Gaussian 09 GINC-KIMIK2024 CBGUSER 000277073 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 266.0491999999998 0 1 AuxInfo=1/0/N:14,16,13,10,12,9,15,5,4,7,11,6,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:24BrO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s3s4;s5;s2s3s7;s4;s5;s1s6;s7;s9;s10;s11s13;s12s14;s3;s9;s10;s12;s13;s15;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19385.inp" -scrdir="/scratch/" chk=000277073.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 000277073 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 3 4 4 4 5 5 6 7 7 9 9 10 10 11 12 12 13 13 14 14 15 16 11 8 6 8 17 5 6 9 7 10 11 8 12 13 18 14 19 15 16 20 15 21 16 23 22 24 1.8955 1.2171 1.4008 1.429 1.0299 1.4637 1.4198 1.4099 1.4112 1.4118 1.4167 1.4752 1.4093 1.39 1.0935 1.3904 1.0899 1.3852 1.3892 1.0951 1.4058 1.0891 1.4051 1.0912 1.0923 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 6 6 8 5 5 6 4 4 7 3 3 4 5 5 8 2 2 3 4 4 13 5 5 14 1 1 6 7 7 16 9 9 15 10 10 16 11 11 13 12 12 14 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 17 17 6 9 9 7 10 10 4 11 11 8 12 12 3 7 7 13 18 18 14 19 19 6 15 15 16 20 20 15 21 21 16 23 23 13 22 22 14 24 24 122.5867 120.9458 116.4675 119.1234 122.681 118.1957 119.3116 122.1168 118.5716 120.907 119.5777 119.5153 121.5465 120.4715 117.9821 116.8372 126.638 116.5248 121.4464 118.9955 119.5581 120.5112 119.694 119.7949 116.9456 121.7619 121.2925 120.1485 118.8188 121.0327 120.3607 120.1951 119.4442 120.6126 119.8481 119.5393 119.1894 120.7209 120.0897 119.6847 120.3167 119.9986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 8 8 17 17 6 6 17 17 6 6 9 9 5 5 9 9 5 5 6 6 4 4 10 10 4 4 7 7 3 3 4 4 5 5 12 12 5 5 8 8 4 4 18 18 5 5 19 19 1 1 6 6 7 7 20 20 9 9 21 21 10 10 23 23 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 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 6 6 6 6 8 8 8 8 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 4 11 4 11 2 7 2 7 7 10 7 10 3 11 3 11 13 18 13 18 8 12 8 12 14 19 14 19 1 15 1 15 2 3 2 3 16 20 16 20 15 21 15 21 16 23 16 23 13 22 13 22 14 24 14 24 11 22 11 22 12 24 12 24 -0.007 179.9927 179.9977 -0.0025 -179.9869 0.0088 0.0085 -179.9958 0.006 -179.995 -179.9923 0.0067 -0.0007 179.9996 179.9977 -0.002 -179.999 -0.0055 0.0026 179.9962 -0.004 179.9991 179.997 0.0 -179.9981 -0.0002 0.0009 179.9989 0.0039 -179.9992 -179.9964 0.0005 179.992 -0.0032 -0.0109 179.9938 -0.0012 179.9982 -179.9982 0.0012 -0.0017 179.9979 -179.9952 0.0044 -0.0007 179.9988 -179.9986 0.0009 179.9972 -0.0013 0.0005 -179.998 0.0014 -179.9968 -179.998 0.0039 0.0001 179.9986 -179.9995 -0.001 -0.0005 179.9977 -180.0 -0.0018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 144 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 24 24 24 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= 6216 NPrTT= 31971 LenC2= 5841 LenP2D= 20255. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 4.43D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01191 0.01320 0.01496 0.01574 0.01649 0.01699 0.01745 0.01821 0.01833 0.02027 0.02039 0.02047 0.02051 0.02082 0.02090 0.02117 0.02120 0.02128 0.02138 0.02165 0.02187 0.14816 0.16000 0.16000 0.16000 0.16000 0.16004 0.16014 0.16043 0.18400 0.21517 0.22013 0.22265 0.22589 0.23697 0.24375 0.24562 0.24974 0.25084 0.25375 0.27284 0.32874 0.34232 0.34410 0.34546 0.34678 0.34828 0.34926 0.34942 0.35445 0.37102 0.39030 0.40351 0.41163 0.42333 0.42833 0.43036 0.43634 0.44109 0.44878 0.46169 0.46200 0.47170 0.47525 0.49833 0.84043 RFO step: Lambda=-2.27843121D-06. 1 2 0.00050566 0.00000044 0.00000034 0.00000018 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 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.71736 2.39628 2.63795 2.65708 1.94056 2.78644 2.71202 2.68461 2.70542 2.69345 2.69021 2.80574 2.68035 2.65422 2.06637 2.65539 2.06742 2.64776 2.65290 2.06886 2.67950 2.06742 2.68403 2.07042 2.06643 2.06901 2.20015 2.06843 2.01460 2.06222 2.15447 2.06650 2.08937 2.13900 2.05482 2.08947 2.11521 2.07850 2.11963 2.11010 2.05346 2.09761 2.18005 2.00553 2.12140 2.08843 2.07336 2.11278 2.09858 2.07182 2.08468 2.07274 2.12577 2.10084 2.05367 2.12868 2.09723 2.10215 2.08380 2.10484 2.08660 2.09174 2.07696 2.09851 2.10771 2.08299 2.10228 2.09791 -0.00006 3.14153 3.14157 -0.00002 3.14148 0.00013 -0.00015 -3.14150 0.00005 -3.14153 -3.14157 0.00004 -0.00003 3.14156 3.14158 -0.00001 -3.14156 0.00002 0.00000 -3.14159 0.00003 -3.14157 -3.14158 0.00000 3.14158 0.00000 0.00000 -3.14158 0.00001 -3.14158 -3.14159 0.00001 -3.14144 -0.00011 0.00016 3.14149 -0.00001 -3.14159 3.14158 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14158 -0.00001 3.14159 0.00000 0.00000 3.14159 0.00001 -3.14159 3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 0.00016 0.00038 0.00050 -0.00010 -0.00012 0.00029 0.00024 -0.00011 0.00001 0.00008 -0.00010 -0.00009 -0.00014 -0.00002 -0.00005 -0.00001 -0.00008 0.00016 0.00000 -0.00001 -0.00017 0.00001 -0.00013 -0.00002 -0.00007 -0.00003 -0.00021 0.00004 0.00018 0.00010 0.00002 -0.00012 -0.00006 0.00007 -0.00001 -0.00012 0.00010 0.00002 -0.00006 0.00001 0.00005 0.00007 -0.00043 0.00036 0.00011 -0.00001 -0.00010 -0.00003 0.00005 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00004 0.00002 -0.00009 0.00008 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00006 -0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00061 0.00010 -0.00115 0.00011 -0.00021 0.00016 -0.00032 -0.00011 -0.00025 -0.00042 -0.00022 -0.00022 0.00002 0.00001 -0.00006 0.00002 -0.00007 -0.00013 0.00004 -0.00020 -0.00003 -0.00018 -0.00004 -0.00008 -0.00005 -0.00007 -0.00036 0.00043 -0.00008 0.00005 0.00003 0.00012 -0.00005 -0.00006 -0.00013 0.00045 -0.00032 -0.00036 0.00008 0.00028 -0.00001 -0.00051 0.00052 0.00005 -0.00001 -0.00004 0.00002 0.00001 -0.00002 -0.00014 -0.00039 0.00053 -0.00002 -0.00025 0.00027 0.00010 -0.00006 -0.00004 0.00002 -0.00007 0.00005 -0.00038 0.00010 0.00029 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00003 -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 0.00091 0.00026 0.00103 0.00019 -0.00033 0.00096 0.00061 -0.00006 0.00013 0.00038 -0.00025 -0.00007 -0.00020 -0.00001 -0.00015 0.00005 -0.00022 0.00043 0.00012 -0.00007 -0.00025 0.00006 -0.00015 -0.00002 -0.00017 -0.00005 -0.00088 0.00011 0.00077 0.00047 0.00007 -0.00054 -0.00038 0.00034 0.00004 -0.00015 -0.00019 0.00034 -0.00021 0.00002 0.00019 0.00027 -0.00142 0.00115 0.00040 0.00010 -0.00050 -0.00012 0.00031 -0.00019 -0.00017 0.00040 -0.00022 -0.00012 -0.00006 0.00018 -0.00008 -0.00053 0.00061 -0.00009 0.00010 -0.00001 0.00010 -0.00014 0.00005 0.00027 -0.00015 -0.00011 0.00015 0.00014 0.00008 0.00008 0.00054 -0.00037 0.00059 -0.00031 -0.00009 -0.00015 0.00001 -0.00005 0.00010 0.00010 0.00001 0.00001 -0.00009 -0.00007 0.00001 0.00003 -0.00015 -0.00009 -0.00010 -0.00004 0.00008 0.00005 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00059 0.00036 -0.00065 0.00031 0.00004 -0.00001 0.00009 0.00005 -0.00002 0.00000 -0.00004 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00003 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00104 0.00087 0.00113 -0.00096 -0.00022 0.00075 0.00077 -0.00038 0.00003 0.00013 -0.00068 -0.00029 -0.00041 0.00001 -0.00014 -0.00001 -0.00020 0.00035 -0.00001 -0.00002 -0.00045 0.00003 -0.00033 -0.00006 -0.00024 -0.00011 -0.00095 -0.00025 0.00120 0.00039 0.00012 -0.00051 -0.00026 0.00029 -0.00003 -0.00028 0.00026 0.00002 -0.00057 0.00010 0.00047 0.00026 -0.00193 0.00167 0.00045 0.00009 -0.00054 -0.00010 0.00032 -0.00022 -0.00032 0.00001 0.00031 -0.00014 -0.00031 0.00045 0.00002 -0.00058 0.00057 -0.00007 0.00003 0.00004 -0.00029 -0.00005 0.00033 0.00024 -0.00015 -0.00009 0.00014 0.00014 0.00008 0.00008 0.00051 -0.00036 0.00057 -0.00030 -0.00009 -0.00014 0.00001 -0.00005 0.00010 0.00010 0.00001 0.00001 -0.00008 -0.00006 0.00001 0.00003 -0.00015 -0.00009 -0.00009 -0.00004 0.00007 0.00005 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00057 0.00035 -0.00062 0.00030 0.00004 -0.00001 0.00009 0.00004 -0.00002 0.00000 -0.00004 -0.00002 0.00000 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 3.71840 2.39715 2.63908 2.65612 1.94035 2.78719 2.71279 2.68423 2.70544 2.69358 2.68954 2.80544 2.67994 2.65423 2.06623 2.65539 2.06722 2.64812 2.65288 2.06883 2.67905 2.06745 2.68370 2.07036 2.06618 2.06890 2.19920 2.06819 2.01579 2.06261 2.15459 2.06599 2.08911 2.13928 2.05479 2.08919 2.11547 2.07852 2.11905 2.11020 2.05393 2.09786 2.17812 2.00720 2.12185 2.08852 2.07282 2.11268 2.09890 2.07161 2.08436 2.07274 2.12608 2.10070 2.05336 2.12913 2.09725 2.10156 2.08437 2.10477 2.08663 2.09178 2.07667 2.09847 2.10804 2.08323 2.10213 2.09783 0.00008 -3.14151 -3.14153 0.00006 -3.14120 -0.00023 0.00042 3.14138 -0.00004 3.14151 -3.14156 -0.00001 0.00006 -3.14153 3.14159 0.00000 3.14154 -0.00004 0.00002 -3.14156 -0.00012 3.14152 3.14151 -0.00003 -3.14153 0.00004 0.00002 -3.14159 0.00000 3.14158 3.14159 -0.00001 3.14118 0.00025 -0.00046 -3.14139 0.00003 3.14159 -3.14152 0.00004 -0.00001 -3.14159 3.14156 -0.00001 0.00000 3.14158 -3.14158 0.00001 -3.14159 -0.00001 0.00002 -3.14159 -0.00001 3.14158 -3.14157 0.00002 0.00000 -3.14158 3.14157 -0.00001 -0.00001 -3.14159 -3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000502 0.000097 0.002326 0.000506 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.217693e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 3 4 4 4 5 5 6 7 7 9 9 10 10 11 12 12 13 13 14 14 15 16 11 8 6 8 17 5 6 9 7 10 11 8 12 13 18 14 19 15 16 20 15 21 16 23 22 24 1.9671 1.2681 1.3959 1.4061 1.0269 1.4745 1.4351 1.4206 1.4316 1.4253 1.4236 1.4847 1.4184 1.4046 1.0935 1.4052 1.094 1.4011 1.4039 1.0948 1.4179 1.094 1.4203 1.0956 1.0935 1.0949 -DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 6 6 8 5 5 6 4 4 7 3 3 4 5 5 8 2 2 3 4 4 13 5 5 14 1 1 6 7 7 16 9 9 15 10 10 16 11 11 13 12 12 14 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 17 17 6 9 9 7 10 10 4 11 11 8 12 12 3 7 7 13 18 18 14 19 19 6 15 15 16 20 20 15 21 21 16 23 23 13 22 22 14 24 24 126.0596 118.5126 115.4279 118.1564 123.4419 118.4016 119.7121 122.5555 117.7324 119.718 121.1925 119.0895 121.4456 120.8997 117.6547 120.184 124.9078 114.9083 121.5472 119.658 118.7948 121.0534 120.2398 118.7068 119.4431 118.759 121.7978 120.3691 117.6666 121.9643 120.1626 120.4442 119.3931 120.5986 119.5536 119.8479 119.0011 120.2358 120.763 119.3468 120.4516 120.2016 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 8 8 17 17 6 6 17 17 6 6 9 9 5 5 9 9 5 5 6 6 4 4 10 10 4 4 7 7 3 3 4 4 5 5 12 12 5 5 8 8 4 4 18 18 5 5 19 19 1 1 6 6 7 7 20 20 9 9 21 21 10 10 23 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 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 6 6 6 6 8 8 8 8 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 4 11 4 11 2 7 2 7 7 10 7 10 3 11 3 11 13 18 13 18 8 12 8 12 14 19 14 19 1 15 1 15 2 3 2 3 16 20 16 20 15 21 15 21 16 23 16 23 13 22 13 22 14 24 14 24 11 22 11 22 12 24 12 -0.0034 -180.0034 -180.0013 -0.0013 -180.0067 0.0073 -0.0088 180.0053 0.0026 180.0035 -179.9988 0.0021 -0.0019 -180.0019 179.9994 -0.0006 180.0016 0.0014 0.0002 -180.0 0.0016 180.0011 180.0008 0.0002 -180.0009 -0.0003 0.0 -179.9994 0.0004 180.0006 180.0004 0.0006 180.0086 -0.0063 0.0091 -180.0057 -0.0004 180.0003 -180.001 -0.0003 0.0002 -180.0001 180.0004 0.0002 0.0 180.0002 -180.0006 -0.0004 -180.0 0.0001 -0.0002 -180.0001 0.0004 180.0004 -180.0003 -0.0004 -0.0002 -180.0003 180.0 -0.0001 -0.0002 -180.0001 -180.0004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.0491999999998 AuxInfo=1/0/N:14,16,13,10,12,9,15,5,4,7,11,6,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:24BrO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s3s4;s5;s2s3s7;s4;s5;s1s6;s7;s9;s10;s11s13;s12s14;s3;s9;s10;s12;s13;s15;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.938049 0.000000 3.004287 2.256891 0.000000 4.172396 4.112879 2.453815 0.000000 5.310551 3.659546 2.852744 1.463702 0.000000 2.834382 3.550247 1.400754 1.419846 2.486222 0.000000 5.389783 2.408453 2.470046 2.481219 1.411222 2.845623 0.000000 4.411893 1.217095 1.428955 2.899688 2.519198 2.481948 1.475247 0.000000 4.678525 5.519411 3.721064 1.409927 2.521699 2.428079 3.787553 4.308321 0.000000 6.623614 4.832770 4.264201 2.516481 1.411760 3.791443 2.426990 3.795375 2.975578 0.000000 1.895513 4.691135 2.434790 2.450499 3.783839 1.416699 4.262316 3.764223 2.783976 4.965977 0.000000 6.733314 2.875321 3.750307 3.779506 2.448453 4.254691 1.409332 2.472568 4.968592 2.801204 5.671322 0.000000 4.180419 6.293108 4.207218 2.442343 3.795312 2.806733 4.923162 5.136112 1.390044 4.365460 2.407194 6.204314 0.000000 7.736446 5.068337 5.095428 3.785242 2.433032 4.918811 2.792933 4.267516 4.365570 1.390448 6.198216 2.416164 5.755188 0.000000 2.876833 5.951272 3.710084 2.836170 4.299567 2.442242 5.122751 4.923100 2.425668 5.206055 1.385235 6.508208 1.405795 6.555482 0.000000 7.789928 4.263122 4.895267 4.286141 2.822754 5.111839 2.425470 3.755837 5.201470 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0.36591 1.15918 0.83101 0.82512 0.77704 0.98278 0.98096 1.14642 0.18301 0.12471 0.46930 1.17425 0.81379 0.74996 0.43040 0.91202 0.91675 0.81498 -0.16079 -0.18395 0.22502 1.17432 0.81371 0.75419 0.43510 0.91785 0.93448 0.76957 -0.14122 -0.18686 0.21021 1.17431 0.81381 0.75925 0.31950 0.92229 0.86028 0.81489 -0.24378 -0.03031 0.17258 1.17427 0.81378 0.74992 0.47379 0.93035 0.90754 0.80374 -0.04950 -0.14301 0.23361 1.17446 0.81384 0.79147 0.20294 0.85027 0.91597 0.75696 0.21786 0.10562 0.16288 1.17432 0.81399 0.74988 0.55496 0.93759 0.93300 0.76443 0.08807 0.12606 0.23860 1.17432 0.81398 0.75070 0.53825 0.93097 0.93861 0.76817 0.05492 0.16042 0.23922 1.17436 0.81392 0.73271 0.72623 0.88148 0.84286 0.86694 0.05260 0.05749 0.29969 1.17437 0.81396 0.75478 0.56603 0.92290 0.96516 0.73367 0.06661 0.14287 0.21421 1.17434 0.81411 0.75056 0.52690 0.92367 0.93286 0.77678 0.01467 0.11781 0.24575 1.17440 0.81406 0.75672 0.52771 0.93504 0.93991 0.74144 0.04818 0.07237 0.23420 1.17436 0.81405 0.75466 0.53673 0.95558 0.90574 0.76754 0.14623 -0.03814 0.21237 1.17437 0.81411 0.75497 0.52800 0.95126 0.91959 0.75521 0.15006 -0.04859 0.23833 0.47757 0.19282 0.51875 0.25898 0.52048 0.25384 0.50993 0.21378 0.51707 0.24349 0.51318 0.23669 0.51763 0.24699 0.51784 0.24119 -0.1583 -4.2851 -0.0004 4.2880 -88.0158 -100.4823 -105.8190 -4.1054 -0.0005 -0.0017 10.0899 -2.3766 -7.7133 -4.1054 -0.0005 -0.0017 132.8896 -103.5782 0.0012 10.5633 -36.0792 0.0002 34.2925 -8.5581 -0.0049 0.0012 -3499.7306 -1656.9858 -120.3107 224.7887 0.0023 99.4807 -0.0073 0.0100 0.0150 -830.8698 -717.7094 -310.8003 -0.0034 -0.0029 66.4226 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.0491999999998 AuxInfo=1/0/N:14,16,13,10,12,9,15,5,4,7,11,6,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:24BrO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s3s4;s5;s2s3s7;s4;s5;s1s6;s7;s9;s10;s11s13;s12s14;s3;s9;s10;s12;s13;s15;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.111615 0.000000 3.156496 2.319023 0.000000 4.282728 4.203257 2.448375 0.000000 5.429528 3.722744 2.824309 1.474521 0.000000 2.940992 3.627518 1.395942 1.435137 2.496189 0.000000 5.516576 2.442786 2.437199 2.513247 1.431646 2.861401 0.000000 4.532196 1.268057 1.406067 2.937082 2.543985 2.497273 1.484733 0.000000 4.770091 5.620498 3.730613 1.420637 2.549750 2.453027 3.834385 4.355976 0.000000 6.759062 4.887250 4.248631 2.543146 1.425312 3.821430 2.445450 3.824396 3.024447 0.000000 1.967143 4.772504 2.456370 2.464310 3.800245 1.423599 4.284965 3.782907 2.802987 5.005336 0.000000 6.866967 2.876869 3.727025 3.820441 2.479316 4.279400 1.418380 2.484173 5.027125 2.823646 5.702824 0.000000 4.242698 6.403480 4.234818 2.465546 3.834285 2.838876 4.977926 5.188458 1.404550 4.428626 2.429020 6.271191 0.000000 7.885759 5.108604 5.086342 3.827642 2.464198 4.959427 2.817072 4.300934 4.429145 1.405173 6.248453 2.437737 5.832933 0.000000 2.912908 6.052865 3.743072 2.860319 4.334122 2.468173 5.168169 4.963873 2.446350 5.265574 1.401136 6.564235 1.417931 6.628064 0.000000 7.940939 4.280353 4.885621 4.337550 2.863378 5.153075 2.448667 3.784085 5.273022 2.454314 6.550583 1.403852 6.635843 1.420329 7.195161 0.000000 2.621443 2.490264 1.026902 3.371123 3.851174 2.090872 3.359112 2.066759 4.541025 5.275268 2.642334 4.539805 4.810441 6.082523 4.038023 5.785285 0.000000 5.863325 6.284531 4.621632 2.179734 2.788419 3.447926 4.207081 5.021625 1.093475 2.705443 3.896306 5.188759 2.155922 4.058500 3.429275 5.137702 5.505146 0.000000 7.057493 5.862670 4.916444 2.785701 2.190671 4.204847 3.446343 4.726255 2.711047 1.094030 5.172239 3.917367 4.062187 2.155976 5.135505 3.435615 5.931862 2.029565 0.000000 7.170729 2.508143 4.029906 4.669649 3.452149 4.868715 2.156944 2.638563 5.964017 3.917786 6.265583 1.094792 7.134760 3.446025 7.271462 2.190123 4.657976 6.216828 5.011698 0.000000 5.087480 7.486425 5.328842 3.455559 4.721183 3.932900 5.957920 6.261243 2.174137 5.086978 3.418399 7.194375 1.094031 6.480736 2.174890 7.423883 5.887991 2.485639 4.514619 8.106723 0.000000 3.001290 6.940500 4.622885 3.953814 5.427483 3.455859 6.230164 5.920832 3.440658 6.339513 2.168409 7.634773 2.189161 7.711033 1.093506 8.287947 4.741386 4.334422 6.151129 8.309512 2.514233 0.000000 8.876522 6.182467 6.156268 4.707318 3.451592 5.936717 3.912684 5.396500 5.077898 2.166471 7.165501 3.430447 6.470304 1.095618 7.407853 2.183274 7.160660 4.499932 2.471074 4.357548 6.983413 8.469320 0.000000 8.960056 4.941789 5.858347 5.432422 3.958229 6.219345 3.443629 4.657796 6.345528 3.444394 7.625717 2.174286 7.717952 2.186464 8.289762 1.094873 6.707089 6.149390 4.333561 2.538363 8.483318 9.382412 2.516388 0.000000 0.8272556 0.2564030 0.1957358 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= 174 174 174 174 174 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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= 6216 NPrTT= 31971 LenC2= 5832 LenP2D= 20180. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 4.72D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 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= 174 174 174 174 174 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -642.491614263372 -642.402771504878 0.088842758494 -642.651226059653 -0.248454554775 -642.692184653094 -0.040958593441 -642.744996636365 -0.052811983271 -642.748861921338 -0.003865284973 -642.749417512360 -0.000555591023 -642.749489076283 -0.000071563923 -642.749495710958 -0.000006634674 -642.749496370695 -0.000000659737 -642.749496432934 -0.000000062239 -642.749496439918 -0.000000006984 -642.749496440507 -0.000000000589 -642.749496440531 -0.000000000024 -642.749496440547 -0.000000000016 -642.749496441 15 6.313699633700e+02 -3.419585895064e+03 1.180896481716e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=127020877. IVT= 114709 IEndB= 114709 NGot= 939524096 MDV= 815323007 LenX= 815323007 LenY= 815291237 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= 15753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -6.22782769e-02 -1.68586864e+00 -1.49599235e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.021493653 0.018754119 -0.000000554 0.034507781 0.066577948 0.000002834 0.016481099 -0.020094013 -0.000001954 0.002989988 -0.001084805 0.000003668 -0.008965764 -0.002998807 0.000000367 -0.003098819 0.014227171 -0.000001273 0.001049797 0.006308787 -0.000008254 -0.041430795 -0.043076976 0.000003649 0.007489677 -0.006159398 -0.000009047 -0.004293743 -0.006135768 0.000002671 0.013120130 -0.005192977 -0.000002742 0.001659095 0.012358437 0.000000657 -0.004620759 -0.009131005 0.000002624 0.006479267 -0.009993395 -0.000000047 -0.013103438 -0.004116779 -0.000000093 0.010339169 0.001026731 0.000002104 0.002860487 -0.004133429 0.000002501 -0.001948463 -0.000643540 0.000004204 0.001145559 -0.002608531 -0.000001476 -0.001639698 0.000465832 0.000001500 -0.001822844 -0.002974969 0.000000365 -0.001259146 0.000780544 0.000000782 0.001519942 -0.002672255 -0.000000326 0.004035131 0.000517077 -0.000002160 0.066577948 0.012998825 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -642.759433193419 -642.759439678896 -0.000006485477 -642.759399198826 0.000040480070 -642.759474714445 -0.000075515620 -642.759475858639 -0.000001144193 -642.759475967670 -0.000000109031 -642.759475983631 -0.000000015961 -642.759475984332 -0.000000000701 -642.759475984415 -0.000000000083 -642.759475984435 -0.000000000020 -642.759475984 10 6.307266203700e+02 -3.399171419063e+03 1.171027520258e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=127020877. IVT= 114709 IEndB= 114709 NGot= 939524096 MDV= 815323007 LenX= 815323007 LenY= 815291237 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= 15753 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 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 -18.741775 -14.056836 -10.014257 -9.986010 -9.979142 -9.946188 -9.945957 -9.936562 -9.934143 -9.929859 -9.928201 -9.927826 -9.926078 -9.923203 -9.920810 -0.959792 -0.888811 -0.808548 -0.802522 -0.769082 -0.725695 -0.708053 -0.693628 -0.676606 -0.612158 -0.597730 -0.582771 -0.545031 -0.519590 -0.517715 -0.486696 -0.457878 -0.445010 -0.424049 -0.413320 -0.411886 -0.408556 -0.399259 -0.392171 -0.365364 -0.358721 -0.353880 -0.344545 -0.344185 -0.323185 -0.314923 -0.299988 -0.290731 -0.276897 -0.265208 -0.243162 -0.225370 -0.216181 -0.207174 -0.091543 -0.080745 -0.064793 -0.055349 -0.025470 0.010843 0.032271 0.045822 0.046402 0.067705 0.077912 0.086896 0.095597 0.117926 0.121418 0.128472 0.134280 0.136021 0.157432 0.169344 0.182038 0.182731 0.193882 0.197876 0.205229 0.219570 0.231708 0.242560 0.243362 0.252981 0.267295 0.272504 0.278089 0.281466 0.296510 0.307837 0.311438 0.319860 0.322877 0.333410 0.344581 0.346926 0.356444 0.357641 0.360871 0.362266 0.367792 0.376647 0.381873 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0.04332 0.00000 0.01528 -0.00005 -0.32584 0.33863 0.51029 -0.47431 -0.50424 -0.20780 0.00037 -0.09142 0.05052 -0.21006 0.15191 0.43448 0.20772 0.85135 -0.04586 0.41740 -0.19180 0.00002 0.51237 0.55432 -0.86875 -0.00055 0.01158 -0.00014 0.01604 0.00000 0.12961 0.09137 -0.53340 0.00008 0.43793 0.72754 0.00094 -2.48386 0.68792 0.00080 0.78794 0.44714 -0.00010 -0.10268 1.01300 0.28518 -0.00039 -0.35821 0.21107 0.47601 -0.00002 0.00006 1.02930 -0.00031 0.14091 0.30107 -0.00563 -0.52293 -0.00042 -0.26667 -0.15187 -0.59300 -2.47761 -0.05502 -1.80586 -0.25068 -0.52564 -0.00161 -1.12527 0.39497 -1.11538 0.82363 -0.00210 -0.51396 0.49369 0.09836 0.40690 0.41991 -0.03109 -0.29786 0.21941 -1.48589 0.42860 -0.79865 0.21534 -0.04920 -0.53126 0.52509 -0.87118 -0.07212 1.98833 -1.41837 -1.76236 1.57817 1.05464 -0.67301 1.23601 2.20748 0.86922 -1.29297 0.34655 0.04204 -0.04144 0.07468 0.04515 -0.05144 -0.03681 0.04639 0.06974 0.00019 -0.00439 0.01331 0.08569 -0.04854 0.01008 0.01199 0.01441 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 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.21495 0.78871 1.22022 1.07643 1.36279 0.41546 0.29208 0.55459 0.01656 0.01272 0.02014 1.13252 0.85918 0.97248 0.86368 1.27788 1.06304 1.03441 0.42374 0.24204 0.38241 1.15915 0.83104 0.82544 0.76407 0.99042 0.98821 1.14526 0.15687 0.11996 0.45976 1.17429 0.81381 0.74882 0.45929 0.90535 0.90914 0.80894 -0.16542 -0.17121 0.22714 1.17435 0.81375 0.75171 0.46504 0.90825 0.92538 0.76859 -0.14392 -0.18602 0.21304 1.17432 0.81385 0.75867 0.33526 0.91478 0.85858 0.81781 -0.23735 -0.02592 0.17653 1.17431 0.81380 0.74887 0.49863 0.92644 0.89869 0.79524 -0.05706 -0.15022 0.23764 1.17449 0.81390 0.78804 0.23217 0.84646 0.90403 0.75061 0.23332 0.09396 0.17355 1.17435 0.81401 0.74997 0.56495 0.93023 0.93047 0.76087 0.08674 0.12519 0.23998 1.17435 0.81400 0.75038 0.55211 0.92243 0.93353 0.76447 0.05551 0.15895 0.24355 1.17445 0.81393 0.73407 0.73506 0.86468 0.81994 0.85994 0.03468 0.09087 0.29176 1.17439 0.81398 0.75532 0.57483 0.91612 0.96379 0.72905 0.06532 0.13845 0.21498 1.17438 0.81412 0.75135 0.53579 0.91681 0.92783 0.77099 0.01424 0.11598 0.24774 1.17443 0.81409 0.75684 0.53662 0.92695 0.93392 0.73841 0.04726 0.06972 0.23834 1.17439 0.81407 0.75603 0.54463 0.95346 0.89656 0.76285 0.14608 -0.04407 0.21817 1.17441 0.81414 0.75497 0.54132 0.94629 0.91176 0.74910 0.14572 -0.04100 0.24133 0.48077 0.18258 0.51773 0.25668 0.51830 0.25800 0.50887 0.21148 0.51434 0.24734 0.51178 0.23502 0.51537 0.25208 0.51488 0.24719 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 Br O N C C C C C C C C C C C C C H H H H H H H H 0.025343 -0.251379 -0.440187 0.289858 0.309824 0.413468 0.113662 -0.010523 -0.376742 -0.369290 -0.419374 -0.346222 -0.269236 -0.236585 -0.222164 -0.238025 0.336646 0.225592 0.223693 0.279647 0.238325 0.253191 0.232548 0.237932 0.00000 -1.29897170e-01 -1.86666092e+00 5.95844023e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3302 -4.7446 0.0002 4.7561 -88.0341 -101.4490 -106.4275 -4.1329 -0.0003 0.0003 10.6027 -2.8121 -7.7906 -4.1329 -0.0003 0.0003 136.9543 -112.4760 -0.0026 9.9397 -39.4624 -0.0024 35.5800 -9.2877 0.0010 0.0021 -3610.0980 -1702.6947 -121.7337 229.4785 0.0084 102.6815 0.0128 0.0235 0.0129 -855.9737 -744.5427 -317.8809 0.0030 0.0064 68.4629 0 -642.759476 9.401E-9 2.074E-4 7.8828831,-2.0907515,-5.7921316,-3.0727267,-0.0002204,0.000248 C01 [X(C13H8Br1N1O1)] -0.1298972 -1.8666609 0.0000596 @ -0.000079887 0.000140562 0.000000071 0.000328174 0.000278332 0.000012349 0.000259926 0.000867323 0.000008259 -0.000016920 -0.000228920 -0.000000652 0.000230494 0.000014245 0.000000529 -0.000560272 -0.000308379 0.000001844 0.000371411 0.000292174 0.000009487 -0.000599450 -0.000801457 -0.000031614 0.000004695 0.000159403 -0.000000250 0.000000738 -0.000111855 -0.000000820 0.000239744 -0.000009518 0.000000415 -0.000063700 -0.000002062 0.000001705 -0.000156352 0.000149146 0.000000043 0.000084238 0.000072239 0.000000067 -0.000017178 -0.000301238 -0.000000534 -0.000096843 -0.000139311 -0.000000704 0.000011408 -0.000142249 -0.000000380 -0.000063608 0.000020339 0.000000234 0.000056926 0.000059385 0.000000075 -0.000030472 0.000001459 -0.000000337 0.000068812 -0.000044097 0.000000122 0.000068738 0.000019784 0.000000040 -0.000006297 0.000016726 0.000000238 -0.000034326 -0.000002033 -0.000000188 266.0491999999998 AuxInfo=1/0/N:14,16,13,10,12,9,15,5,4,7,11,6,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:24BrO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s3s4;s5;s2s3s7;s4;s5;s1s6;s7;s9;s10;s11s13;s12s14;s3;s9;s10;s12;s13;s15;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000277073 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C13H8BrNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.0491999999998 0 1 AuxInfo=1/0/N:14,16,13,10,12,9,15,5,4,7,11,6,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:24BrO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s3s4;s5;s2s3s7;s4;s5;s1s6;s7;s9;s10;s11s13;s12s14;s3;s9;s10;s12;s13;s15;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27488.inp" -scrdir="/scratch/" chk=000277073-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 000277073 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000827 0.000208 0.003289 0.000874 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.586477e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 954.6577756505 177 411 177 54 54 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 24 24 24 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 0 266.0491999999998 AuxInfo=1/0/N:14,16,13,10,12,9,15,5,4,7,11,6,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:24BrO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s3s4;s5;s2s3s7;s4;s5;s1s6;s7;s9;s10;s11s13;s12s14;s3;s9;s10;s12;s13;s15;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.111615 0.000000 3.156496 2.319024 0.000000 4.282728 4.203257 2.448375 0.000000 5.429528 3.722744 2.824309 1.474520 0.000000 2.940992 3.627518 1.395942 1.435137 2.496189 0.000000 5.516576 2.442786 2.437199 2.513247 1.431646 2.861401 0.000000 4.532196 1.268057 1.406066 2.937082 2.543985 2.497273 1.484733 0.000000 4.770092 5.620498 3.730613 1.420637 2.549749 2.453028 3.834385 4.355976 0.000000 6.759063 4.887250 4.248632 2.543147 1.425313 3.821431 2.445451 3.824397 3.024447 0.000000 1.967144 4.772504 2.456369 2.464309 3.800244 1.423599 4.284964 3.782906 2.802987 5.005336 0.000000 6.866967 2.876869 3.727024 3.820441 2.479316 4.279399 1.418380 2.484173 5.027125 2.823646 5.702824 0.000000 4.242698 6.403481 4.234818 2.465546 3.834285 2.838877 4.977926 5.188459 1.404551 4.428627 2.429020 6.271191 0.000000 7.885759 5.108604 5.086342 3.827642 2.464199 4.959427 2.817072 4.300935 4.429144 1.405173 6.248453 2.437738 5.832934 0.000000 2.912909 6.052866 3.743072 2.860319 4.334121 2.468174 5.168169 4.963873 2.446351 5.265575 1.401137 6.564235 1.417931 6.628064 0.000000 7.940940 4.280353 4.885621 4.337551 2.863379 5.153075 2.448668 3.784085 5.273023 2.454314 6.550583 1.403852 6.635844 1.420329 7.195161 0.000000 2.621443 2.490264 1.026903 3.371123 3.851174 2.090872 3.359112 2.066759 4.541026 5.275269 2.642335 4.539805 4.810442 6.082524 4.038024 5.785286 0.000000 5.863326 6.284531 4.621633 2.179734 2.788419 3.447927 4.207081 5.021626 1.093475 2.705443 3.896306 5.188759 2.155922 4.058500 3.429275 5.137702 5.505147 0.000000 7.057493 5.862669 4.916444 2.785701 2.190670 4.204847 3.446343 4.726255 2.711047 1.094029 5.172238 3.917367 4.062188 2.155975 5.135505 3.435615 5.931862 2.029564 0.000000 7.170729 2.508143 4.029906 4.669649 3.452149 4.868715 2.156944 2.638563 5.964017 3.917786 6.265582 1.094792 7.134760 3.446025 7.271462 2.190123 4.657976 6.216828 5.011697 0.000000 5.087480 7.486425 5.328842 3.455559 4.721183 3.932901 5.957920 6.261243 2.174138 5.086978 3.418399 7.194375 1.094030 6.480736 2.174890 7.423883 5.887991 2.485639 4.514619 8.106723 0.000000 3.001290 6.940500 4.622884 3.953814 5.427482 3.455859 6.230164 5.920832 3.440658 6.339513 2.168409 7.634773 2.189161 7.711033 1.093506 8.287948 4.741387 4.334423 6.151129 8.309511 2.514233 0.000000 8.876522 6.182466 6.156267 4.707318 3.451591 5.936717 3.912684 5.396500 5.077897 2.166471 7.165500 3.430447 6.470304 1.095617 7.407853 2.183274 7.160659 4.499931 2.471074 4.357548 6.983413 8.469319 0.000000 8.960055 4.941788 5.858347 5.432422 3.958229 6.219345 3.443629 4.657796 6.345528 3.444393 7.625716 2.174286 7.717952 2.186464 8.289762 1.094872 6.707088 6.149390 4.333560 2.538363 8.483318 9.382412 2.516388 0.000000 C13H8BrNO 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 0 266.0491999999998 AuxInfo=1/0/N:14,16,13,10,12,9,15,5,4,7,11,6,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:24BrO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s3s4;s5;s2s3s7;s4;s5;s1s6;s7;s9;s10;s11s13;s12s14;s3;s9;s10;s12;s13;s15;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.8272554 0.2564030 0.1957358 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= 6216 NPrTT= 31971 LenC2= 5832 LenP2D= 20180. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 4.72D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 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= 173 173 173 174 174 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -642.509402989981 -641.823702306069 0.685700683912 -642.387932241711 -0.564229935642 -642.684187412875 -0.296255171163 -642.742772810196 -0.058585397322 -642.756395580956 -0.013622770760 -642.759168856352 -0.002773275396 -642.759419846837 -0.000250990485 -642.759495097745 -0.000075250908 -642.759499649178 -0.000004551433 -642.759500804010 -0.000001154832 -642.759500943991 -0.000000139981 -642.759500968598 -0.000000024607 -642.759500970105 -0.000000001507 -642.759500970192 -0.000000000087 -642.759500970217 -0.000000000025 -642.759500970213 0.000000000004 -642.759500970 17 6.307263506118e+02 -3.399170495036e+03 1.171026867803e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=127021165. IVT= 114997 IEndB= 114997 NGot= 402653184 MDV= 278451807 LenX= 278451807 LenY= 278420037 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= 15753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652763 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=126913587. 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= 15753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.86D-15 1.33D-09 XBig12= 6.65D+02 1.62D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.86D-15 1.33D-09 XBig12= 1.50D+02 1.67D+00. 72 vectors produced by pass 2 Test12= 8.86D-15 1.33D-09 XBig12= 9.62D-01 1.28D-01. 72 vectors produced by pass 3 Test12= 8.86D-15 1.33D-09 XBig12= 8.32D-04 3.49D-03. 64 vectors produced by pass 4 Test12= 8.86D-15 1.33D-09 XBig12= 2.43D-07 3.74D-05. 16 vectors produced by pass 5 Test12= 8.86D-15 1.33D-09 XBig12= 2.44D-11 4.15D-07. 2 vectors produced by pass 6 Test12= 8.86D-15 1.33D-09 XBig12= 3.16D-15 5.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 370 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.490 9.412 197.531 0.002 0.003 59.972 488.689 26.846 472.159 0.005 0.010 89.179 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1304.200S 2018-03-21T00:28:23.000+01:00 -18.74178 -14.05684 -10.01426 -9.98603 -9.97916 -9.94621 -9.94597 -9.93657 -9.93415 -9.92988 -9.92821 -9.92783 -9.92608 -9.92320 -9.92081 -0.95979 -0.88882 -0.80855 -0.80252 -0.76908 -0.72570 -0.70806 -0.69364 -0.67661 -0.61216 -0.59774 -0.58278 -0.54504 -0.51960 -0.51772 -0.48670 -0.45788 -0.44502 -0.42406 -0.41333 -0.41190 -0.40856 -0.39926 -0.39218 -0.36537 -0.35873 -0.35389 -0.34455 -0.34419 -0.32319 -0.31493 -0.29999 -0.29074 -0.27691 -0.26521 -0.24317 -0.22537 -0.21618 -0.20718 -0.09155 -0.08075 -0.06480 -0.05537 -0.02548 0.01084 0.03227 0.04581 0.04635 0.06770 0.07791 0.08689 0.09557 0.11791 0.12142 0.12847 0.13427 0.13602 0.15738 0.16932 0.18196 0.18273 0.19384 0.19785 0.20518 0.21957 0.23170 0.24242 0.24337 0.25293 0.26727 0.27239 0.27806 0.28140 0.29646 0.30779 0.31144 0.31986 0.32286 0.33338 0.34460 0.34692 0.35647 0.35765 0.36087 0.36222 0.36777 0.37663 0.38180 0.38355 0.38908 0.39645 0.41060 0.41210 0.42547 0.43446 0.44024 0.44805 0.46765 0.47120 0.48104 0.50194 0.51264 0.51308 0.52449 0.55237 0.55354 0.58340 0.59412 0.60137 0.61734 0.64294 0.64983 0.66044 0.66819 0.69031 0.69858 0.72241 0.79444 0.80099 0.82821 0.83720 0.85543 0.86878 0.89590 0.92053 0.94159 0.96020 0.97206 0.98278 1.00306 1.00634 1.04579 1.08070 1.11027 1.11976 1.14321 1.15991 1.17176 1.19650 1.22641 1.26354 1.35557 1.42687 1.44481 1.48410 1.71386 7.98161 22.22971 22.43127 22.49594 22.54309 22.56070 22.56769 22.60602 22.64765 22.66508 22.68713 22.72655 22.75621 22.78308 31.49807 41.56867 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 Br O N C C C C C C C C C C C C C H H H H H H H H 0.025322 -0.251409 -0.439988 0.289863 0.309726 0.413179 0.113689 -0.010660 -0.376560 -0.369243 -0.419433 -0.346203 -0.269253 -0.236541 -0.222110 -0.237970 0.336645 0.225594 0.223704 0.279661 0.238353 0.253183 0.232544 0.237906 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br O N C C C C C C C C C C C C C 0.025322 -0.251409 -0.103343 0.289863 0.309726 0.413179 0.113689 -0.010660 -0.150965 -0.145540 -0.419433 -0.066542 -0.030899 -0.003997 0.031073 -0.000063 0.00000 -3.33364232e-01 1.84116811e+00 5.94128542e-05 2.60489878e+02 9.41240392e+00 1.97530512e+02 2.13983971e-03 3.15897945e-03 5.99718261e+01 -7.9302 -0.0004 0.0005 0.0006 3.1057 4.7126 46.9688 96.2864 128.0863 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 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 46.9607 96.2840 128.0860 140.3353 163.2177 230.8151 237.8178 287.2054 310.9131 337.2950 423.1733 424.2888 445.6747 466.7586 496.5715 539.2226 572.3688 604.2184 622.9713 656.1671 681.5061 725.5808 734.8586 753.5509 772.1427 792.5539 794.3234 808.5851 874.3460 894.1250 904.7513 967.0942 980.7326 1003.1121 1008.5674 1040.2565 1075.3821 1090.5483 1125.2154 1156.3419 1177.9012 1208.3306 1261.1598 1277.0549 1290.2381 1323.6457 1362.1520 1390.0062 1402.1809 1432.1702 1451.8658 1477.6184 1491.3082 1552.0705 1578.3573 1607.1462 1619.6072 1631.5108 3133.8124 3146.9115 3150.5607 3160.1215 3166.5808 3172.5248 3180.3450 3477.5599 8.1544 4.2743 13.4733 7.3715 4.5322 8.1644 4.1950 7.8202 5.4995 7.1703 3.2495 7.4191 7.7949 4.2679 8.0985 3.4229 3.8232 6.4005 6.7161 2.6159 6.7642 6.6839 1.9834 2.0136 1.2642 5.9652 1.9204 2.9965 5.0207 1.5770 1.3828 1.3545 1.3729 7.7481 1.3427 2.3685 2.3652 2.4588 2.6444 1.4042 1.0774 1.3757 1.5683 2.3532 3.3954 2.2515 2.7780 7.6775 3.2337 2.7829 2.3250 3.6356 3.1332 6.2364 6.7905 6.9141 6.6287 5.6672 1.0859 1.0880 1.0881 1.0944 1.0923 1.0997 1.0990 1.0761 0.0106 0.0233 0.1302 0.0855 0.0711 0.2563 0.1398 0.3801 0.3132 0.4806 0.3429 0.7869 0.9122 0.5478 1.1766 0.5864 0.7380 1.3767 1.5357 0.6636 1.8510 2.0733 0.6311 0.6737 0.4441 2.2077 0.7139 1.1543 2.2614 0.7428 0.6669 0.7464 0.7780 4.5935 0.8047 1.5101 1.6116 1.7229 1.9726 1.1063 0.8807 1.1834 1.4697 2.2611 3.3303 2.3242 3.0369 8.7399 3.7459 3.3630 2.8875 4.6768 4.1056 8.8513 9.9669 10.5219 10.2446 8.8879 6.2832 6.3484 6.3632 6.4391 6.4531 6.5213 6.5494 7.6677 0.9025 0.2238 0.1243 0.7803 0.5764 0.1830 2.4023 7.8161 6.3392 2.0183 2.3140 1.5765 6.8409 0.3232 0.2940 0.9918 5.7212 7.2041 20.9452 0.0042 5.7667 25.1046 0.0015 2.4154 254.6633 5.5722 0.6278 0.4004 16.5516 0.0482 0.0015 0.1117 2.4972 19.3304 0.4881 22.4256 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