Gaussian 09 GINC-KIMIK2064 CBGUSER 000254261 EM64L-G09RevD.01 14-Feb-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 286.03729999999985 0 1 AuxInfo=1/0/N:14,13,10,9,15,16,11,12,17,8,7,6,1,5,3,4,2/E:(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:25BrOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3s4;s2;s5s6;s2;s6;s7;s8;s8;s9;s10s13;s11;s12;s1s15s16;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27947.inp" -scrdir="/scratch/" chk=000254261.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000254261 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 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 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 (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 1 2 2 3 4 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 6 8 5 5 7 7 9 10 11 12 13 18 14 19 15 20 16 21 14 22 23 17 24 17 25 1.9067 1.3719 1.4099 1.2232 1.2164 1.4684 1.4141 1.4068 1.4111 1.3985 1.3997 1.3905 1.0894 1.3882 1.0981 1.3974 1.0891 1.3966 1.0909 1.4064 1.093 1.0895 1.3992 1.0925 1.3997 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 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 6 3 3 4 2 2 7 5 5 6 2 2 11 6 6 13 7 7 14 8 8 15 8 8 16 9 9 14 10 10 13 11 11 17 12 12 17 1 1 15 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 4 7 7 7 9 9 6 10 10 11 12 12 13 18 18 14 19 19 15 20 20 16 21 21 14 22 22 13 23 23 17 24 24 17 25 25 15 16 16 119.7092 124.8423 116.8835 118.274 114.4956 124.7327 120.7409 121.9703 119.1264 118.9031 121.8305 114.7063 123.1452 119.0911 120.4232 120.4772 120.3229 118.5191 121.1579 118.0873 120.9252 120.9764 118.1427 120.1918 121.6567 120.8519 119.6528 119.4951 120.087 120.1069 119.8057 119.4381 119.8138 120.747 119.3806 119.8279 120.7914 119.0865 119.1111 121.8022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 3 3 4 4 2 2 9 9 2 2 7 7 5 5 6 6 2 2 12 12 2 2 11 11 6 6 18 18 7 7 19 19 8 8 20 20 8 8 21 21 9 9 22 22 11 11 24 24 12 12 25 25 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 6 6 8 8 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 7 9 11 12 6 10 6 10 5 10 5 10 13 18 13 18 14 19 14 19 15 20 15 20 16 21 16 21 14 22 14 22 13 23 13 23 17 24 17 24 17 25 17 25 10 23 10 23 1 16 1 16 1 15 1 15 169.4411 -12.5732 -57.11 129.1747 -175.3449 4.8101 4.8073 -175.0377 -1.2007 178.6447 -179.2747 0.5706 -178.3118 0.6331 -0.4444 178.5004 179.6577 -0.3836 -0.192 179.7666 -173.5689 5.2339 -0.3902 178.4125 173.7657 -5.1725 0.1433 -178.7949 -0.0616 179.7837 -179.0058 0.8395 -0.3048 179.9167 179.7377 -0.0408 0.0877 179.721 -178.7145 0.9189 0.4012 -179.6496 179.323 -0.7278 0.4375 -179.7833 -179.408 0.3712 -179.6722 0.4578 0.698 -179.1721 179.4208 -0.7092 -0.5279 179.3421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 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 25 25 25 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= 6903 NPrTT= 35611 LenC2= 6303 LenP2D= 21247. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 187 RedAO= T EigKep= 5.74D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00638 0.01601 0.01863 0.01974 0.02028 0.02060 0.02077 0.02097 0.02099 0.02104 0.02108 0.02110 0.02112 0.02114 0.02117 0.02120 0.02129 0.02150 0.02181 0.02723 0.09996 0.14773 0.15897 0.15984 0.16000 0.16001 0.16010 0.16027 0.16168 0.18116 0.19964 0.22008 0.22077 0.22669 0.22865 0.23736 0.24267 0.24451 0.24997 0.25094 0.25635 0.28665 0.33793 0.34468 0.34494 0.34524 0.34716 0.34767 0.34871 0.34930 0.35987 0.39661 0.41307 0.41839 0.41923 0.42874 0.44384 0.44583 0.45607 0.45901 0.46256 0.46337 0.46453 0.47893 0.52595 0.64458 0.73712 0.95147 RFO step: Lambda=-4.33884752D-08. 1 2 3 0.00303203 0.00001101 0.00000000 0.00000231 0.00000005 0.00000005 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 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 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 3.70650 2.64240 2.69046 2.45043 2.43232 2.79769 2.69353 2.67974 2.67319 2.66998 2.66331 2.66076 2.06704 2.65638 2.06614 2.66848 2.06792 2.66876 2.06612 2.67634 2.06929 2.06693 2.66716 2.06641 2.66628 2.06595 2.11132 2.16447 2.03898 2.07946 2.07493 2.13828 2.06960 2.13866 2.03970 2.10481 2.13312 2.02643 2.11836 2.10291 2.08112 2.09908 2.09925 2.05964 2.12430 2.08054 2.10785 2.09469 2.08458 2.08376 2.11480 2.10534 2.08082 2.09701 2.08417 2.09555 2.10345 2.08305 2.09531 2.10476 2.08049 2.09715 2.10554 2.08141 2.08260 2.11916 2.73171 -0.43958 -0.86041 2.39003 -2.67059 0.46753 0.49520 -2.64988 -0.01142 3.13378 -3.12450 0.02070 -3.11367 0.01499 -0.00168 3.12698 3.12006 -0.02215 -0.02494 3.11603 -3.04752 0.07803 -0.02044 3.10512 3.05097 -0.07965 0.01723 -3.11339 -0.01331 3.12437 3.14135 -0.00416 0.00976 -3.12657 -3.13119 0.01567 0.00747 3.13676 -3.11822 0.01107 -0.00108 3.14149 3.12934 -0.01127 0.00929 -3.13759 -3.12835 0.00795 -3.13956 0.00850 0.01440 -3.12073 3.13633 -0.01173 -0.00624 3.12888 0.00000 0.00001 0.00000 0.00003 0.00004 0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00002 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00010 -0.00022 -0.00018 0.00000 -0.00016 0.00003 -0.00004 -0.00006 -0.00002 0.00010 0.00008 -0.00001 0.00010 -0.00002 0.00007 0.00000 -0.00006 0.00001 -0.00013 0.00001 0.00000 -0.00008 -0.00002 0.00001 -0.00002 0.00012 0.00003 -0.00002 0.00000 0.00013 -0.00007 -0.00006 -0.00015 0.00003 0.00012 0.00032 -0.00018 -0.00014 -0.00003 0.00019 -0.00016 -0.00009 0.00007 0.00002 0.00005 0.00008 -0.00013 0.00011 -0.00014 0.00003 0.00006 -0.00014 0.00008 0.00000 -0.00005 0.00005 0.00001 -0.00007 0.00006 -0.00005 0.00005 -0.00001 0.00003 -0.00004 0.00001 -0.00282 -0.00309 0.00389 0.00386 0.00083 0.00078 0.00095 0.00090 -0.00045 -0.00040 -0.00019 -0.00014 0.00040 0.00046 0.00014 0.00019 0.00012 0.00004 0.00007 -0.00001 -0.00002 -0.00013 0.00001 -0.00009 0.00010 0.00014 0.00003 0.00007 -0.00006 -0.00001 -0.00012 -0.00007 0.00001 0.00004 0.00009 0.00011 -0.00012 -0.00009 -0.00001 0.00002 0.00002 0.00005 -0.00002 0.00001 -0.00002 -0.00004 -0.00007 -0.00009 0.00001 0.00018 -0.00003 0.00015 0.00004 -0.00013 0.00001 -0.00016 -0.00005 0.00002 -0.00004 0.00001 0.00003 0.00026 0.00003 -0.00001 0.00003 0.00004 0.00001 -0.00002 0.00002 -0.00004 0.00001 -0.00002 -0.00001 -0.00005 0.00000 0.00004 -0.00001 0.00000 -0.00002 0.00002 0.00003 0.00001 0.00019 -0.00009 0.00009 0.00000 0.00012 -0.00017 0.00003 0.00014 -0.00003 -0.00011 0.00025 -0.00024 0.00001 0.00006 -0.00010 0.00004 0.00009 -0.00004 -0.00004 -0.00002 0.00008 -0.00006 -0.00002 0.00001 0.00001 -0.00007 0.00005 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00003 -0.00003 0.00000 0.00002 0.00000 -0.00002 -0.00151 -0.00192 0.00223 0.00201 -0.00092 -0.00098 -0.00097 -0.00103 -0.00036 -0.00030 0.00003 0.00009 0.00028 0.00016 -0.00013 -0.00025 0.00002 0.00012 -0.00004 0.00007 -0.00027 -0.00016 -0.00005 0.00006 0.00023 0.00013 0.00000 -0.00011 0.00011 -0.00003 0.00023 0.00010 0.00001 0.00004 -0.00009 -0.00007 0.00014 0.00010 0.00003 0.00000 -0.00004 -0.00010 0.00006 0.00000 -0.00005 -0.00007 0.00009 0.00006 0.00012 -0.00019 0.00016 -0.00015 -0.00017 0.00014 -0.00011 0.00020 0.00006 -0.00008 -0.00025 -0.00016 0.00003 0.00009 0.00006 -0.00005 -0.00003 0.00001 0.00011 0.00006 0.00000 0.00006 -0.00001 0.00005 0.00000 -0.00011 0.00001 -0.00009 0.00001 0.00000 -0.00009 0.00000 0.00004 -0.00001 0.00031 -0.00006 0.00007 0.00000 0.00025 -0.00023 -0.00003 -0.00001 0.00000 0.00001 0.00057 -0.00042 -0.00013 0.00003 0.00009 -0.00012 -0.00001 0.00003 -0.00002 0.00003 0.00016 -0.00019 0.00010 -0.00013 0.00004 -0.00001 -0.00010 0.00010 0.00000 -0.00007 0.00006 0.00003 -0.00009 0.00006 -0.00002 0.00002 0.00000 0.00005 -0.00005 -0.00001 -0.00434 -0.00501 0.00612 0.00586 -0.00009 -0.00020 -0.00003 -0.00013 -0.00081 -0.00070 -0.00016 -0.00005 0.00067 0.00061 0.00001 -0.00005 0.00014 0.00017 0.00003 0.00006 -0.00029 -0.00029 -0.00003 -0.00003 0.00033 0.00027 0.00003 -0.00003 0.00005 -0.00004 0.00011 0.00002 0.00003 0.00008 -0.00001 0.00005 0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00005 0.00004 0.00001 -0.00007 -0.00012 0.00002 -0.00003 0.00012 -0.00001 0.00013 0.00000 -0.00013 0.00001 -0.00009 0.00004 3.70656 2.64232 2.69020 2.45027 2.43235 2.79778 2.69358 2.67969 2.67315 2.67000 2.66342 2.66082 2.06704 2.65644 2.06613 2.66853 2.06792 2.66864 2.06613 2.67626 2.06930 2.06693 2.66707 2.06641 2.66632 2.06594 2.11163 2.16440 2.03905 2.07946 2.07518 2.13805 2.06957 2.13865 2.03970 2.10483 2.13370 2.02601 2.11823 2.10294 2.08122 2.09896 2.09924 2.05967 2.12428 2.08057 2.10801 2.09449 2.08467 2.08362 2.11483 2.10534 2.08073 2.09712 2.08418 2.09549 2.10351 2.08308 2.09522 2.10482 2.08047 2.09718 2.10553 2.08146 2.08256 2.11915 2.72737 -0.44458 -0.85429 2.39590 -2.67067 0.46733 0.49517 -2.65001 -0.01223 3.13308 -3.12466 0.02065 -3.11299 0.01560 -0.00167 3.12692 3.12019 -0.02199 -0.02491 3.11609 -3.04781 0.07774 -0.02047 3.10509 3.05130 -0.07938 0.01726 -3.11342 -0.01326 3.12433 3.14146 -0.00413 0.00979 -3.12649 -3.13119 0.01571 0.00749 3.13677 -3.11820 0.01109 -0.00110 3.14144 3.12938 -0.01126 0.00922 -3.13771 -3.12833 0.00792 -3.13944 0.00848 0.01453 -3.12073 3.13621 -0.01172 -0.00634 3.12892 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000010 0.009405 0.003033 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.084859e-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 1 2 2 3 4 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 6 8 5 5 7 7 9 10 11 12 13 18 14 19 15 20 16 21 14 22 23 17 24 17 25 1.9614 1.3983 1.4237 1.2967 1.2871 1.4805 1.4254 1.4181 1.4146 1.4129 1.4094 1.408 1.0938 1.4057 1.0934 1.4121 1.0943 1.4122 1.0933 1.4163 1.095 1.0938 1.4114 1.0935 1.4109 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 3 3 4 2 2 7 5 5 6 2 2 11 6 6 13 7 7 14 8 8 15 8 8 16 9 9 14 10 10 13 11 11 17 12 12 17 1 1 15 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 4 7 7 7 9 9 6 10 10 11 12 12 13 18 18 14 19 19 15 20 20 16 21 21 14 22 22 13 23 23 17 24 24 17 25 25 15 16 16 120.9696 124.0147 116.825 119.1445 118.8849 122.5144 118.5795 122.5364 116.8663 120.597 122.219 116.106 121.3728 120.4876 119.2396 120.2687 120.2779 118.0088 121.7133 119.206 120.7709 120.0167 119.4375 119.3906 121.1688 120.6272 119.2224 120.15 119.4143 120.0663 120.5188 119.35 120.0525 120.5937 119.2034 120.1581 120.6385 119.2558 119.3244 121.4187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 6 6 3 3 4 4 2 2 9 9 2 2 7 7 5 5 6 6 2 2 12 12 2 2 11 11 6 6 18 18 7 7 19 19 8 8 20 20 8 8 21 21 9 9 22 22 11 11 24 24 12 12 25 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 6 6 8 8 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 7 9 11 12 6 10 6 10 5 10 5 10 13 18 13 18 14 19 14 19 15 20 15 20 16 21 16 21 14 22 14 22 13 23 13 23 17 24 17 24 17 25 17 25 10 23 10 23 1 16 1 16 1 15 1 156.5152 -25.1858 -49.2979 136.9387 -153.0133 26.7872 28.3726 -151.8269 -0.6543 179.5525 -179.0208 1.1859 -178.4001 0.8587 -0.0962 179.1626 178.7662 -1.2692 -1.4292 178.5354 -174.6103 4.471 -1.1711 177.9103 174.8076 -4.5637 0.9872 -178.3841 -0.7626 179.0129 179.9862 -0.2383 0.5594 -179.1391 -179.4039 0.8976 0.4277 179.7229 -178.6607 0.6345 -0.0618 179.9943 179.298 -0.646 0.5321 -179.7708 -179.2414 0.4557 -179.8838 0.4868 0.8249 -178.8045 179.6986 -0.6722 -0.3577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.03729999999985 AuxInfo=1/0/N:14,13,10,9,15,16,11,12,17,8,7,6,1,5,3,4,2/E:(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:25BrOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3s4;s2;s5s6;s2;s6;s7;s8;s8;s9;s10s13;s11;s12;s1s15s16;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.053297 0.000000 9.962299 3.978910 0.000000 8.097026 2.403128 2.162444 0.000000 8.756200 2.760531 1.223228 1.216420 0.000000 6.925854 1.371866 3.593434 2.797902 2.520871 0.000000 8.258310 2.343171 2.297137 2.308253 1.468391 1.414114 0.000000 4.650217 1.409919 5.367885 3.671178 4.152713 2.405634 3.648728 0.000000 6.814429 2.461780 4.748584 4.201654 3.807634 1.406823 2.452074 2.884762 0.000000 9.315522 3.642840 2.713815 3.572022 2.482874 2.433115 1.411148 4.830469 2.815419 0.000000 4.170158 2.454272 6.111143 4.614196 4.959422 3.047625 4.306387 1.398482 3.137704 5.315065 0.000000 4.169574 2.365741 6.177031 4.274543 4.961829 3.479314 4.640388 1.399704 3.934341 5.859957 2.460783 0.000000 8.061826 3.700196 4.935924 4.979378 4.273871 2.411387 2.805727 4.269808 1.390488 2.421283 4.415498 5.304850 0.000000 9.229696 4.163608 4.101174 4.732926 3.761104 2.795794 2.428292 5.076559 2.432506 1.388227 5.358880 6.133387 1.406386 0.000000 2.861275 3.705383 7.470171 5.849773 6.304304 4.389838 5.687239 2.397642 4.315192 6.681000 1.397408 2.822379 5.557383 6.626253 0.000000 2.862034 3.647435 7.522594 5.585645 6.305079 4.698619 5.942602 2.398698 4.923372 7.120047 2.823729 1.396607 6.285133 7.264580 2.445571 0.000000 1.906688 4.147359 8.069905 6.241376 6.860273 5.045011 6.361606 2.743547 5.060077 7.453308 2.415019 2.414054 6.373926 7.458440 1.399166 1.399669 0.000000 5.928501 2.746573 5.718354 4.881176 4.689944 2.172139 3.439770 2.607085 1.089424 3.904707 2.655217 3.526037 2.157993 3.421178 3.590569 4.273885 4.280448 0.000000 10.328853 4.504685 2.378309 3.875957 2.669150 3.422124 2.162577 5.778713 3.913382 1.098064 6.296954 6.772895 3.425464 2.170329 7.680842 8.073433 8.450874 5.002661 0.000000 5.030410 2.716341 5.824012 4.635965 4.774177 2.923818 4.026043 2.169647 2.927666 4.873377 1.089098 3.442785 4.010099 4.866150 2.169216 3.912509 3.410433 2.655030 5.823592 0.000000 5.039098 2.561923 5.931950 4.010486 4.765277 3.661714 4.619143 2.164459 4.287374 5.856353 3.439146 1.090863 5.581458 6.258552 3.912800 2.177074 3.415834 4.054926 6.683373 4.328806 0.000000 8.257781 4.604079 6.002985 6.054644 5.366707 3.404177 3.898673 4.948655 2.152194 3.406657 4.922673 5.921544 1.093002 2.164772 5.891737 6.746492 6.715068 2.483857 4.324013 4.515563 6.269510 0.000000 10.189143 5.252969 4.759687 5.689468 4.633818 3.885284 3.417026 6.145571 3.414224 2.152132 6.361901 7.195160 2.165251 1.089536 7.593949 8.301913 8.458631 4.314036 2.502894 5.810405 7.310121 2.486105 0.000000 2.974909 4.603990 8.185511 6.686955 7.067541 5.137685 6.395160 3.393292 4.919922 7.281758 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.82939 -18.78742 -18.78729 -14.21803 -10.00765 -9.98944 -9.97365 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0.50999 0.21370 0.51556 0.24412 0.51600 0.24003 0.51247 0.23137 0.51227 0.23040 -0.6918 5.1654 0.6905 5.2570 -112.8777 -112.0641 -100.5690 14.1127 3.5618 2.1821 -4.3741 -3.5605 7.9346 14.1127 3.5618 2.1821 194.4093 23.9436 -5.6607 47.0073 36.6323 -3.1471 35.8596 -15.2847 8.7414 -8.4246 -6889.8306 -1108.9112 -345.1206 354.8794 126.0584 273.5534 -118.4263 66.8084 -99.7958 -1394.8824 -1161.3149 -254.2692 -2.1905 45.4949 37.9981 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.03729999999985 AuxInfo=1/0/N:14,13,10,9,15,16,11,12,17,8,7,6,1,5,3,4,2/E:(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:25BrOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3s4;s2;s5s6;s2;s6;s7;s8;s8;s9;s10s13;s11;s12;s1s15s16;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.173314 0.000000 9.987652 4.116724 0.000000 8.546995 2.684742 2.281558 0.000000 8.925755 2.897185 1.296714 1.287128 0.000000 7.071638 1.398299 3.644556 2.930870 2.548196 0.000000 8.386464 2.431539 2.367679 2.388423 1.480472 1.425353 0.000000 4.754707 1.423728 5.417519 3.989323 4.258263 2.455830 3.713729 0.000000 6.980830 2.469364 4.784560 4.320540 3.824439 1.418057 2.444655 2.940830 0.000000 9.424599 3.730979 2.764215 3.591793 2.466922 2.466833 1.414591 4.896458 2.823990 0.000000 4.246416 2.483594 5.939234 4.935420 4.951546 3.063853 4.272803 1.412894 3.198888 5.265060 0.000000 4.245849 2.403998 6.419627 4.628195 5.195135 3.590690 4.813788 1.409364 4.025551 6.043126 2.460878 0.000000 8.202257 3.747040 4.985651 5.072926 4.293419 2.453442 2.814532 4.335541 1.408011 2.436648 4.442168 5.428819 0.000000 9.351066 4.246623 4.155985 4.788881 3.771064 2.849027 2.445858 5.152660 2.453587 1.405697 5.343117 6.304375 1.416260 0.000000 2.923171 3.756532 7.308940 6.209454 6.326601 4.435668 5.681442 2.436669 4.400234 6.649063 1.412098 2.835911 5.599632 6.622760 0.000000 2.923784 3.705628 7.704380 5.967989 6.519249 4.816411 6.099870 2.436631 5.036035 7.282170 2.839181 1.412245 6.413267 7.422205 2.461500 0.000000 1.961396 4.212473 8.075556 6.632041 6.985274 5.137814 6.444696 2.793326 5.171320 7.523825 2.437174 2.435075 6.467925 7.541495 1.411401 1.410937 0.000000 6.125280 2.713319 5.753038 5.019350 4.714711 2.173172 3.435965 2.647784 1.093831 3.917814 2.786908 3.554123 2.175219 3.444910 3.748364 4.352576 4.414009 0.000000 10.406072 4.586528 2.412748 3.833207 2.621400 3.441831 2.156183 5.828464 3.916780 1.093353 6.209352 6.957487 3.441341 2.187974 7.606520 8.229735 8.494782 5.010582 0.000000 5.099529 2.745821 5.494474 4.921417 4.670625 2.896787 3.905311 2.185355 2.966149 4.722797 1.094298 3.452287 3.990198 4.767266 2.176590 3.933253 3.430960 2.806621 5.623769 0.000000 5.111944 2.594467 6.357510 4.340796 5.094862 3.796033 4.869271 2.166599 4.377995 6.129195 3.442463 1.093343 5.734948 6.497594 3.928926 2.188181 3.436070 4.040834 6.979270 4.343213 0.000000 8.384153 4.629995 6.055097 6.145821 5.388207 3.439240 3.909428 4.997305 2.164945 3.431075 4.957633 6.008609 1.095022 2.182368 5.938090 6.843191 6.794567 2.493979 4.354635 4.526732 6.372607 0.000000 10.301919 5.340317 4.808792 5.723104 4.637256 3.942796 3.437055 6.224180 3.445255 2.170924 6.342218 7.373097 2.185274 1.093772 7.580588 8.464155 8.537519 4.349631 2.528517 5.705470 7.563035 2.521707 0.000000 3.026128 4.651997 7.901851 7.032619 7.026240 5.161422 6.335602 3.430641 4.996388 7.180427 2.176312 3.929335 6.041523 7.061522 1.093497 3.451172 2.181460 4.356874 8.116970 2.507162 5.022295 6.275374 7.943843 0.000000 3.028079 4.578677 8.541081 6.653559 7.331372 5.731624 6.988831 3.430020 5.961311 8.193232 3.932408 2.177374 7.330426 8.347238 3.451369 1.093254 2.181315 5.253380 9.127751 5.026420 2.527396 7.731387 9.387213 4.353369 0.000000 0.9563421 0.1297581 0.1197617 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= 184 184 184 184 184 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6903 NPrTT= 35611 LenC2= 6273 LenP2D= 21052. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 187 RedAO= T EigKep= 6.10D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 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= 183 183 183 183 184 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -754.457194583666 -754.439484231616 0.017710352050 -754.771750577170 -0.332266345554 -754.791941524743 -0.020190947573 -754.803939206250 -0.011997681507 -754.812295028945 -0.008355822695 -754.816012612818 -0.003717583873 -754.816319357021 -0.000306744203 -754.816325364205 -0.000006007184 -754.816328520628 -0.000003156423 -754.816328564044 -0.000000043416 -754.816328576785 -0.000000012741 -754.816328578317 -0.000000001531 -754.816328578448 -0.000000000131 -754.816328578470 -0.000000000022 -754.816328578465 0.000000000005 -754.816328578 16 7.435262521658e+02 -3.924655838606e+03 1.342284077170e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=157949824. IVT= 125751 IEndB= 125751 NGot= 402653184 MDV= 248025603 LenX= 248025603 LenY= 247990193 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= 17578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.72175262e-01 2.03221358e+00 2.71650651e-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 35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.020336547 0.003333014 0.002219325 -0.017323780 0.003780455 -0.000917812 0.093358045 -0.029566022 0.010111968 -0.070569306 -0.064541851 -0.023518455 -0.009735361 0.068520370 0.010188674 0.006859381 -0.009277343 -0.000592640 0.006708185 0.022268799 0.003998923 0.006765162 -0.005098722 -0.006926755 -0.007469949 -0.000100597 -0.001185680 0.009899829 -0.016248288 -0.001653978 0.002861538 -0.000568652 0.002816367 0.000935330 -0.001269722 -0.001399868 0.003606140 0.012166390 0.002209257 0.005415684 0.011143279 0.002273467 -0.003253035 0.004550373 0.010343228 -0.007322124 -0.002041418 -0.009968852 0.002434633 -0.000510977 -0.000612737 -0.002131731 0.000164811 -0.000257000 -0.003168941 0.000163611 -0.000201124 0.001632499 0.000159163 0.002635866 0.001232343 -0.000566977 -0.000380181 -0.000796799 0.001500323 -0.000076794 0.002690816 0.001524517 0.000364807 -0.001058706 0.000203382 0.000415523 -0.001233306 0.000312084 0.000114470 0.093358045 0.018956393 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -754.837379549098 -754.837422832395 -0.000043283297 -754.837422969540 -0.000000137145 -754.837422823449 0.000000146091 -754.837422980059 -0.000000156610 -754.837423264378 -0.000000284319 -754.837423279321 -0.000000014942 -754.837423279336 -0.000000000016 -754.837423279386 -0.000000000050 -754.837423279 9 7.424914343080e+02 -3.883516437079e+03 1.322357544834e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=157949824. IVT= 125751 IEndB= 125751 NGot= 402653184 MDV= 248025603 LenX= 248025603 LenY= 247990193 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= 17578 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.834702 -18.799277 -18.796707 -14.211053 -10.015467 -9.997176 -9.985246 -9.980258 -9.946835 -9.945973 -9.943836 -9.943286 -9.942330 -9.942305 -9.938330 -9.938222 -1.107835 -1.020112 -0.951133 -0.828636 -0.816839 -0.766641 -0.749784 -0.721435 -0.712927 -0.686174 -0.649439 -0.606426 -0.590678 -0.565506 -0.550693 -0.526567 -0.488718 -0.475151 -0.463833 -0.458375 -0.451072 -0.446146 -0.430935 -0.426877 -0.422987 -0.411800 -0.386969 -0.383514 -0.368186 -0.354956 -0.353281 -0.348299 -0.334554 -0.323048 -0.286497 -0.270906 -0.266664 -0.264526 -0.260589 -0.252168 -0.246319 -0.233115 -0.219678 -0.134792 -0.077175 -0.070160 -0.061138 -0.058909 -0.055034 0.022933 0.036058 0.042475 0.049520 0.061683 0.063176 0.075450 0.095451 0.104107 0.109667 0.119230 0.126678 0.132804 0.134488 0.147734 0.156568 0.160497 0.184635 0.190302 0.195750 0.209887 0.216431 0.225245 0.238485 0.242355 0.256387 0.275569 0.280318 0.287978 0.294269 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0.02089 -0.03398 0.00185 -0.00443 -0.02037 0.02140 0.07893 -0.00824 0.00372 -0.02270 -0.02897 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 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 1.21456 0.78494 0.94888 1.34963 1.35944 0.18937 0.54488 0.52855 0.00856 0.02030 0.02643 1.13227 0.85936 0.94227 0.90957 0.97111 1.19982 1.27746 0.15742 0.37713 0.43672 1.13277 0.85883 0.99086 0.93217 0.94605 1.28840 1.04907 0.26001 0.41698 0.33660 1.13279 0.85878 0.99522 0.92866 1.08077 1.21996 0.97769 0.31919 0.36578 0.29533 1.15966 0.83050 0.89300 0.65109 0.95672 0.99575 0.95670 0.16066 0.18340 0.20175 1.17444 0.81395 0.77574 0.30510 0.82946 0.89388 0.81056 -0.07521 0.04975 0.17250 1.17433 0.81392 0.75927 0.39798 0.93044 0.78284 0.87434 -0.11302 -0.05153 0.20044 1.17444 0.81403 0.77367 0.32526 0.75334 0.84078 0.94008 -0.07236 0.18515 -0.08132 1.17433 0.81411 0.75143 0.52467 0.94928 0.88897 0.79689 0.14794 0.02745 0.25128 1.17440 0.81403 0.75827 0.56048 0.93743 0.92610 0.74632 0.14172 0.05433 0.20754 1.17435 0.81410 0.75245 0.52373 0.92673 0.79813 0.90300 0.09557 0.23444 0.11869 1.17437 0.81409 0.75387 0.55300 0.90671 0.79137 0.92384 0.03103 0.22778 0.18825 1.17444 0.81411 0.75952 0.53972 0.90531 0.94681 0.74248 -0.02787 0.13901 0.21958 1.17438 0.81417 0.75352 0.53776 0.92422 0.91590 0.77528 0.06546 0.02886 0.23767 1.17440 0.81409 0.75614 0.52340 0.89979 0.78473 0.92681 -0.07398 0.21630 0.12884 1.17440 0.81411 0.75737 0.51739 0.92669 0.77885 0.90579 0.02955 0.19453 0.04479 1.17452 0.81404 0.74740 0.67180 0.76763 0.83142 0.92630 -0.01022 0.24645 0.06674 0.51076 0.21106 0.50659 0.20888 0.51112 0.21571 0.50890 0.21704 0.51396 0.24533 0.51348 0.24185 0.51134 0.23272 0.51124 0.23107 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 Br O O O N C C C C C C C C C C C C H H H H H H H H 0.024453 -0.263141 -0.211732 -0.174158 0.010769 0.249821 0.230994 0.346913 -0.326331 -0.320618 -0.341191 -0.364324 -0.213096 -0.227241 -0.150513 -0.143480 -0.236075 0.278182 0.284526 0.273176 0.274057 0.240703 0.244669 0.255940 0.257694 0.00000 -2.17971168e-01 2.15389987e+00 2.25747264e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5540 5.4747 0.5738 5.5325 -111.6300 -112.3552 -102.9006 15.6946 3.5841 2.0093 -2.6681 -3.3933 6.0614 15.6946 3.5841 2.0093 210.9174 27.7619 -11.9852 46.3598 37.5295 -16.3663 31.5323 -10.1326 4.3633 -3.0852 -7042.9010 -1118.3303 -410.1656 355.3763 155.2703 289.4156 -114.0887 111.3474 -97.1726 -1444.3498 -1213.4252 -277.6380 29.6897 53.0777 50.0282 0 -754.8374233 7.234E-9 1.871E-5 -1.9836346,-2.5228326,4.5064672,11.6685561,2.6647034,1.4938937 C01 [X(C12H8Br1N1O3)] -0.2179712 2.1538999 0.2257473 @ -0.000001079 0.000005385 -0.000005322 -0.000024066 0.000050089 -0.000072552 0.000021138 -0.000017772 0.000013144 -0.000032042 -0.000022619 -0.000010132 0.000020732 0.000017107 0.000009001 0.000029123 -0.000021808 0.000040222 -0.000021702 -0.000027632 0.000001649 0.000005769 -0.000019929 0.000046418 0.000015697 0.000003586 -0.000010544 -0.000013810 0.000054126 0.000011928 -0.000002291 0.000011590 0.000001141 0.000000721 -0.000012988 -0.000011169 -0.000025874 0.000018152 -0.000003414 0.000025484 -0.000034697 0.000002368 0.000003290 0.000002730 -0.000011710 0.000010761 0.000002732 -0.000001975 -0.000012659 0.000003300 0.000006968 -0.000002903 -0.000005475 -0.000004670 0.000002998 -0.000009735 0.000000876 -0.000004158 0.000002211 0.000000235 -0.000000212 0.000000464 0.000000513 0.000004574 -0.000002178 -0.000000289 0.000001831 -0.000003129 0.000001411 -0.000001199 0.000004473 -0.000000279 -0.000000124 0.000002015 -0.000003818 286.03729999999985 AuxInfo=1/0/N:14,13,10,9,15,16,11,12,17,8,7,6,1,5,3,4,2/E:(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:25BrOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3s4;s2;s5s6;s2;s6;s7;s8;s8;s9;s10s13;s11;s12;s1s15s16;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000254261 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H8BrNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.03729999999985 0 1 AuxInfo=1/0/N:14,13,10,9,15,16,11,12,17,8,7,6,1,5,3,4,2/E:(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:25BrOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3s4;s2;s5s6;s2;s6;s7;s8;s8;s9;s10s13;s11;s12;s1s15s16;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28710.inp" -scrdir="/scratch/" chk=000254261-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000254261 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 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 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 (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| 0.000119 0.000031 0.075423 0.029862 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.549440e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1063.8300184829 187 435 187 59 59 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 25 25 25 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 0 286.03729999999985 AuxInfo=1/0/N:14,13,10,9,15,16,11,12,17,8,7,6,1,5,3,4,2/E:(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:25BrOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3s4;s2;s5s6;s2;s6;s7;s8;s8;s9;s10s13;s11;s12;s1s15s16;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.173315 0.000000 9.987652 4.116724 0.000000 8.546996 2.684743 2.281557 0.000000 8.925756 2.897184 1.296714 1.287129 0.000000 7.071639 1.398299 3.644555 2.930870 2.548195 0.000000 8.386465 2.431539 2.367678 2.388423 1.480471 1.425353 0.000000 4.754707 1.423729 5.417519 3.989324 4.258263 2.455831 3.713730 0.000000 6.980830 2.469363 4.784560 4.320541 3.824439 1.418058 2.444656 2.940830 0.000000 9.424599 3.730978 2.764215 3.591793 2.466921 2.466833 1.414591 4.896458 2.823991 0.000000 4.246416 2.483594 5.939234 4.935421 4.951546 3.063853 4.272803 1.412894 3.198887 5.265059 0.000000 4.245849 2.403999 6.419626 4.628196 5.195135 3.590690 4.813788 1.409364 4.025550 6.043126 2.460877 0.000000 8.202258 3.747040 4.985651 5.072927 4.293419 2.453442 2.814533 4.335541 1.408011 2.436648 4.442168 5.428819 0.000000 9.351067 4.246623 4.155984 4.788881 3.771064 2.849027 2.445858 5.152660 2.453587 1.405697 5.343117 6.304375 1.416260 0.000000 2.923172 3.756532 7.308940 6.209455 6.326601 4.435669 5.681442 2.436670 4.400234 6.649063 1.412099 2.835911 5.599632 6.622760 0.000000 2.923784 3.705628 7.704380 5.967989 6.519250 4.816411 6.099871 2.436631 5.036035 7.282170 2.839181 1.412245 6.413268 7.422206 2.461500 0.000000 1.961396 4.212474 8.075555 6.632041 6.985274 5.137814 6.444696 2.793326 5.171320 7.523824 2.437174 2.435075 6.467925 7.541495 1.411401 1.410937 0.000000 6.125280 2.713319 5.753038 5.019351 4.714711 2.173172 3.435966 2.647785 1.093831 3.917815 2.786908 3.554123 2.175219 3.444911 3.748364 4.352576 4.414009 0.000000 10.406072 4.586528 2.412747 3.833207 2.621399 3.441830 2.156182 5.828465 3.916781 1.093353 6.209352 6.957487 3.441341 2.187974 7.606520 8.229735 8.494782 5.010583 0.000000 5.099529 2.745820 5.494474 4.921417 4.670625 2.896787 3.905311 2.185355 2.966148 4.722797 1.094298 3.452286 3.990198 4.767267 2.176590 3.933253 3.430959 2.806620 5.623769 0.000000 5.111944 2.594467 6.357510 4.340797 5.094863 3.796033 4.869271 2.166599 4.377995 6.129195 3.442463 1.093343 5.734948 6.497594 3.928927 2.188181 3.436070 4.040834 6.979269 4.343213 0.000000 8.384153 4.629994 6.055096 6.145820 5.388206 3.439240 3.909428 4.997304 2.164944 3.431075 4.957633 6.008609 1.095021 2.182368 5.938089 6.843191 6.794567 2.493979 4.354635 4.526732 6.372606 0.000000 10.301920 5.340317 4.808792 5.723105 4.637255 3.942797 3.437055 6.224180 3.445255 2.170925 6.342218 7.373098 2.185274 1.093772 7.580588 8.464155 8.537519 4.349631 2.528517 5.705471 7.563035 2.521708 0.000000 3.026129 4.651997 7.901850 7.032619 7.026240 5.161423 6.335602 3.430641 4.996387 7.180427 2.176312 3.929335 6.041523 7.061522 1.093497 3.451173 2.181460 4.356874 8.116970 2.507161 5.022296 6.275373 7.943843 0.000000 3.028079 4.578678 8.541081 6.653560 7.331373 5.731624 6.988831 3.430020 5.961311 8.193232 3.932408 2.177374 7.330426 8.347238 3.451369 1.093254 2.181315 5.253380 9.127751 5.026419 2.527396 7.731387 9.387213 4.353369 0.000000 C12H8BrNO3 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 0 286.03729999999985 AuxInfo=1/0/N:14,13,10,9,15,16,11,12,17,8,7,6,1,5,3,4,2/E:(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:25BrOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3s4;s2;s5s6;s2;s6;s7;s8;s8;s9;s10s13;s11;s12;s1s15s16;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.9563422 0.1297580 0.1197617 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= 6903 NPrTT= 35611 LenC2= 6273 LenP2D= 21052. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 187 RedAO= T EigKep= 6.10D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 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= 184 184 184 184 184 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -754.463866349789 -754.588318293964 -0.124451944176 -754.774518509264 -0.186200215300 -754.165025814334 0.609492694930 -754.768701732446 -0.603675918112 -754.680992955335 0.087708777111 -754.836901306822 -0.155908351487 -754.837262649792 -0.000361342970 -754.837413512075 -0.000150862283 -754.837425981281 -0.000012469206 -754.837426622798 -0.000000641517 -754.837426843713 -0.000000220915 -754.837426861059 -0.000000017346 -754.837426863481 -0.000000002422 -754.837426863583 -0.000000000102 -754.837426863644 -0.000000000061 -754.837426863631 0.000000000013 -754.837426864 17 7.424912986235e+02 -3.883516123953e+03 1.322357379983e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=157950128. IVT= 126055 IEndB= 126055 NGot= 402653184 MDV= 248025299 LenX= 248025299 LenY= 247989889 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= 17578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652743 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=157831817. 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= 17578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 76 vectors produced by pass 0 Test12= 9.68D-15 1.28D-09 XBig12= 6.47D+02 1.16D+01. AX will form 76 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.68D-15 1.28D-09 XBig12= 6.07D+02 1.05D+01. 75 vectors produced by pass 2 Test12= 9.68D-15 1.28D-09 XBig12= 1.90D+00 2.35D-01. 75 vectors produced by pass 3 Test12= 9.68D-15 1.28D-09 XBig12= 3.55D-03 4.95D-03. 67 vectors produced by pass 4 Test12= 9.68D-15 1.28D-09 XBig12= 8.43D-07 9.78D-05. 16 vectors produced by pass 5 Test12= 9.68D-15 1.28D-09 XBig12= 5.50D-11 7.48D-07. 3 vectors produced by pass 6 Test12= 9.68D-15 1.28D-09 XBig12= 6.18D-15 7.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 387 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.493 -4.467 147.512 15.351 -11.450 97.845 490.793 -9.740 314.189 68.899 -47.623 208.183 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1370.800S 2018-02-14T12:11:01.000+01:00 -18.83471 -18.79928 -18.79671 -14.21105 -10.01547 -9.99718 -9.98525 -9.98026 -9.94684 -9.94598 -9.94383 -9.94329 -9.94232 -9.94230 -9.93832 -9.93823 -1.10784 -1.02012 -0.95114 -0.82864 -0.81684 -0.76664 -0.74979 -0.72144 -0.71293 -0.68617 -0.64944 -0.60643 -0.59068 -0.56551 -0.55069 -0.52657 -0.48872 -0.47515 -0.46383 -0.45838 -0.45107 -0.44615 -0.43094 -0.42688 -0.42299 -0.41180 -0.38697 -0.38352 -0.36819 -0.35496 -0.35328 -0.34830 -0.33456 -0.32305 -0.28650 -0.27090 -0.26666 -0.26453 -0.26058 -0.25217 -0.24632 -0.23312 -0.21968 -0.13479 -0.07717 -0.07016 -0.06114 -0.05891 -0.05503 0.02293 0.03605 0.04251 0.04953 0.06168 0.06318 0.07545 0.09545 0.10411 0.10966 0.11923 0.12668 0.13281 0.13449 0.14774 0.15657 0.16051 0.18464 0.19032 0.19575 0.20989 0.21645 0.22524 0.23846 0.24234 0.25632 0.27557 0.28034 0.28801 0.29429 0.30531 0.31211 0.31954 0.32599 0.33281 0.33887 0.34260 0.34414 0.35244 0.35351 0.36281 0.36410 0.37003 0.37474 0.38359 0.38678 0.39643 0.39917 0.40310 0.40850 0.42435 0.43303 0.43931 0.44785 0.45541 0.48491 0.48887 0.50407 0.51555 0.52595 0.54647 0.55225 0.57458 0.58371 0.58756 0.60063 0.60330 0.61383 0.63430 0.63816 0.65706 0.66944 0.69573 0.72601 0.73061 0.74308 0.76566 0.77713 0.81154 0.85978 0.88106 0.89118 0.90212 0.92523 0.93178 0.94292 0.95176 0.96144 0.98475 1.01491 1.04072 1.09297 1.11219 1.15549 1.15972 1.19087 1.23667 1.26105 1.30657 1.35394 1.42353 1.44006 1.56523 1.71400 1.79291 7.41790 22.22354 22.26978 22.47303 22.50184 22.53994 22.54738 22.59044 22.62258 22.62821 22.66312 22.73419 22.73895 31.33526 41.45282 41.53836 41.55444 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 Br O O O N C C C C C C C C C C C C H H H H H H H H 0.024463 -0.263169 -0.211725 -0.174160 0.010740 0.249724 0.231171 0.346985 -0.326352 -0.320675 -0.341258 -0.364305 -0.213115 -0.227238 -0.150458 -0.143452 -0.236153 0.278182 0.284550 0.273220 0.274041 0.240699 0.244665 0.255915 0.257703 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 Br O O O N C C C C C C C C C C C C 0.024463 -0.263169 -0.211725 -0.174160 0.010740 0.249724 0.231171 0.346985 -0.048170 -0.036125 -0.068039 -0.090264 0.027585 0.017427 0.105457 0.114251 -0.236153 0.00000 3.88055846e-01 2.10584434e+00 3.90212961e-01 2.72492749e+02 -4.46670857e+00 1.47511863e+02 1.53513787e+01 -1.14497407e+01 9.78453691e+01 -1.8286 -0.0005 -0.0004 0.0005 2.9236 4.0931 20.9723 35.0532 42.5066 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.9398 35.0340 42.5055 52.0280 108.0192 133.6109 151.5007 193.8263 240.8600 263.3913 294.4792 348.8640 359.5588 392.5552 411.0062 420.1028 488.2699 501.3323 536.2233 581.6796 616.0178 629.4659 646.1019 668.9410 700.5103 727.1467 747.6075 773.3501 784.0417 817.8248 832.8649 858.5401 872.7592 948.2669 961.5578 965.2736 989.4826 992.6239 1037.8910 1055.3267 1065.6089 1103.4349 1140.9723 1156.0745 1173.6366 1183.6642 1206.7100 1232.3049 1265.3780 1285.7366 1362.5924 1366.8880 1387.7294 1393.1552 1437.7061 1458.4436 1467.0458 1580.1026 1581.9592 1594.3936 1606.7839 3145.8950 3155.1349 3163.0455 3165.7706 3172.6114 3175.6009 3184.3850 3186.6307 8.5060 5.2073 11.8819 6.4781 7.9458 5.0956 11.5167 7.5387 6.2182 9.6511 6.2485 8.1037 8.1025 6.5120 2.9721 3.9694 3.2432 4.0123 5.8780 6.9038 6.5291 6.4183 7.7816 5.4932 4.0706 4.2675 5.8141 1.4264 6.8887 1.2720 1.5367 4.0330 1.6185 1.3291 1.3619 1.3574 1.3318 4.7766 2.5522 2.5286 3.6168 1.3238 1.8856 1.8651 1.0997 1.4403 7.2888 4.3467 1.5747 1.2481 6.7143 7.8236 7.7657 3.5620 2.6086 2.3156 2.4817 7.2790 6.7317 7.1157 6.8585 1.0869 1.0890 1.0903 1.0891 1.0954 1.0970 1.0979 1.0990 0.0022 0.0038 0.0126 0.0103 0.0546 0.0536 0.1557 0.1669 0.2125 0.3945 0.3193 0.5811 0.6172 0.5912 0.2958 0.4128 0.4556 0.5941 0.9958 1.3763 1.4598 1.4984 1.9139 1.4483 1.1769 1.3294 1.9146 0.5026 2.4950 0.5013 0.6280 1.7515 0.7264 0.7042 0.7419 0.7452 0.7683 2.7729 1.6198 1.6592 2.4197 0.9496 1.4463 1.4687 0.8925 1.1889 6.2534 3.8891 1.4856 1.2156 7.3448 8.6124 8.8114 4.0733 3.1768 2.9020 3.1469 10.7076 9.9257 10.6576 10.4326 6.3375 6.3875 6.4271 6.4311 6.4960 6.5177 6.5593 6.5752 1.9375 0.4707 0.4474 0.4915 1.7914 0.6381 0.1807 0.4947 0.4211 3.7619 0.9375 4.7612 1.7429 2.7796 0.6236 3.0317 29.9482 9.6922 1.6366 6.8151 6.1599 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