Gaussian 09 GINC-KIMIK2019 CBGUSER 000248024 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 220.0023999999999 0 1 AuxInfo=1/0/N:12,11,9,8,7,10,5,6,1,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2/rA:21BrONN2C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2;;s3s5;s4s5;s5;s6;s1s8;s9s10;s7;s8;s9;s11;s12;s12;s12;s3;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17126.inp" -scrdir="/scratch/" chk=000248024.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 000248024 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 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 3 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 3 4 5 5 5 6 7 8 8 9 9 10 11 12 12 12 10 4 21 6 19 20 7 6 7 8 9 12 10 13 11 14 11 15 16 17 18 1.9073 1.3945 1.014 1.4071 1.01 1.0125 1.305 1.4197 1.4863 1.4003 1.4168 1.4942 1.3942 1.093 1.3899 1.088 1.4001 1.0922 1.0994 1.1016 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 6 19 2 6 6 7 3 3 5 4 4 5 5 5 10 6 6 11 1 1 8 9 9 10 7 7 7 16 16 17 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 21 19 20 20 7 7 8 8 5 9 9 5 12 12 10 13 13 11 14 14 8 11 11 10 15 15 16 17 18 17 18 18 102.3253 116.7267 117.1661 112.404 113.7889 121.7632 119.7301 118.5021 121.1953 119.3067 119.3348 116.5541 126.8839 116.562 119.7754 119.586 120.6377 120.3877 119.8909 119.7193 119.4078 119.3567 121.2354 119.5343 119.9547 120.5107 111.5205 112.0208 110.9503 107.4198 107.0738 107.6156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 19 19 20 20 2 2 7 7 8 8 6 6 8 8 6 6 7 7 3 3 5 5 4 4 4 5 5 5 5 5 13 13 6 6 14 14 1 1 8 8 2 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 4 6 6 6 6 7 7 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 11 11 11 11 11 11 11 11 7 5 9 5 9 5 12 3 9 3 9 4 12 4 12 10 13 10 13 11 14 11 14 16 17 18 16 17 18 1 11 1 11 10 15 10 15 9 15 9 15 176.1951 161.7901 -22.8848 24.2256 -160.4493 179.7877 -0.1455 -3.5331 -178.8569 175.6777 0.3539 -72.4143 107.526 108.3656 -71.6942 -0.4801 179.1678 178.7563 -1.5957 -175.3441 4.1237 0.069 179.5367 -119.9455 0.493 120.7848 60.1213 -179.4402 -59.1484 -179.8951 0.1875 0.4607 -179.4567 -0.3619 179.8175 -179.8305 0.3489 -179.6806 0.1391 0.2369 -179.9434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 126 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 21 21 21 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= 4005 NPrTT= 20164 LenC2= 3852 LenP2D= 13590. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 139 RedAO= T EigKep= 5.72D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00778 0.01016 0.01413 0.01640 0.01749 0.01892 0.02034 0.02069 0.02107 0.02122 0.02140 0.02160 0.02206 0.04024 0.05474 0.07133 0.07300 0.13788 0.15551 0.15974 0.15996 0.16021 0.16058 0.16174 0.16441 0.16820 0.19011 0.21450 0.23028 0.24010 0.24849 0.24981 0.25106 0.25829 0.30361 0.33268 0.33569 0.33650 0.33852 0.34410 0.34584 0.35113 0.36107 0.38536 0.41152 0.42758 0.43721 0.44767 0.44879 0.45802 0.46049 0.48429 0.49966 0.52421 0.67760 0.79269 RFO step: Lambda=-5.98797755D-08. 1 2 0.00053646 0.00000039 0.00000051 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.72073 2.76944 1.87302 2.60953 1.92168 1.95012 2.52004 2.73837 2.79759 2.69605 2.70111 2.86710 2.64510 2.06365 2.65073 2.07203 2.67135 2.06690 2.08787 2.07541 2.08806 1.78431 2.10077 2.04234 2.14007 1.95800 2.15306 2.06143 2.06870 2.11721 2.09137 2.07461 2.04955 2.13800 2.09563 2.11726 2.08699 2.07893 2.12700 2.07396 2.08223 2.08537 2.08486 2.11296 2.07311 2.10177 2.10830 1.93149 1.92896 1.93154 1.89544 1.88038 1.89472 -3.14078 3.13792 -0.00376 0.00021 -3.14147 -3.14132 -0.00002 -0.00219 3.13949 3.14009 -0.00142 0.00383 -3.13747 -3.13845 0.00343 0.00114 -3.14006 -3.13980 0.00219 -3.14072 0.00070 0.00078 -3.14098 -2.10716 -0.00676 2.09278 1.03413 3.13453 -1.04912 -3.14124 -0.00018 -0.00005 3.14102 0.00018 3.14141 -3.14123 -0.00001 3.14057 -0.00066 -0.00050 3.14146 0.00001 -0.00007 -0.00005 -0.00009 -0.00001 -0.00006 0.00006 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 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 -0.00001 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 -0.00001 -0.00006 -0.00008 -0.00014 -0.00007 -0.00014 0.00001 -0.00005 0.00002 0.00007 0.00007 -0.00005 -0.00007 0.00002 -0.00002 -0.00002 0.00007 0.00002 0.00001 -0.00001 0.00002 0.00006 0.00011 0.00002 -0.00013 -0.00011 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00003 -0.00014 0.00008 0.00006 -0.00001 -0.00005 0.00006 -0.00005 -0.00002 0.00007 0.00007 -0.00007 0.00000 0.00003 0.00013 -0.00016 -0.00009 -0.00004 -0.00005 0.00011 0.00008 -0.00001 -0.00071 0.00137 0.00155 -0.00086 -0.00068 -0.00023 -0.00026 0.00040 0.00022 0.00025 0.00007 0.00045 0.00048 0.00060 0.00063 -0.00012 -0.00001 -0.00026 -0.00015 -0.00016 -0.00025 0.00002 -0.00007 -0.00101 -0.00095 -0.00102 -0.00104 -0.00098 -0.00105 -0.00006 0.00009 -0.00017 -0.00003 -0.00005 -0.00006 0.00004 0.00003 0.00015 0.00015 0.00000 0.00001 0.00002 -0.00014 -0.00004 -0.00003 0.00004 -0.00002 0.00007 0.00000 0.00007 0.00000 0.00001 0.00007 -0.00001 0.00000 -0.00005 0.00003 0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00005 0.00002 -0.00003 0.00001 0.00019 0.00005 0.00001 -0.00006 0.00006 -0.00005 0.00000 0.00000 0.00003 -0.00003 -0.00004 -0.00003 0.00007 0.00002 -0.00001 -0.00001 0.00001 -0.00006 0.00005 -0.00004 0.00004 0.00001 -0.00004 0.00001 -0.00002 0.00006 -0.00006 0.00006 -0.00009 0.00040 0.00049 -0.00003 0.00006 -0.00007 0.00006 0.00032 0.00023 0.00019 0.00010 -0.00057 -0.00069 -0.00045 -0.00057 0.00001 -0.00005 -0.00011 -0.00017 -0.00019 -0.00005 -0.00010 0.00004 -0.00047 -0.00042 -0.00035 -0.00034 -0.00029 -0.00022 -0.00003 -0.00013 0.00003 -0.00007 -0.00002 0.00009 -0.00016 -0.00005 0.00003 -0.00008 0.00013 0.00002 0.00001 -0.00020 -0.00012 -0.00017 -0.00002 -0.00016 0.00008 -0.00005 0.00010 0.00006 0.00009 0.00003 -0.00008 0.00002 -0.00008 0.00001 0.00010 0.00002 0.00000 -0.00003 0.00003 0.00011 0.00014 -0.00001 -0.00012 0.00008 0.00005 0.00001 -0.00006 0.00007 -0.00009 0.00003 -0.00014 0.00011 0.00003 -0.00004 -0.00008 0.00013 -0.00003 -0.00003 0.00006 0.00008 -0.00013 0.00005 -0.00001 0.00017 -0.00015 -0.00013 -0.00003 -0.00007 0.00017 0.00002 0.00005 -0.00080 0.00177 0.00204 -0.00089 -0.00062 -0.00030 -0.00020 0.00071 0.00045 0.00044 0.00017 -0.00012 -0.00021 0.00016 0.00006 -0.00011 -0.00006 -0.00037 -0.00032 -0.00035 -0.00030 -0.00008 -0.00003 -0.00147 -0.00137 -0.00137 -0.00138 -0.00127 -0.00127 -0.00009 -0.00004 -0.00014 -0.00010 -0.00007 0.00004 -0.00012 -0.00002 0.00018 0.00007 0.00014 0.00003 3.72074 2.76924 1.87290 2.60935 1.92165 1.94996 2.52012 2.73832 2.79769 2.69611 2.70119 2.86712 2.64503 2.06367 2.65065 2.07204 2.67145 2.06692 2.08787 2.07538 2.08809 1.78442 2.10091 2.04233 2.13995 1.95807 2.15311 2.06144 2.06864 2.11727 2.09127 2.07464 2.04941 2.13811 2.09566 2.11722 2.08691 2.07906 2.12697 2.07393 2.08229 2.08545 2.08473 2.11301 2.07310 2.10194 2.10815 1.93136 1.92893 1.93148 1.89562 1.88039 1.89477 -3.14158 3.13969 -0.00172 -0.00067 3.14110 3.14157 -0.00023 -0.00148 3.13993 3.14053 -0.00124 0.00372 -3.13768 -3.13829 0.00349 0.00103 -3.14011 -3.14017 0.00187 -3.14107 0.00040 0.00070 -3.14101 -2.10864 -0.00812 2.09141 1.03275 3.13327 -1.05039 -3.14133 -0.00022 -0.00019 3.14092 0.00011 3.14145 -3.14136 -0.00002 3.14075 -0.00059 -0.00037 3.14149 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000019 0.002036 0.000536 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.683644e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 3 3 3 4 5 5 5 6 7 8 8 9 9 10 11 12 12 12 10 4 21 6 19 20 7 6 7 8 9 12 10 13 11 14 11 15 16 17 18 1.9689 1.4655 0.9912 1.3809 1.0169 1.032 1.3335 1.4491 1.4804 1.4267 1.4294 1.5172 1.3997 1.092 1.4027 1.0965 1.4136 1.0938 1.1049 1.0983 1.105 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 6 6 19 2 6 6 7 3 3 5 4 4 5 5 5 10 6 6 11 1 1 8 9 9 10 7 7 7 16 16 17 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 21 19 20 20 7 7 8 8 5 9 9 5 12 12 10 13 13 11 14 14 8 11 11 10 15 15 16 17 18 17 18 18 102.2334 120.3652 117.0175 122.6169 112.1849 123.3612 118.1111 118.5277 121.3071 119.8264 118.8664 117.4304 122.4987 120.0709 121.3103 119.5757 119.1141 121.8679 118.8292 119.3028 119.4829 119.4534 121.0637 118.7805 120.4226 120.7969 110.6663 110.5212 110.6693 108.6009 107.7376 108.5595 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 19 19 20 20 2 2 7 7 8 8 6 6 8 8 6 6 7 7 3 3 5 5 4 4 4 5 5 5 5 5 13 13 6 6 14 14 1 1 8 2 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 4 6 6 6 6 7 7 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 11 11 11 11 11 11 11 7 5 9 5 9 5 12 3 9 3 9 4 12 4 12 10 13 10 13 11 14 11 14 16 17 18 16 17 18 1 11 1 11 10 15 10 15 9 15 9 -179.9537 179.7897 -0.2152 0.0122 180.0073 180.0156 -0.0012 -0.1254 179.8795 179.9139 -0.0812 0.2196 -179.764 -179.8198 0.1966 0.0652 -179.9119 -179.8974 0.1254 -179.9502 0.0399 0.045 -179.9649 -120.7316 -0.3872 119.9073 59.2511 179.5955 -60.1099 -179.9801 -0.0101 -0.0028 179.9672 0.0106 179.9896 -179.9795 -0.0005 179.9412 -0.0378 -0.0288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.0023999999999 AuxInfo=1/0/N:12,11,9,8,7,10,5,6,1,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2/rA:21BrONN2C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2;;s3s5;s4s5;s5;s6;s1s8;s9s10;s7;s8;s9;s11;s12;s12;s12;s3;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.298330 0.000000 6.108513 4.303622 0.000000 6.129116 1.394488 3.254988 0.000000 4.175371 3.633030 2.462722 2.376125 0.000000 4.704043 4.424542 1.407125 3.146992 1.419703 0.000000 5.333344 2.261768 2.932512 1.304965 1.486253 2.538897 0.000000 2.862306 4.544328 3.732095 3.358229 1.400263 2.438855 2.481107 0.000000 4.167538 5.783425 2.437027 4.453917 2.448230 1.416823 3.825099 2.808310 0.000000 1.907258 5.853291 4.201578 4.583676 2.417338 2.796790 3.765793 1.394204 2.410552 0.000000 2.866422 6.385412 3.710015 5.038886 2.815691 2.435451 4.301395 2.434901 1.389884 1.400144 0.000000 5.837393 2.765443 3.841234 2.505216 2.535273 3.554566 1.494184 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.21172 0.79035 1.17429 1.14288 1.35860 0.36697 0.34084 0.55552 0.02226 0.01781 0.02248 1.13246 0.85928 0.95970 0.93507 0.95633 1.31566 1.12726 0.24768 0.52036 0.36220 1.15914 0.83122 0.82370 0.78018 0.97291 0.96580 1.19280 0.18615 0.18409 0.53903 1.16010 0.82989 0.92207 0.78329 0.77329 0.89257 1.14017 -0.01780 0.28197 0.28633 1.17424 0.81394 0.74999 0.38343 0.89625 0.90740 0.83559 -0.10053 -0.18646 0.21360 1.17441 0.81392 0.76545 0.36639 0.89926 0.87871 0.78765 -0.03945 -0.07076 0.19642 1.17437 0.81394 0.76570 0.39930 0.89821 0.79480 0.88065 -0.00426 0.22570 0.05951 1.17435 0.81394 0.75313 0.53169 0.90833 0.94604 0.77858 -0.01343 0.20207 0.22623 1.17430 0.81410 0.74805 0.51457 0.90238 0.93427 0.81004 0.03677 0.18174 0.26440 1.17440 0.81403 0.74080 0.65913 0.86689 0.85146 0.86004 0.00892 -0.00081 0.27862 1.17437 0.81407 0.75609 0.50468 0.95253 0.90316 0.77083 0.15172 -0.07478 0.21472 1.17415 0.81431 0.72521 0.70806 0.95192 0.92524 0.87567 0.23159 0.21650 0.16533 0.51383 0.22962 0.51766 0.25032 0.51420 0.23973 0.50808 0.24302 0.50560 0.22682 0.50614 0.24066 0.50445 0.20631 0.49836 0.18956 0.47238 0.14886 2.5331 -2.5470 0.6579 3.6520 -76.4877 -71.6541 -80.0680 4.2059 3.3828 -4.1992 -0.4177 4.4158 -3.9981 4.2059 3.3828 -4.1992 112.2402 -75.3684 18.9008 29.2667 -33.4793 34.8506 48.2568 -11.2358 16.9841 0.6328 -2496.5953 -904.2059 -268.6426 246.4379 113.6825 204.0021 5.1621 6.9825 56.4214 -592.4827 -433.6406 -224.3584 24.6802 3.0076 83.4759 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.0023999999999 AuxInfo=1/0/N:12,11,9,8,7,10,5,6,1,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2/rA:21BrONN2C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2;;s3s5;s4s5;s5;s6;s1s8;s9s10;s7;s8;s9;s11;s12;s12;s12;s3;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.716535 0.000000 6.187534 4.015428 0.000000 6.616194 1.465526 2.630362 0.000000 4.274915 3.705890 2.467044 2.406018 0.000000 4.806983 4.353975 1.380902 2.891746 1.449080 0.000000 5.407668 2.324226 2.981279 1.333546 1.480422 2.578933 0.000000 2.923812 4.821177 3.742204 3.694073 1.426689 2.466477 2.498901 0.000000 4.244100 5.776182 2.431752 4.317434 2.478467 1.429363 3.861730 2.811373 0.000000 1.968926 6.112209 4.218632 4.868169 2.463783 2.838063 3.797207 1.399728 2.423892 0.000000 2.934652 6.531537 3.724197 5.136953 2.870565 2.475433 4.349699 2.449393 1.402706 1.413620 0.000000 5.496676 2.703197 4.495542 2.500873 2.597012 3.948866 1.517203 2.922623 5.072280 4.320099 5.238750 0.000000 2.997994 4.880467 4.640148 4.019204 2.183105 3.460905 2.695655 1.092034 3.903195 2.153883 3.430037 2.500365 0.000000 5.096790 6.450910 2.655541 4.988638 3.469042 2.181007 4.752677 3.907842 1.096470 3.418019 2.162251 6.060095 4.999636 0.000000 3.042125 7.617251 4.602318 6.211080 3.964319 3.464621 5.443290 3.441070 2.172017 2.185834 1.093755 6.297767 4.331182 2.493230 0.000000 5.156936 3.472899 4.967691 3.225730 2.893542 4.272363 2.169287 2.882803 5.244239 4.196927 5.233192 1.104852 2.283766 6.267293 6.241666 0.000000 6.583122 2.192595 5.034018 2.620464 3.510774 4.739152 2.162480 4.006925 5.976735 5.406477 6.268073 1.098259 3.585194 6.905718 7.341189 1.789124 0.000000 5.167745 3.464387 4.971114 3.221359 2.899550 4.278804 2.169401 2.891775 5.253511 4.207864 5.244291 1.104952 2.290742 6.276441 6.253516 1.784790 1.788742 0.000000 6.742699 4.882059 1.016909 3.568168 3.389231 2.088234 3.998179 4.552979 2.630998 4.799383 4.028886 5.512218 5.520465 2.414735 4.731754 5.962566 6.037477 5.967611 0.000000 6.736232 3.084931 1.031960 1.820591 2.622108 2.065554 2.573523 4.034230 3.349565 4.791260 4.536737 4.056633 4.761070 3.680373 5.490943 4.637271 4.397997 4.637703 1.797317 0.000000 8.498073 0.991157 4.084259 1.935392 4.337830 4.714479 3.098989 5.576971 6.139521 6.795503 7.051926 3.679530 5.752152 6.676080 8.114894 4.425887 3.170147 4.416791 4.810918 3.066387 0.000000 1.3459970 0.3145197 0.2553600 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= 137 137 137 137 137 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4005 NPrTT= 20164 LenC2= 3842 LenP2D= 13531. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 139 RedAO= T EigKep= 5.05D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 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= 137 137 137 137 137 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -507.461817904167 -507.512950747906 -0.051132843739 -507.634045162110 -0.121094414204 -507.640601178225 -0.006556016115 -507.656786740976 -0.016185562751 -507.658207996342 -0.001421255366 -507.658297121993 -0.000089125651 -507.658305330905 -0.000008208911 -507.658306321317 -0.000000990412 -507.658306447494 -0.000000126176 -507.658306470068 -0.000000022574 -507.658306471378 -0.000000001310 -507.658306471475 -0.000000000096 -507.658306471504 -0.000000000029 -507.658306471509 -0.000000000005 -507.658306472 15 4.968305930132e+02 -2.457207884536e+03 8.134730796606e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=48791468. IVT= 78223 IEndB= 78223 NGot= 939524096 MDV= 892104559 LenX= 892104559 LenY= 892084797 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= 9730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 9.96612243e-01 -1.00207228e+00 2.58830549e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.015391918 0.016533885 -0.000999031 0.045075305 0.008840275 0.014070836 -0.000520617 0.006399368 0.005578925 -0.031906043 -0.013269637 0.017075015 0.003113920 -0.002944100 0.005074346 0.004972038 -0.011086946 -0.002970392 -0.005823866 -0.000821378 -0.008799042 0.001279673 0.005967230 -0.002013289 0.006025293 -0.003849605 -0.000096916 0.001371523 -0.003337626 0.000112539 -0.011824692 -0.000016259 0.001416076 0.014212155 0.004843443 -0.007965673 -0.000092106 0.000983901 0.000110228 -0.001308284 -0.005186070 0.000320351 -0.001374344 0.000285953 0.000105911 -0.004340644 0.002442038 -0.000615467 0.000880474 0.000120579 0.001132156 -0.002821852 -0.002708877 -0.001293683 -0.005738550 -0.009685119 -0.000270036 0.008349123 0.004863744 -0.001142918 -0.004136587 0.001625200 -0.018829937 0.045075305 0.009675424 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -507.681258028027 -507.681264463007 -0.000006434980 -507.681264432961 0.000000030046 -507.681264480256 -0.000000047296 -507.681264490103 -0.000000009846 -507.681264491165 -0.000000001062 -507.681264491193 -0.000000000028 -507.681264491201 -0.000000000008 -507.681264491 8 4.963805910247e+02 -2.448146265886e+03 8.092223403424e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=48791468. IVT= 78223 IEndB= 78223 NGot= 939524096 MDV= 892104559 LenX= 892104559 LenY= 892084797 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= 9730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.00216 -0.13080 0.13895 -0.05164 0.07065 -0.03575 0.00216 -0.16294 -0.10278 0.23583 -0.86340 0.01758 1.78066 0.22313 -0.53069 -0.43065 -0.03204 0.06091 -0.01648 -0.01763 0.05990 0.00100 -0.10736 -0.06180 0.06192 -0.20823 -0.10926 -0.02858 0.01032 -0.05757 0.25190 -0.00274 -0.00013 -0.03087 -0.01545 -0.00312 0.00725 -0.00160 0.00038 -0.01023 -0.00744 -0.00917 0.00977 -0.01116 -0.04492 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.21321 0.78487 1.16653 1.18791 1.30634 0.37676 0.40259 0.51560 0.02295 0.01991 0.02238 1.13252 0.85923 0.96439 0.93538 0.90436 1.17298 1.29977 0.23371 0.41413 0.51250 1.15908 0.83129 0.81749 0.77243 1.01254 1.00628 1.12773 0.24372 0.25070 0.46012 1.16011 0.82992 0.90933 0.84051 0.75859 1.06093 0.96607 0.04296 0.30758 0.33224 1.17428 0.81396 0.74499 0.46656 0.88460 0.88480 0.85426 -0.07696 -0.11394 0.14255 1.17442 0.81396 0.76568 0.35249 0.90550 0.85815 0.79397 -0.04115 -0.05565 0.11653 1.17446 0.81393 0.77215 0.35856 0.89075 0.86355 0.78486 -0.04777 0.03504 0.16084 1.17435 0.81393 0.75061 0.57048 0.90677 0.90969 0.80715 -0.08846 0.18033 0.22098 1.17432 0.81414 0.74651 0.52975 0.89557 0.90257 0.83587 0.04703 0.20692 0.25517 1.17445 0.81402 0.73721 0.69553 0.85440 0.83929 0.84999 0.01450 0.08069 0.22363 1.17440 0.81408 0.75748 0.51717 0.95150 0.86907 0.78921 0.13918 0.01029 0.16291 1.17414 0.81431 0.72206 0.73053 0.96376 0.87182 0.91247 0.27264 0.16143 0.19258 0.51535 0.22863 0.51410 0.26422 0.51281 0.24090 0.50600 0.25017 0.50521 0.20619 0.50591 0.25013 0.49679 0.20784 0.46494 0.15529 0.48537 0.14872 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br O N N C C C C C C C C H H H H H H H H H -0.019063 -0.428960 -0.681363 -0.208249 0.224904 0.316100 0.193624 -0.245829 -0.407832 -0.283728 -0.185297 -0.815746 0.256026 0.221686 0.246295 0.243831 0.288593 0.243963 0.295370 0.379769 0.365905 0.00000 9.81983506e-01 -1.00068244e+00 5.54504864e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4960 -2.5435 1.4094 3.8322 -76.6242 -70.6845 -81.8702 1.0730 -1.0933 -6.5567 -0.2312 5.7085 -5.4772 1.0730 -1.0933 -6.5567 129.7839 -35.8898 83.1390 36.1868 -43.0232 48.1274 34.4288 -5.5894 42.3143 -4.2560 -2533.7905 -838.4968 -406.4056 108.7833 -129.3652 197.4080 166.0627 -182.4678 223.9022 -578.7625 -551.0978 -201.8879 47.6093 -53.8047 66.2941 0 -507.6812645 6.558E-9 3.112E-5 -0.171907,4.244099,-4.072192,0.7977363,-0.8128778,-4.8747583 C01 [X(C8H9Br1N2O1)] 0.9819835 -1.0006824 0.5545049 @ -0.000011243 -0.000002500 0.000002456 -0.000040546 -0.000076533 0.000036167 -0.000018989 0.000071014 0.000016558 0.000089247 -0.000011524 0.000003100 -0.000016522 -0.000037801 0.000028150 0.000091419 -0.000042409 -0.000005522 -0.000011614 0.000057161 -0.000029369 -0.000040601 0.000016724 -0.000008643 -0.000026022 0.000011962 -0.000002037 0.000055155 0.000011848 -0.000010111 -0.000003281 -0.000051590 0.000020154 0.000039095 0.000034639 -0.000017024 0.000013366 0.000005747 0.000002742 0.000002308 -0.000008848 -0.000002035 -0.000007257 0.000008631 -0.000009381 -0.000020328 -0.000003219 0.000008869 -0.000013141 -0.000009661 0.000009481 -0.000012096 -0.000003289 -0.000000311 0.000014383 -0.000004238 -0.000025162 -0.000061473 -0.000011650 -0.000002286 -0.000021861 0.000045535 -0.000015797 220.0023999999999 AuxInfo=1/0/N:12,11,9,8,7,10,5,6,1,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2/rA:21BrONN2C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2;;s3s5;s4s5;s5;s6;s1s8;s9s10;s7;s8;s9;s11;s12;s12;s12;s3;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000248024 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H9BrN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.0023999999999 0 1 AuxInfo=1/0/N:12,11,9,8,7,10,5,6,1,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2/rA:21BrONN2C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2;;s3s5;s4s5;s5;s6;s1s8;s9s10;s7;s8;s9;s11;s12;s12;s12;s3;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17854.inp" -scrdir="/scratch/" chk=000248024-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 000248024 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 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 3 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000133 0.000046 0.018443 0.004375 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.705196e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 634.8620357494 139 319 139 43 43 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 21 21 21 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 0 220.0023999999999 AuxInfo=1/0/N:12,11,9,8,7,10,5,6,1,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2/rA:21BrONN2C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2;;s3s5;s4s5;s5;s6;s1s8;s9s10;s7;s8;s9;s11;s12;s12;s12;s3;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.716535 0.000000 6.187534 4.015429 0.000000 6.616194 1.465526 2.630362 0.000000 4.274915 3.705890 2.467045 2.406018 0.000000 4.806983 4.353976 1.380903 2.891747 1.449081 0.000000 5.407668 2.324225 2.981279 1.333547 1.480423 2.578933 0.000000 2.923812 4.821177 3.742204 3.694074 1.426689 2.466477 2.498901 0.000000 4.244099 5.776182 2.431752 4.317434 2.478467 1.429364 3.861730 2.811373 0.000000 1.968926 6.112209 4.218632 4.868169 2.463783 2.838063 3.797207 1.399728 2.423892 0.000000 2.934652 6.531538 3.724198 5.136954 2.870566 2.475433 4.349699 2.449393 1.402706 1.413620 0.000000 5.496676 2.703197 4.495543 2.500874 2.597012 3.948866 1.517204 2.922624 5.072281 4.320099 5.238751 0.000000 2.997994 4.880467 4.640148 4.019205 2.183104 3.460905 2.695655 1.092034 3.903195 2.153883 3.430037 2.500365 0.000000 5.096790 6.450909 2.655541 4.988638 3.469042 2.181006 4.752677 3.907842 1.096471 3.418019 2.162251 6.060095 4.999636 0.000000 3.042125 7.617251 4.602319 6.211080 3.964319 3.464621 5.443290 3.441070 2.172017 2.185834 1.093755 6.297767 4.331182 2.493230 0.000000 5.156935 3.472899 4.967690 3.225730 2.893542 4.272362 2.169288 2.882803 5.244239 4.196927 5.233192 1.104852 2.283766 6.267292 6.241665 0.000000 6.583121 2.192594 5.034018 2.620464 3.510773 4.739152 2.162480 4.006925 5.976735 5.406477 6.268074 1.098258 3.585194 6.905717 7.341188 1.789124 0.000000 5.167744 3.464387 4.971115 3.221361 2.899550 4.278804 2.169401 2.891775 5.253512 4.207864 5.244291 1.104953 2.290742 6.276441 6.253515 1.784790 1.788742 0.000000 6.742700 4.882059 1.016909 3.568168 3.389232 2.088234 3.998179 4.552979 2.630999 4.799384 4.028887 5.512218 5.520466 2.414735 4.731754 5.962566 6.037477 5.967611 0.000000 6.736233 3.084931 1.031960 1.820591 2.622109 2.065555 2.573523 4.034230 3.349566 4.791260 4.536737 4.056633 4.761070 3.680373 5.490943 4.637271 4.397997 4.637703 1.797317 0.000000 8.498073 0.991158 4.084259 1.935392 4.337831 4.714479 3.098989 5.576971 6.139522 6.795503 7.051926 3.679531 5.752152 6.676080 8.114895 4.425887 3.170148 4.416792 4.810918 3.066387 0.000000 C8H9BrN2O 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 0 220.0023999999999 AuxInfo=1/0/N:12,11,9,8,7,10,5,6,1,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2/rA:21BrONN2C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2;;s3s5;s4s5;s5;s6;s1s8;s9s10;s7;s8;s9;s11;s12;s12;s12;s3;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 1.3459967 0.3145197 0.2553600 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= 4005 NPrTT= 20164 LenC2= 3842 LenP2D= 13531. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 139 RedAO= T EigKep= 5.05D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 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= 137 137 137 137 137 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -507.488844177558 -507.507782503411 -0.018938325853 -507.626503370869 -0.118720867458 -507.635792249778 -0.009288878909 -507.678872410136 -0.043080160358 -507.680822624700 -0.001950214564 -507.681228515482 -0.000405890782 -507.681297362022 -0.000068846540 -507.681300743105 -0.000003381084 -507.681301010694 -0.000000267588 -507.681301031956 -0.000000021262 -507.681301036127 -0.000000004172 -507.681301036361 -0.000000000234 -507.681301036424 -0.000000000063 -507.681301036441 -0.000000000017 -507.681301036433 0.000000000007 -507.681301036 16 4.963804057533e+02 -2.448145777893e+03 8.092220353543e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=48791696. IVT= 78451 IEndB= 78451 NGot= 939524096 MDV= 892104331 LenX= 892104331 LenY= 892084569 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= 9730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523743 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=48719687. 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= 9730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 64 vectors produced by pass 0 Test12= 6.25D-15 1.52D-09 XBig12= 5.79D+02 1.49D+01. AX will form 64 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.25D-15 1.52D-09 XBig12= 1.44D+02 2.12D+00. 63 vectors produced by pass 2 Test12= 6.25D-15 1.52D-09 XBig12= 8.34D-01 2.31D-01. 63 vectors produced by pass 3 Test12= 6.25D-15 1.52D-09 XBig12= 6.04D-04 3.59D-03. 48 vectors produced by pass 4 Test12= 6.25D-15 1.52D-09 XBig12= 7.16D-08 3.80D-05. 9 vectors produced by pass 5 Test12= 6.25D-15 1.52D-09 XBig12= 4.60D-12 3.81D-07. 2 vectors produced by pass 6 Test12= 6.25D-15 1.52D-09 XBig12= 9.28D-16 4.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 312 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.922 -1.490 134.683 0.068 0.036 50.253 421.023 -5.939 267.446 0.236 0.104 74.526 (Enter /mnt/data/applications/G09/g09/l716.exe) PT793S 2018-01-28T02:31:58.000+01:00 -18.80843 -14.05394 -14.00466 -9.96240 -9.95964 -9.94998 -9.92707 -9.91932 -9.91744 -9.91156 -9.89981 -0.98672 -0.85232 -0.80604 -0.78495 -0.73408 -0.69690 -0.65908 -0.65259 -0.58401 -0.55285 -0.51007 -0.48974 -0.47960 -0.43216 -0.42681 -0.41470 -0.39718 -0.39435 -0.39182 -0.37586 -0.35370 -0.33847 -0.33588 -0.32705 -0.31945 -0.30073 -0.25821 -0.24848 -0.24341 -0.24248 -0.21285 -0.17517 -0.07696 -0.04107 -0.02978 -0.00336 0.00972 0.04281 0.05668 0.05899 0.06071 0.07783 0.10291 0.10993 0.11296 0.14421 0.14826 0.15510 0.16073 0.16885 0.17801 0.20811 0.21748 0.23680 0.24125 0.25580 0.25811 0.27133 0.28439 0.30000 0.32558 0.32596 0.33747 0.35229 0.35546 0.35939 0.36669 0.38144 0.38882 0.39320 0.41248 0.41595 0.42146 0.42914 0.44872 0.45123 0.45789 0.47388 0.47713 0.50050 0.50260 0.53539 0.55152 0.56874 0.57428 0.59233 0.61595 0.63393 0.66318 0.67468 0.68585 0.71020 0.76903 0.79855 0.81981 0.84370 0.90636 0.93018 0.93238 0.96745 0.97730 1.01176 1.04121 1.05989 1.07197 1.10734 1.14001 1.15882 1.22199 1.22687 1.24020 1.35873 1.37918 1.42770 1.46001 1.64560 7.62656 22.28328 22.51159 22.56798 22.60701 22.63441 22.68699 22.69604 22.77574 31.47681 31.51426 41.44861 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 Br O N N C C C C C C C C H H H H H H H H H -0.019078 -0.428989 -0.681402 -0.208310 0.224680 0.316277 0.193700 -0.245849 -0.407813 -0.283763 -0.185260 -0.815822 0.256087 0.221703 0.246307 0.243854 0.288626 0.243990 0.295376 0.379762 0.365924 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br O N N C C C C C C C C -0.019078 -0.063066 -0.006263 -0.208310 0.224680 0.316277 0.193700 0.010238 -0.186110 -0.283763 0.061047 -0.039353 0.00000 -1.32121619e+00 7.26679548e-01 2.07668952e-03 2.07921961e+02 -1.48980042e+00 1.34682631e+02 6.79916768e-02 3.58617508e-02 5.02530712e+01 -8.6207 -0.0003 -0.0002 -0.0002 4.5820 9.2467 54.0997 107.0491 119.1023 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 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 54.0745 107.0491 119.1018 124.8895 161.2105 241.5851 264.6247 266.7851 314.1430 351.6094 363.6961 372.4265 382.3419 445.4680 459.9895 490.1000 515.0733 584.8731 613.5184 643.4440 722.6052 746.8362 773.6111 810.7713 834.5261 884.2579 896.1520 940.6798 982.7381 1039.4618 1043.0630 1082.9485 1092.1402 1166.0509 1247.5678 1284.0730 1316.9523 1335.5361 1392.0289 1401.0638 1419.8604 1466.0279 1481.7627 1485.8182 1533.8304 1563.3248 1594.3994 1616.9236 2997.1149 3075.1530 3128.9493 3138.7107 3170.7922 3182.1092 3301.9364 3574.1620 3633.5624 3.9807 5.1298 3.9754 7.9085 1.1205 6.6995 5.8338 7.9708 4.0747 3.9136 4.1750 1.2601 5.2100 2.2751 1.2858 3.2550 3.0769 3.7842 7.7406 6.2575 2.3176 4.1447 1.3095 1.5270 5.6452 1.4192 7.1980 1.3398 2.3816 1.5587 2.2906 1.8430 2.1615 1.1499 1.5007 1.5201 2.1596 2.4869 1.2496 7.9623 4.1510 1.1332 2.7635 1.0475 4.0200 2.2412 2.4777 3.9098 1.0393 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