.00011 -0.00002 0.00002 0.00012 3.70285 3.02269 3.37132 3.28898 3.40442 2.87205 2.87503 2.83508 2.82904 2.60091 1.94124 2.59641 2.56941 2.59643 2.57417 2.86534 2.06617 2.07400 2.07273 2.06661 2.88451 2.06889 2.06869 2.06727 2.07367 2.71062 2.64894 2.06813 2.06783 2.06507 2.00183 1.80960 1.76704 1.79509 2.02508 2.03509 2.04402 2.25151 2.22977 2.28720 1.94636 2.04510 2.05828 2.01207 1.98558 2.05266 2.09585 2.04147 2.02921 2.06152 1.98345 2.04590 2.09720 2.02245 2.03986 1.98313 2.03411 2.08943 2.05157 2.00311 2.05938 2.10552 2.03371 2.01916 2.07795 2.13344 2.07171 2.10934 2.09781 2.07604 2.13051 2.03902 2.11364 2.21755 2.03155 2.03407 0.36383 -0.82215 2.56697 1.38100 -1.61690 -2.80287 3.14105 -1.72816 0.89667 2.31064 -1.03112 0.38286 3.13842 -0.11026 -0.98400 2.05049 0.92732 -2.32137 2.45017 -0.00885 -0.00680 -2.46290 0.18592 -2.29172 2.24838 -0.22664 -0.23267 2.92295 3.02093 -0.10663 3.13377 -0.02135 0.01624 -3.13080 -0.01071 3.13565 0.00017 -3.13597 -2.61496 0.00416 0.00811 2.62723 -2.62848 -0.02501 0.01898 2.62245 -0.00279 3.13945 -3.13041 0.01183 -3.13613 0.00049 0.00482 3.14144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000180 0.000026 0.008793 0.002548 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.594662e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 2 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 15 16 14 3 4 5 6 9 10 11 12 13 25 13 16 15 16 10 17 18 19 20 12 21 22 23 24 14 15 26 27 1.9596 1.5997 1.7841 1.7405 1.8015 1.5199 1.5214 1.5001 1.4971 1.3764 1.0273 1.3739 1.3597 1.374 1.3622 1.5162 1.0934 1.0975 1.0968 1.0936 1.5263 1.0948 1.0947 1.094 1.0974 1.4344 1.4018 1.0944 1.0942 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 5 2 2 2 2 2 2 13 13 15 4 4 10 10 17 4 4 9 9 19 5 5 12 12 21 5 5 11 11 23 6 6 7 1 1 13 8 8 14 7 7 8 2 2 2 2 2 2 4 4 5 5 6 6 6 7 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 4 5 6 5 6 6 9 10 11 12 13 25 25 16 16 17 18 17 18 18 19 20 19 20 20 21 22 21 22 22 23 24 23 24 24 7 14 14 13 15 15 14 26 26 8 27 27 118.3363 114.6822 103.6925 101.2525 102.8502 116.009 116.6022 117.1131 129.0359 127.7001 131.0628 111.5178 117.1516 117.9348 115.2803 113.7686 117.6151 120.0794 116.9787 116.2548 118.1252 113.6521 117.226 120.1591 115.8656 116.8953 113.6225 116.5895 119.7062 117.5112 114.7746 117.9959 120.631 116.5543 115.6707 119.0731 122.2285 118.6939 120.8639 120.1819 118.9542 122.0671 116.8297 121.1026 127.058 116.3988 116.5426 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 5 5 6 6 3 3 4 4 6 6 3 3 4 4 5 5 2 2 2 2 2 2 2 2 2 2 25 25 16 16 13 13 16 16 15 15 17 17 18 18 21 21 22 22 6 6 7 7 1 1 13 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 10 10 11 11 12 12 13 13 13 13 13 13 16 16 15 15 16 16 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 9 10 9 10 9 10 11 12 11 12 11 12 13 25 13 25 13 25 17 18 19 20 21 22 23 24 7 14 7 14 6 14 8 27 14 26 7 27 19 20 19 20 23 24 23 24 1 15 1 15 8 26 8 20.6757 -47.2706 146.9053 78.959 -92.8312 -160.7775 180.1824 -98.8199 51.5702 132.5679 -58.8798 22.1178 179.8952 -6.3431 -56.2799 117.4818 53.232 -133.0062 140.3918 -0.4937 -0.3933 -141.1204 10.5264 -131.3941 128.7797 -13.0054 -13.4163 167.3629 173.1071 -6.1137 179.5329 -1.2185 0.924 -179.3739 -0.6134 179.665 0.0138 -179.688 -149.8107 0.2304 0.4715 150.5125 -150.5884 -1.4128 1.0886 150.2642 -0.1445 179.9005 -179.3681 0.6768 -179.6806 0.0292 0.2747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.9962609999999 AuxInfo=1/0/N:9,10,11,12,15,16,14,13,1,8,7,6,4,5,3,2/E:(1,2,3,4)(13,14)/CRV:5.3,6.3,7.3,8.3,10.2,11.2,15.1,16.4/rA:27BrP4O1NNNN2N2CCCCC3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s2;;;s4;s4s9;s5;s5s11;s6s7;s1s13;s8s14;s7s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.765921 0.000000 5.090637 1.487666 0.000000 5.425063 1.760056 2.755063 0.000000 5.934847 1.738981 2.710540 2.786558 0.000000 3.051788 1.785602 2.583168 2.810605 2.930311 0.000000 4.135278 3.149649 4.522040 3.254967 3.393394 2.384235 0.000000 4.153621 5.421323 6.651424 5.366682 5.790215 4.172957 2.427137 0.000000 6.110745 2.783272 3.092453 1.496484 3.984826 3.856447 4.641352 6.549675 0.000000 6.902117 2.801396 3.453311 1.496263 3.308812 4.223936 4.512882 6.646261 1.513847 0.000000 6.529792 2.871370 4.109287 3.283180 1.492339 3.695270 3.088435 5.353726 4.642335 3.678705 0.000000 5.959702 2.866830 3.849364 3.978562 1.491653 3.306550 3.259975 5.403095 5.324971 4.658664 1.516114 0.000000 2.840570 2.826498 3.901611 3.305391 3.605242 1.377983 1.381289 2.795022 4.497549 4.759806 3.846198 3.627821 0.000000 1.874055 4.121426 4.974459 4.530404 4.998069 2.440926 2.428691 2.404119 5.537698 6.013453 5.217800 4.883268 1.428818 0.000000 2.882839 5.245521 6.254961 5.406711 5.913536 3.697592 2.785387 1.363355 6.463144 6.824882 5.815284 5.621834 2.431832 1.394807 0.000000 4.584262 4.501021 5.867151 4.387560 4.648686 3.606811 1.361196 1.365715 5.699130 5.560357 4.062003 4.308288 2.341803 2.711082 2.328711 0.000000 6.234840 3.661560 4.032119 2.193142 4.917996 4.395271 4.945978 6.540525 1.096579 2.273272 5.414262 6.167340 4.811299 5.664205 6.456920 5.819312 0.000000 6.197352 2.949372 2.694980 2.275902 4.279554 4.061365 5.327831 7.260099 1.098309 2.278425 5.214034 5.674717 4.955055 5.934201 7.007116 6.475898 1.810355 0.000000 7.512067 2.989613 3.383134 2.279799 3.132251 4.663001 5.138297 7.415701 2.278045 1.094951 3.646838 4.553014 5.371544 6.697980 7.585755 6.267075 3.186264 2.634217 0.000000 7.525734 3.683950 4.510238 2.190229 3.956129 4.942494 4.731767 6.702275 2.272191 1.097212 3.928245 5.149176 5.225861 6.445044 7.067108 5.577707 2.617263 3.189469 1.805251 0.000000 6.256019 3.117706 4.538267 3.088679 2.273502 3.633829 2.391787 4.532303 4.518980 3.631482 1.097550 2.280982 3.434947 4.741782 5.150752 3.186480 5.102805 5.267498 3.900027 3.674920 0.000000 7.619963 3.697433 4.789326 3.924235 2.185537 4.741779 4.098779 6.284727 5.127300 3.918863 1.096404 2.272707 4.928671 6.300550 6.845791 4.953534 5.920925 5.700544 3.678615 4.017697 1.811895 0.000000 6.764149 3.691505 4.400506 4.911370 2.186403 4.216708 4.322160 6.356926 6.167565 5.428835 2.276431 1.097358 4.633499 5.818325 6.560138 5.300706 7.079312 6.415367 5.135379 5.940409 3.193229 2.618880 0.000000 5.177589 3.112407 4.126884 4.279723 2.271702 2.914509 2.757195 4.631455 5.679389 5.232439 2.274760 1.094172 2.995143 4.077853 4.763424 3.703342 6.419114 6.040497 5.302431 5.722216 2.630277 3.183556 1.808884 0.000000 2.511446 2.418002 2.626537 3.536650 3.697162 1.047046 3.319235 4.756210 4.298316 4.909106 4.640640 4.069515 2.085477 2.619631 4.003910 4.424729 4.799679 4.268418 5.300882 5.721714 4.664099 5.664643 4.846715 3.625339 0.000000 3.067894 6.244248 7.153999 6.406827 6.975466 4.619046 3.883697 2.100517 7.369865 7.834591 6.904646 6.650687 3.447477 2.186408 1.099207 3.313395 7.282132 7.870602 8.621362 8.073403 6.241260 7.935072 7.550389 5.742944 4.755546 0.000000 5.687585 5.083918 6.528975 4.794689 4.949309 4.484936 2.104428 2.113597 6.122607 5.749338 4.047793 4.544841 3.332810 3.814450 3.321679 1.103379 6.233230 6.996280 6.425225 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0.81435 0.75224 0.59587 0.86171 0.87236 0.91007 0.12435 0.11487 0.15249 1.17430 0.81430 0.75483 0.60110 0.96758 0.81964 0.85264 0.19478 0.13302 0.07540 1.17431 0.81433 0.75405 0.59867 0.95257 0.79404 0.89246 0.20165 0.10512 0.10489 1.17440 0.81414 0.77759 0.18869 0.89027 0.81244 0.84799 -0.07612 0.09331 -0.00715 1.17436 0.81396 0.73868 0.69675 0.93600 0.84550 0.81830 0.07506 0.18581 0.05111 1.17443 0.81410 0.77178 0.47245 0.96717 0.78396 0.83229 0.14387 0.15026 0.10596 1.17447 0.81426 0.78420 0.46915 0.84342 0.81517 0.89578 0.19158 0.18266 0.16684 0.51344 0.24277 0.50585 0.21788 0.51069 0.23173 0.51353 0.24816 0.50331 0.20774 0.51479 0.25110 0.51308 0.24089 0.51106 0.23041 0.46633 0.18316 0.51022 0.22857 0.51036 0.24177 -0.2789 0.7063 -1.7440 1.9021 -119.9110 -103.3240 -109.0197 6.0873 -16.0470 3.8359 -9.1594 7.4276 1.7319 6.0873 -16.0470 3.8359 -5.0070 52.8691 -150.4068 19.0416 11.3734 -65.0664 -6.4872 23.9100 -52.9240 14.3788 -3454.2437 -1256.2570 -1349.6814 181.8812 143.6138 102.2916 161.1861 300.9354 111.4049 -790.9509 -834.9120 -427.8427 94.7767 100.0383 64.8845 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 0 292.9962609999999 AuxInfo=1/0/N:9,10,11,12,15,16,14,13,1,8,7,6,4,5,3,2/E:(1,2,3,4)(13,14)/CRV:5.3,6.3,7.3,8.3,10.2,11.2,15.1,16.4/rA:27BrP4O1NNNN2N2CCCCC3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s2;;;s4;s4s9;s5;s5s11;s6s7;s1s13;s8s14;s7s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.939809 0.000000 5.257841 1.599674 0.000000 5.598856 1.784058 2.907063 0.000000 6.178864 1.740502 2.813115 2.724711 0.000000 3.215682 1.801536 2.677467 2.803215 3.004140 0.000000 4.235846 3.245018 4.688000 3.443458 3.463179 2.370649 0.000000 4.228719 5.538121 6.829086 5.591608 5.876197 4.203202 2.436497 0.000000 5.917738 2.814472 3.262292 1.519863 4.063456 3.657536 4.674146 6.552819 0.000000 6.968100 2.823399 3.421271 1.521405 3.434868 4.206456 4.900609 7.049340 1.516196 0.000000 6.757979 2.927178 4.254658 3.329625 1.500092 3.755866 3.166750 5.430944 4.821245 4.074778 0.000000 6.364303 2.908196 3.884972 4.036573 1.497105 3.513708 3.476993 5.650244 5.447721 4.892872 1.526350 0.000000 2.963384 2.897878 4.028849 3.423959 3.689683 1.376404 1.373920 2.827089 4.385315 4.940794 3.927386 3.872862 0.000000 1.959642 4.193802 5.084811 4.651987 5.096608 2.461246 2.416102 2.428540 5.362642 6.154023 5.308228 5.157076 1.434389 0.000000 2.926977 5.334183 6.388358 5.577632 6.002851 3.717787 2.772778 1.373973 6.352315 7.079164 5.896101 5.887249 2.443193 1.401765 0.000000 4.659780 4.599301 6.035542 4.605342 4.707167 3.600129 1.359657 1.362200 5.753739 6.017628 4.124616 4.513856 2.342343 2.700296 2.311261 0.000000 6.037715 3.690513 4.265356 2.201137 4.913393 4.190098 4.884585 6.457567 1.093378 2.270700 5.463133 6.221664 4.650564 5.450494 6.286744 5.773122 0.000000 5.706855 2.895260 2.788433 2.249646 4.366690 3.675394 5.188448 7.042694 1.097510 2.239017 5.381391 5.740732 4.633023 5.506005 6.645984 6.341781 1.860557 0.000000 7.423313 2.918318 3.097167 2.256332 3.362606 4.553536 5.529894 7.802341 2.241338 1.096844 4.242659 4.849524 5.488781 6.746245 7.774518 6.740673 3.166396 2.515914 0.000000 7.730129 3.700369 4.474093 2.201281 3.999605 4.997557 5.250118 7.300485 2.271766 1.093608 4.286309 5.365468 5.525204 6.736778 7.503992 6.216358 2.613631 3.167406 1.856246 0.000000 6.295311 3.121376 4.644510 3.208771 2.221425 3.527849 2.327540 4.481040 4.718242 4.192540 1.094811 2.241490 3.347869 4.658617 5.074305 3.138453 5.169927 5.391100 4.620198 4.315574 0.000000 7.830527 3.719941 4.920600 3.874492 2.182854 4.779255 4.152631 6.339485 5.280288 4.259775 1.094747 2.276910 4.984981 6.368819 6.905187 4.996584 5.919249 5.904805 4.331838 4.269775 1.871990 0.000000 7.236643 3.703552 4.376252 4.903490 2.193328 4.452272 4.553117 6.649736 6.249721 5.558347 2.286484 1.093960 4.906679 6.144833 6.882407 5.535230 7.097817 6.470978 5.330941 6.022849 3.174018 2.626315 0.000000 5.596421 3.114547 4.101716 4.359531 2.233349 3.112229 2.973681 4.907012 5.749396 5.460211 2.243097 1.097354 3.255966 4.382487 5.063203 3.920970 6.443902 5.990999 5.532226 5.991640 2.507067 3.168480 1.854997 0.000000 2.681577 2.378742 2.629569 3.479089 3.748621 1.027266 3.281928 4.774030 4.007189 4.752411 4.677995 4.243750 2.059186 2.629655 4.017029 4.397688 4.546428 3.748359 4.995021 5.648177 4.533881 5.686026 5.068105 3.789379 0.000000 3.047790 6.319133 7.262888 6.563789 7.060697 4.630663 3.866822 2.107808 7.218321 8.051435 6.982783 6.916756 3.448077 2.178899 1.094401 3.298096 7.080627 7.449329 8.756783 8.486382 6.162178 7.993985 7.884139 6.043991 4.763944 0.000000 5.754023 5.167063 6.693309 5.013656 4.970289 4.458620 2.090222 2.094069 6.242268 6.294892 4.073026 4.685530 3.318511 3.794526 3.298123 1.094243 6.237279 6.951637 7.034248 6.324400 3.026682 4.768469 5.643026 4.234731 5.338118 4.188183 0.000000 0.5227360 0.2414989 0.2041097 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= 186 186 186 186 186 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7381 NPrTT= 36668 LenC2= 6864 LenP2D= 22331. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 191 RedAO= T EigKep= 1.88D-03 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 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= 187 187 187 187 187 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1013.59855183604 -1013.29363317564 0.304918660399 -1013.78103860170 -0.487405426056 -1013.93974784686 -0.158709245160 -1013.97129859706 -0.031550750198 -1013.97719783757 -0.005899240517 -1013.97787441281 -0.000676575241 -1013.97812958872 -0.000255175903 -1013.97814195049 -0.000012361775 -1013.97814862967 -0.000006679175 -1013.97814972888 -0.000001099218 -1013.97815006025 -0.000000331368 -1013.97815007667 -0.000000016421 -1013.97815007911 -0.000000002438 -1013.97815007922 -0.000000000106 -1013.97815007920 0.000000000021 -1013.97815008 16 1.001647895518e+03 -4.832708075183e+03 1.587844379682e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=171782803. IVT= 130339 IEndB= 130339 NGot= 939524096 MDV= 771280142 LenX= 771280142 LenY= 771243220 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.09714544e-01 2.77870057e-01 -6.86144998e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 15 8 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.010098810 -0.017930536 0.027265565 -0.051861736 0.048827398 -0.056876531 0.061340239 -0.059312583 0.080034202 -0.005239066 0.006457690 0.000644880 -0.003581257 -0.002690390 -0.004678598 -0.005081098 -0.003149854 0.000251433 0.000733651 -0.004066272 0.003712608 -0.001818629 0.007323868 -0.011507709 -0.000031569 -0.016731722 -0.005201185 0.006564872 -0.001108670 -0.017070164 0.003671968 0.011246746 -0.015228764 0.003859859 0.014777702 0.004926333 -0.001516061 0.006448966 -0.002116690 0.006903134 0.009344692 -0.016211697 -0.004542540 0.000765827 -0.000076001 -0.001771918 -0.002271261 0.003377884 -0.001007674 0.003676074 -0.002651202 0.002412962 0.008639987 0.003409159 -0.000293736 -0.000792104 0.009029495 -0.003331298 -0.001651717 0.000548768 -0.002990522 -0.004534967 0.009853037 0.003748130 0.001040876 0.004056721 0.002358237 -0.001460281 -0.002643014 -0.003718756 -0.007478245 -0.003563827 0.003668002 0.008053872 -0.014539673 0.002948856 0.000000136 -0.000072531 -0.001325243 -0.003425232 0.005327500 0.080034202 0.017948525 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1014.00001156213 -1014.00003868925 -0.000027127124 -1014.00003596284 0.000002726416 -1014.00003907472 -0.000003111880 -1014.00003912617 -0.000000051456 -1014.00003914367 -0.000000017496 -1014.00003914457 -0.000000000901 -1014.00003914464 -0.000000000073 -1014.00003914463 0.000000000017 -1014.00003914 9 1.001110637747e+03 -4.790682599401e+03 1.567159374348e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=171782803. IVT= 130339 IEndB= 130339 NGot= 939524096 MDV= 771280142 LenX= 771280142 LenY= 771243220 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= 18336 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 P 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 N 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 P 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 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.21616 0.79394 1.36680 1.18856 1.10141 0.52684 0.39925 0.32546 0.01907 0.01540 0.01228 0.74224 1.22732 0.95404 1.02721 1.02759 0.28982 1.82754 1.83111 1.83099 0.16640 0.16522 0.16485 0.53233 0.57897 0.58234 0.30664 0.27387 0.19564 1.13271 0.85905 0.96414 1.00299 1.13891 1.12540 1.05152 0.45208 0.46012 0.41322 1.15991 0.83022 0.86765 0.92725 0.99818 0.91355 0.97366 0.29196 0.17340 0.28101 1.15964 0.83053 0.84427 0.90107 1.13779 0.86723 0.95558 0.43467 0.08393 0.22155 1.15921 0.83105 0.80612 0.86242 0.94758 1.11281 1.03852 0.25697 0.41069 0.33206 1.15972 0.83030 0.88453 0.74822 1.11056 0.90478 0.92526 0.22388 0.18459 0.11478 1.15984 0.83026 0.89851 0.74323 1.07599 0.90410 0.92618 0.15017 0.19480 0.13324 1.17433 0.81432 0.75342 0.60550 0.89029 0.77909 0.96273 0.13364 0.05908 0.22012 1.17434 0.81432 0.75454 0.60321 0.84015 0.84179 0.94714 0.09302 0.11007 0.19381 1.17435 0.81426 0.75861 0.60763 0.97652 0.79874 0.85110 0.20875 0.12334 0.06794 1.17434 0.81433 0.75503 0.60235 0.95665 0.78249 0.89011 0.20732 0.10554 0.10127 1.17441 0.81414 0.77912 0.20673 0.88717 0.82187 0.84104 -0.05320 0.07200 0.01797 1.17447 0.81397 0.74084 0.68800 0.92601 0.82132 0.80338 0.05747 0.16919 0.11532 1.17446 0.81410 0.77432 0.47206 0.96574 0.79117 0.81861 0.14939 0.13764 0.11024 1.17446 0.81424 0.78549 0.45919 0.84608 0.83547 0.87968 0.19120 0.17951 0.17152 0.51333 0.23501 0.50752 0.22448 0.50924 0.22850 0.51340 0.23627 0.50319 0.19860 0.51402 0.24244 0.51336 0.23349 0.51089 0.23715 0.47751 0.16577 0.51166 0.22238 0.51435 0.23317 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Br P O N N N N N C C C C C C C C H H H H H H H H H H H 0.034834 1.275886 -0.600135 -0.416798 -0.436282 -0.757420 -0.086617 -0.016311 -0.392530 -0.372377 -0.381262 -0.389432 0.438732 -0.309983 -0.207713 -0.336847 0.251660 0.267994 0.262255 0.250325 0.298208 0.243542 0.253148 0.251961 0.356724 0.265958 0.252478 0.00000 -1.17866984e-01 2.23391031e-01 -7.41354742e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2996 0.5678 -1.8843 1.9907 -120.6421 -101.4397 -111.3015 6.0484 -14.6888 4.0769 -9.5143 9.6881 -0.1737 6.0484 -14.6888 4.0769 1.0256 62.4326 -146.0700 22.7759 12.3028 -64.9273 -7.1314 24.7585 -50.4739 15.8443 -3655.9797 -1425.3705 -1288.6117 141.9094 147.7727 67.8273 178.7481 303.6408 151.8723 -839.4363 -847.8736 -426.5724 108.7584 103.6345 42.4639 0 -1014.0000391 8.169E-9 5.016E-5 -7.0736825,7.2028394,-0.1291568,4.4968582,-10.9207475,3.0311033 C01 [X(C8H11Br1N5O1P1)] -0.117867 0.223391 -0.7413547 @ 0.000011422 -0.000000721 0.000007526 0.000130774 -0.000095290 0.000214197 -0.000076688 0.000079529 -0.000143660 -0.000048545 0.000007824 -0.000100088 0.000030946 0.000022812 0.000106509 -0.000144251 -0.000062150 -0.000003678 0.000047993 -0.000006011 -0.000003092 0.000013259 0.000005284 -0.000017671 -0.000004100 -0.000049440 0.000005977 0.000063685 -0.000028924 0.000008212 -0.000008278 0.000051871 -0.000134871 -0.000005681 0.000021071 -0.000033007 0.000010101 -0.000002689 0.000002746 -0.000013230 -0.000014593 0.000054902 0.000014830 0.000025975 -0.000028980 -0.000045509 0.000005003 -0.000011545 -0.000007475 0.000010545 0.000000108 0.000005213 0.000014397 0.000007897 -0.000003406 0.000011948 0.000009766 -0.000016342 0.000009478 -0.000002153 -0.000021926 -0.000012106 0.000050727 0.000012929 0.000000387 0.000026681 0.000007187 0.000001006 -0.000002125 -0.000004461 0.000001975 -0.000016857 0.000046501 0.000013105 -0.000016951 0.000002884 -0.000007425 0.000010116 0.000002167 -0.000002862 0.000009312 292.9962609999999 AuxInfo=1/0/N:9,10,11,12,15,16,14,13,1,8,7,6,4,5,3,2/E:(1,2,3,4)(13,14)/CRV:5.3,6.3,7.3,8.3,10.2,11.2,15.1,16.4/rA:27BrP4O1NNNN2N2CCCCC3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s2;;;s4;s4s9;s5;s5s11;s6s7;s1s13;s8s14;s7s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000200805 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H11BrN5OP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.9962609999999 0 1 AuxInfo=1/0/N:9,10,11,12,15,16,14,13,1,8,7,6,4,5,3,2/E:(1,2,3,4)(13,14)/CRV:5.3,6.3,7.3,8.3,10.2,11.2,15.1,16.4/rA:27BrP4O1NNNN2N2CCCCC3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s2;;;s4;s4s9;s5;s5s11;s6s7;s1s13;s8s14;s7s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25225.inp" -scrdir="/scratch/" chk=000200805-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 000200805 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 79 31 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 30.9737634 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 1 0 2 2 2 2 2 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 (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| 0.000269 0.000067 0.089794 0.033037 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.331332e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1208.4125810179 191 435 191 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.9962609999999 AuxInfo=1/0/N:9,10,11,12,15,16,14,13,1,8,7,6,4,5,3,2/E:(1,2,3,4)(13,14)/CRV:5.3,6.3,7.3,8.3,10.2,11.2,15.1,16.4/rA:27BrP4O1NNNN2N2CCCCC3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s2;;;s4;s4s9;s5;s5s11;s6s7;s1s13;s8s14;s7s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.939810 0.000000 5.257841 1.599674 0.000000 5.598855 1.784057 2.907063 0.000000 6.178865 1.740502 2.813115 2.724710 0.000000 3.215682 1.801536 2.677467 2.803214 3.004140 0.000000 4.235847 3.245018 4.688000 3.443458 3.463180 2.370650 0.000000 4.228719 5.538121 6.829086 5.591607 5.876197 4.203202 2.436496 0.000000 5.917737 2.814471 3.262291 1.519863 4.063455 3.657536 4.674146 6.552818 0.000000 6.968100 2.823399 3.421271 1.521405 3.434867 4.206456 4.900609 7.049340 1.516197 0.000000 6.757979 2.927177 4.254658 3.329624 1.500092 3.755866 3.166750 5.430943 4.821245 4.074777 0.000000 6.364303 2.908196 3.884972 4.036572 1.497105 3.513708 3.476994 5.650244 5.447720 4.892872 1.526350 0.000000 2.963385 2.897877 4.028848 3.423958 3.689682 1.376404 1.373919 2.827089 4.385315 4.940794 3.927385 3.872862 0.000000 1.959642 4.193803 5.084811 4.651986 5.096608 2.461246 2.416102 2.428540 5.362642 6.154023 5.308227 5.157077 1.434390 0.000000 2.926977 5.334182 6.388357 5.577631 6.002851 3.717787 2.772777 1.373972 6.352315 7.079164 5.896100 5.887249 2.443193 1.401765 0.000000 4.659780 4.599301 6.035542 4.605342 4.707168 3.600129 1.359656 1.362199 5.753739 6.017628 4.124615 4.513857 2.342342 2.700296 2.311261 0.000000 6.037715 3.690514 4.265357 2.201137 4.913393 4.190099 4.884586 6.457567 1.093379 2.270701 5.463134 6.221665 4.650564 5.450495 6.286744 5.773122 0.000000 5.706855 2.895260 2.788434 2.249646 4.366690 3.675394 5.188449 7.042694 1.097510 2.239017 5.381391 5.740732 4.633023 5.506005 6.645983 6.341781 1.860556 0.000000 7.423313 2.918318 3.097167 2.256332 3.362605 4.553536 5.529894 7.802340 2.241338 1.096843 4.242658 4.849523 5.488780 6.746244 7.774517 6.740672 3.166396 2.515914 0.000000 7.730129 3.700370 4.474094 2.201282 3.999605 4.997558 5.250119 7.300486 2.271767 1.093608 4.286309 5.365469 5.525205 6.736779 7.503992 6.216359 2.613631 3.167406 1.856246 0.000000 6.295311 3.121376 4.644510 3.208771 2.221425 3.527849 2.327541 4.481040 4.718242 4.192539 1.094810 2.241490 3.347868 4.658617 5.074305 3.138454 5.169927 5.391100 4.620197 4.315574 0.000000 7.830528 3.719941 4.920600 3.874492 2.182854 4.779255 4.152631 6.339485 5.280288 4.259775 1.094747 2.276910 4.984980 6.368819 6.905187 4.996584 5.919249 5.904805 4.331838 4.269775 1.871990 0.000000 7.236643 3.703552 4.376252 4.903490 2.193328 4.452271 4.553117 6.649735 6.249721 5.558347 2.286484 1.093960 4.906678 6.144833 6.882406 5.535231 7.097817 6.470978 5.330941 6.022851 3.174018 2.626315 0.000000 5.596422 3.114547 4.101716 4.359531 2.233350 3.112230 2.973681 4.907012 5.749396 5.460211 2.243097 1.097355 3.255966 4.382487 5.063202 3.920971 6.443903 5.991000 5.532226 5.991641 2.507068 3.168481 1.854996 0.000000 2.681577 2.378742 2.629568 3.479089 3.748621 1.027266 3.281928 4.774030 4.007189 4.752411 4.677995 4.243750 2.059186 2.629655 4.017029 4.397688 4.546429 3.748359 4.995021 5.648178 4.533881 5.686026 5.068105 3.789379 0.000000 3.047790 6.319133 7.262887 6.563788 7.060697 4.630663 3.866821 2.107807 7.218320 8.051434 6.982782 6.916755 3.448077 2.178899 1.094401 3.298095 7.080627 7.449328 8.756782 8.486382 6.162177 7.993985 7.884138 6.043991 4.763943 0.000000 5.754023 5.167063 6.693309 5.013656 4.970289 4.458620 2.090222 2.094069 6.242268 6.294891 4.073025 4.685530 3.318511 3.794527 3.298124 1.094243 6.237279 6.951637 7.034247 6.324400 3.026682 4.768468 5.643026 4.234731 5.338118 4.188183 0.000000 C8H11BrN5OP 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 0 292.9962609999999 AuxInfo=1/0/N:9,10,11,12,15,16,14,13,1,8,7,6,4,5,3,2/E:(1,2,3,4)(13,14)/CRV:5.3,6.3,7.3,8.3,10.2,11.2,15.1,16.4/rA:27BrP4O1NNNN2N2CCCCC3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s2;;;s4;s4s9;s5;s5s11;s6s7;s1s13;s8s14;s7s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5227360 0.2414989 0.2041097 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= 7381 NPrTT= 36668 LenC2= 6864 LenP2D= 22331. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 191 RedAO= T EigKep= 1.88D-03 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 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= 187 187 187 187 187 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1013.61724457631 -1013.10267500058 0.514569575728 -1013.75727016902 -0.654595168433 -1013.94302573930 -0.185755570282 -1013.98910555163 -0.046079812335 -1013.99784685090 -0.008741299263 -1013.99953894233 -0.001692091438 -1013.99999252143 -0.000453579100 -1014.00006453446 -0.000072013026 -1014.00008711294 -0.000022578484 -1014.00009261796 -0.000005505016 -1014.00009347984 -0.000000861880 -1014.00009353770 -0.000000057861 -1014.00009354779 -0.000000010089 -1014.00009354801 -0.000000000217 -1014.00009354806 -0.000000000053 -1014.00009354809 -0.000000000031 -1014.00009355 17 1.001110370202e+03 -4.790682272540e+03 1.567159227771e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=171783115. IVT= 130651 IEndB= 130651 NGot= 939524096 MDV= 771279830 LenX= 771279830 LenY= 771242908 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523631 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=171660749. 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 83 vectors produced by pass 0 Test12= 9.52D-15 1.19D-09 XBig12= 3.74D+02 8.24D+00. AX will form 83 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.52D-15 1.19D-09 XBig12= 1.16D+02 1.60D+00. 81 vectors produced by pass 2 Test12= 9.52D-15 1.19D-09 XBig12= 1.60D+00 1.82D-01. 81 vectors produced by pass 3 Test12= 9.52D-15 1.19D-09 XBig12= 2.07D-03 5.86D-03. 73 vectors produced by pass 4 Test12= 9.52D-15 1.19D-09 XBig12= 3.38D-07 4.71D-05. 11 vectors produced by pass 5 Test12= 9.52D-15 1.19D-09 XBig12= 2.26D-11 6.54D-07. 2 vectors produced by pass 6 Test12= 9.52D-15 1.19D-09 XBig12= 1.79D-15 5.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 412 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.387 -6.158 178.826 3.275 14.082 120.803 321.062 -15.140 376.238 14.040 74.233 214.880 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1684.500S Sat Nov 4 18:18:59 2017 -76.49489 -18.73390 -14.04913 -14.03203 -14.03035 -14.02960 -14.02394 -10.02619 -9.98937 -9.98602 -9.97491 -9.95271 -9.94910 -9.94795 -9.94476 -6.46531 -4.68226 -4.68111 -4.68064 -0.94221 -0.92081 -0.89393 -0.88193 -0.86434 -0.82352 -0.78986 -0.71837 -0.68160 -0.62016 -0.61525 -0.60807 -0.57513 -0.57165 -0.53763 -0.52738 -0.50185 -0.48079 -0.45908 -0.45262 -0.44126 -0.43635 -0.42040 -0.41618 -0.38839 -0.36027 -0.35178 -0.35096 -0.34672 -0.34427 -0.32731 -0.31872 -0.31620 -0.30774 -0.28796 -0.27263 -0.27162 -0.25573 -0.23810 -0.23249 -0.22358 -0.22010 -0.21466 -0.09091 -0.07747 -0.07223 -0.03174 0.00740 0.02017 0.02943 0.03034 0.03774 0.04299 0.04760 0.05235 0.06497 0.07821 0.08539 0.09506 0.10206 0.10871 0.11829 0.12248 0.13201 0.14159 0.14878 0.17174 0.17888 0.18616 0.19979 0.20717 0.21640 0.22600 0.23153 0.23915 0.24670 0.25021 0.25617 0.25983 0.26660 0.27889 0.28545 0.29077 0.29988 0.31109 0.31793 0.32860 0.33185 0.34051 0.35201 0.35280 0.36194 0.36670 0.37364 0.38455 0.39140 0.40207 0.40820 0.42852 0.43630 0.44451 0.45097 0.46259 0.48269 0.49852 0.50242 0.53061 0.53521 0.54023 0.56466 0.58570 0.59193 0.60476 0.60799 0.63222 0.65113 0.66720 0.69334 0.72139 0.73141 0.76998 0.78029 0.79647 0.80066 0.82200 0.84000 0.88109 0.88433 0.89512 0.90558 0.91111 0.92522 0.93394 0.94455 1.00457 1.04183 1.05627 1.08957 1.09625 1.11054 1.12710 1.19271 1.21327 1.21832 1.24417 1.27252 1.29284 1.31970 1.39505 1.48957 1.50775 1.64329 4.68771 4.72894 4.75551 6.25946 7.88981 22.29633 22.42582 22.44197 22.45346 22.53655 22.57046 22.58018 22.65236 31.44134 31.46021 31.47750 31.51634 31.54177 41.52900 166.63062 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Br P O N N N N N C C C C C C C C H H H H H H H H H H H 0.034863 1.275887 -0.600199 -0.416718 -0.436227 -0.757438 -0.086513 -0.016258 -0.392441 -0.372309 -0.381467 -0.389483 0.438553 -0.309945 -0.207727 -0.336843 0.251627 0.267996 0.262220 0.250324 0.298224 0.243631 0.253141 0.252011 0.356718 0.265937 0.252438 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 Br P O N N N N N C C C C C C C C 0.034863 1.275887 -0.600199 -0.416718 -0.436227 -0.400720 -0.086513 -0.016258 0.127182 0.140236 0.160388 0.115669 0.438553 -0.309945 0.058210 -0.084405 0.00000 -1.99769764e-01 5.49760994e-01 5.20425368e-01 1.90387333e+02 -6.15810796e+00 1.78826158e+02 3.27477737e+00 1.40815155e+01 1.20803253e+02 -6.1775 -0.0011 -0.0010 -0.0007 4.6711 10.4697 25.6403 27.6201 43.6364 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.5669 27.0041 43.5650 58.3807 84.6131 95.9861 120.1851 149.2149 160.2865 163.3574 201.7838 236.0824 243.9052 281.6831 298.4558 332.7906 351.4218 373.1135 411.9163 446.6951 512.2268 573.9897 586.8485 601.6448 659.1390 682.6599 747.5887 767.0409 793.3790 809.8677 811.8408 844.0972 884.3117 896.7837 903.7199 913.3950 946.9968 957.5351 996.3758 1005.7358 1019.9520 1074.1813 1085.5001 1113.5040 1115.6100 1117.2775 1118.6059 1144.3262 1148.9209 1153.9109 1173.9184 1238.4387 1275.6954 1287.6490 1320.6072 1360.2566 1386.4375 1432.8414 1447.9697 1450.4869 1466.5577 1468.5142 1488.6000 1541.7315 3077.1652 3077.5887 3082.5381 3085.1836 3157.7969 3164.3458 3185.3824 3188.0910 3202.2018 3204.9419 3486.6044 6.3519 3.4956 3.9559 4.1614 8.2655 3.9308 5.2219 5.1609 3.4234 5.3661 4.1506 7.7326 4.8937 6.6167 10.7892 7.1895 5.0767 5.0558 4.3652 7.9596 7.2242 3.3248 3.8905 6.1935 1.6771 7.0560 7.1624 6.7780 8.9823 1.1020 1.0745 8.9123 4.5949 5.2062 1.4596 4.7930 1.4646 10.1601 1.0585 1.1559 6.1524 1.2643 1.2590 1.4646 1.7900 1.5644 1.4164 1.2705 1.4015 1.3925 3.3148 3.3461 3.7970 4.8372 1.9954 1.3706 1.7323 1.6646 1.6745 1.0774 1.1648 1.1907 3.9173 7.3289 1.0501 1.0503 1.0580 1.0599 1.0920 1.0941 1.1179 1.1180 1.1184 1.1177 1.0756 0.0024 0.0015 0.0044 0.0084 0.0349 0.0213 0.0444 0.0677 0.0518 0.0844 0.0996 0.2539 0.1715 0.3093 0.5662 0.4691 0.3694 0.4147 0.4364 0.9358 1.1168 0.6454 0.7894 1.3209 0.4293 1.9374 2.3585 2.3496 3.3312 0.4259 0.4173 3.7413 2.1171 2.4669 0.7023 2.3560 0.7739 5.4885 0.6191 0.6889 3.7710 0.8595 0.8741 1.0699 1.3126 1.1506 1.0442 0.9803 1.0900 1.0924 2.6914 3.0237 3.6407 4.7254 2.0503 1.4942 1.9618 2.0135 2.0685 1.3355 1.4761 1.5129 5.1144 10.2637 5.8583 5.8612 5.9229 5.9439 6.4155 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