Gaussian 09 GINC-KIMIK2069 CBGUSER 000219376 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 301.9953999999999 0 1 AuxInfo=1/0/N:17,16,11,13,14,15,12,1,9,10,8,4,5,6,7,2,3/E:(12,13)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.1,13.1,14.1,15.1,16.1,17.1/rA:21BrO1O1O1O1O1O1NNNC3C3C3C3C3C3CHHHH/rB:;;;;;;s2s3;s4s5;s6s7;;s8s11;s9s11;s10;s1s12s14;s13s14;s11;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10579.inp" -scrdir="/scratch/" chk=000219376.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000219376 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 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 3 4 5 6 7 8 9 10 11 11 11 12 13 14 14 16 17 17 17 15 8 8 9 9 10 10 12 13 14 12 13 17 15 16 15 16 18 19 20 21 1.8723 1.211 1.2108 1.2172 1.216 1.2141 1.2106 1.4985 1.4856 1.4909 1.4091 1.4211 1.475 1.3941 1.4059 1.3954 1.3975 1.1056 1.0993 1.1111 1.1107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 4 4 5 6 6 7 12 12 13 8 8 11 9 9 11 10 10 15 1 1 12 13 13 14 11 11 11 19 19 20 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 3 12 12 5 13 13 7 14 14 13 17 17 11 15 15 11 16 16 15 16 16 12 14 14 14 18 18 19 20 21 20 21 21 127.2588 116.3095 116.4288 125.3753 116.3914 118.2333 126.8372 115.7986 117.3497 116.1579 121.2525 122.5892 123.6423 113.9866 122.3702 121.6803 116.352 121.9675 119.3772 120.9623 119.6529 116.6793 123.1299 120.1722 119.6586 119.8867 120.4547 115.3392 111.606 112.075 106.8305 106.4743 103.6882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 4 4 5 5 6 6 7 7 13 13 17 17 12 12 17 17 12 12 12 13 13 13 8 8 11 11 9 9 11 11 10 10 16 16 10 10 15 15 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 13 13 13 13 17 17 17 17 17 17 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 11 15 11 15 11 16 11 16 15 16 15 16 8 15 8 15 9 16 9 16 19 20 21 19 20 21 1 14 1 14 14 18 14 18 1 12 1 12 13 18 13 18 -90.7462 88.9213 88.6791 -91.6533 -175.2634 4.8947 4.7228 -175.1191 -130.9975 47.9957 50.2927 -130.7141 178.5998 -1.0406 -1.1557 179.2039 -179.3973 0.4357 0.3546 -179.8124 -4.4983 117.6504 -126.5469 175.7622 -62.0891 53.7136 -0.8446 -179.3254 178.8278 0.3469 -179.3024 0.7147 0.8562 -179.1267 1.6258 -179.9951 -177.3808 0.9983 179.4334 -0.5838 -1.5762 178.4066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 126 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= 5995 NPrTT= 31479 LenC2= 5410 LenP2D= 18622. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 179 RedAO= T EigKep= 2.28D-04 NBF= 179 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 179 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00307 0.00354 0.00487 0.01517 0.01541 0.01604 0.01668 0.01956 0.02031 0.02072 0.02169 0.02638 0.07208 0.07493 0.08574 0.09504 0.09665 0.15504 0.15619 0.15935 0.16109 0.19876 0.21888 0.22922 0.24448 0.24658 0.24852 0.25001 0.25018 0.25065 0.25252 0.25535 0.26831 0.27516 0.29685 0.32324 0.32495 0.32771 0.33221 0.33737 0.35308 0.35936 0.37090 0.39473 0.41841 0.44465 0.45638 0.47610 0.52927 0.56482 0.65613 0.96799 0.97549 0.98296 0.99530 0.99731 RFO step: Lambda=-1.63290269D-07. 1 2 3 0.00227494 0.00000442 0.00000000 0.00000420 0.00000017 0.00000017 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 A33 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 3.64235 2.42706 2.42796 2.43567 2.43552 2.43637 2.42626 2.82371 2.81705 2.81879 2.68165 2.69201 2.85962 2.67340 2.65534 2.67899 2.65153 2.06572 2.07932 2.08635 2.08131 2.19887 2.04090 2.04304 2.16995 2.04661 2.06642 2.18577 2.03298 2.06401 2.00066 2.10667 2.17584 2.04159 2.05923 2.18235 2.12494 2.01658 2.14163 2.15355 2.02201 2.10762 2.08268 2.15815 2.04141 2.09239 2.09646 2.09433 1.95011 1.92536 1.94122 1.89727 1.89521 1.85145 -1.51298 1.62226 1.60073 -1.54721 -2.76576 0.38447 0.39638 -2.73658 -2.54394 0.59681 0.62756 -2.51487 3.11797 -0.01678 -0.02978 3.11866 -3.11348 0.01885 0.03455 -3.11631 -0.30182 1.81081 -2.42289 2.83297 -1.33759 0.71190 -0.04003 -3.13661 3.09465 -0.00192 3.13049 -0.01090 -0.00238 3.13943 0.06618 -3.12256 -3.07453 0.01991 3.12429 -0.01751 -0.01811 3.12327 0.00002 0.00000 -0.00004 0.00000 0.00005 0.00002 0.00004 0.00010 0.00005 0.00011 0.00003 0.00005 0.00002 -0.00002 -0.00005 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00005 -0.00008 0.00002 0.00000 0.00001 -0.00001 -0.00006 0.00001 0.00005 -0.00003 -0.00002 0.00005 0.00009 -0.00009 0.00000 0.00003 -0.00002 -0.00002 -0.00004 0.00005 -0.00001 0.00004 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 0.00000 0.00001 0.00004 0.00002 0.00002 0.00005 0.00000 0.00001 -0.00001 0.00008 0.00004 0.00003 0.00001 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00003 -0.00002 0.00000 0.00002 -0.00009 0.00007 0.00002 -0.00003 0.00008 -0.00004 0.00002 -0.00019 0.00017 -0.00003 -0.00001 0.00004 0.00015 0.00001 -0.00016 0.00006 0.00004 -0.00011 -0.00005 0.00004 0.00000 0.00021 -0.00009 -0.00012 -0.00001 0.00004 0.00006 -0.00006 0.00007 -0.00010 0.00070 0.00064 0.00079 0.00073 0.00054 0.00069 0.00067 0.00083 -0.00117 -0.00116 -0.00136 -0.00135 -0.00009 -0.00002 -0.00027 -0.00020 0.00027 0.00010 0.00046 0.00029 -0.00114 -0.00119 -0.00126 -0.00134 -0.00139 -0.00146 -0.00021 0.00005 -0.00028 -0.00002 -0.00030 -0.00019 -0.00014 -0.00003 0.00027 0.00000 0.00026 -0.00001 0.00008 -0.00003 0.00009 -0.00002 0.00012 -0.00001 -0.00004 -0.00001 0.00005 0.00000 0.00003 0.00033 0.00004 0.00033 -0.00001 -0.00005 -0.00002 -0.00005 -0.00014 0.00003 0.00003 0.00006 0.00003 0.00007 -0.00006 0.00004 -0.00008 0.00004 0.00036 -0.00023 -0.00013 -0.00001 0.00000 0.00000 -0.00017 0.00013 0.00004 -0.00020 0.00005 0.00015 0.00003 -0.00013 0.00010 0.00021 -0.00013 -0.00009 -0.00020 0.00028 -0.00005 0.00004 0.00012 -0.00016 -0.00006 -0.00004 0.00002 -0.00006 0.00010 0.00004 0.00246 0.00262 0.00211 0.00227 0.00028 -0.00003 0.00026 -0.00005 -0.00220 -0.00196 -0.00191 -0.00167 0.00010 -0.00007 0.00006 -0.00012 0.00026 0.00059 0.00031 0.00064 -0.00315 -0.00329 -0.00326 -0.00320 -0.00335 -0.00331 0.00015 -0.00067 0.00033 -0.00050 -0.00020 -0.00032 -0.00051 -0.00063 -0.00002 0.00083 -0.00026 0.00059 -0.00034 -0.00022 -0.00011 0.00001 0.00018 -0.00001 -0.00004 0.00002 0.00007 0.00002 0.00008 0.00033 0.00005 0.00032 0.00007 -0.00001 0.00001 -0.00004 -0.00012 0.00005 0.00001 0.00006 0.00003 0.00009 -0.00009 0.00002 -0.00008 0.00005 0.00027 -0.00017 -0.00010 -0.00004 0.00007 -0.00004 -0.00015 -0.00006 0.00021 -0.00023 0.00004 0.00019 0.00018 -0.00012 -0.00006 0.00028 -0.00008 -0.00019 -0.00025 0.00032 -0.00005 0.00025 0.00003 -0.00028 -0.00007 -0.00001 0.00008 -0.00011 0.00017 -0.00006 0.00316 0.00326 0.00290 0.00300 0.00082 0.00067 0.00093 0.00078 -0.00337 -0.00313 -0.00327 -0.00302 0.00001 -0.00009 -0.00021 -0.00032 0.00053 0.00069 0.00077 0.00093 -0.00429 -0.00448 -0.00452 -0.00454 -0.00473 -0.00477 -0.00006 -0.00063 0.00005 -0.00052 -0.00050 -0.00051 -0.00065 -0.00067 0.00026 0.00083 -0.00001 0.00057 -0.00027 -0.00025 -0.00002 -0.00001 3.64254 2.42705 2.42792 2.43570 2.43559 2.43638 2.42634 2.82404 2.81710 2.81912 2.68172 2.69200 2.85963 2.67337 2.65522 2.67904 2.65154 2.06578 2.07935 2.08644 2.08122 2.19889 2.04082 2.04309 2.17022 2.04645 2.06632 2.18573 2.03305 2.06397 2.00051 2.10661 2.17605 2.04136 2.05927 2.18254 2.12512 2.01646 2.14157 2.15383 2.02193 2.10743 2.08243 2.15847 2.04136 2.09265 2.09649 2.09405 1.95004 1.92535 1.94130 1.89715 1.89538 1.85139 -1.50982 1.62552 1.60362 -1.54421 -2.76495 0.38514 0.39731 -2.73579 -2.54732 0.59369 0.62429 -2.51789 3.11798 -0.01687 -0.02999 3.11834 -3.11295 0.01954 0.03531 -3.11538 -0.30611 1.80632 -2.42741 2.82843 -1.34232 0.70713 -0.04009 -3.13724 3.09470 -0.00244 3.12999 -0.01141 -0.00303 3.13876 0.06644 -3.12173 -3.07454 0.02048 3.12403 -0.01776 -0.01814 3.12326 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000030 0.009469 0.002275 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.446872e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 4 5 6 7 8 9 10 11 11 11 12 13 14 14 16 17 17 17 15 8 8 9 9 10 10 12 13 14 12 13 17 15 16 15 16 18 19 20 21 1.9275 1.2843 1.2848 1.2889 1.2888 1.2893 1.2839 1.4942 1.4907 1.4916 1.4191 1.4245 1.5132 1.4147 1.4051 1.4177 1.4031 1.0931 1.1003 1.1041 1.1014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 3 4 4 5 6 6 7 12 12 13 8 8 11 9 9 11 10 10 15 1 1 12 13 13 14 11 11 11 19 19 20 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 3 12 12 5 13 13 7 14 14 13 17 17 11 15 15 11 16 16 15 16 16 12 14 14 14 18 18 19 20 21 20 21 21 125.9858 116.9349 117.0574 124.3291 117.2623 118.3972 125.2352 116.481 118.259 114.6292 120.7034 124.6663 116.9744 117.9851 125.0394 121.7503 115.5413 122.7065 123.3896 115.8526 120.7578 119.3287 123.6527 116.9644 119.8853 120.1183 119.9964 111.733 110.3148 111.2237 108.7053 108.5878 106.0803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-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 2 2 3 3 4 4 5 5 6 6 7 7 13 13 17 17 12 12 17 17 12 12 12 13 13 13 8 8 11 11 9 9 11 11 10 10 16 16 10 10 15 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 13 13 13 13 17 17 17 17 17 17 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 11 15 11 15 11 16 11 16 15 16 15 16 8 15 8 15 9 16 9 16 19 20 21 19 20 21 1 14 1 14 14 18 14 18 1 12 1 12 13 18 13 -86.6875 92.9488 91.7149 -88.6488 -158.4665 22.0285 22.7107 -156.7943 -145.7572 34.1948 35.9563 -144.0917 178.6464 -0.9614 -1.7063 178.686 -178.3894 1.0798 1.9793 -178.5515 -17.2933 103.7516 -138.8215 162.317 -76.6382 40.7887 -2.2937 -179.7144 177.3105 -0.1102 179.3637 -0.6244 -0.1361 179.8758 3.7921 -178.9094 -176.1576 1.1409 179.0088 -1.0031 -1.0378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 301.9953999999999 AuxInfo=1/0/N:17,16,11,13,14,15,12,1,9,10,8,4,5,6,7,2,3/E:(12,13)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.1,13.1,14.1,15.1,16.1,17.1/rA:21BrO1O1O1O1O1O1NNNC3C3C3C3C3C3CHHHH/rB:;;;;;;s2s3;s4s5;s6s7;;s8s11;s9s11;s10;s1s12s14;s13s14;s11;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.228882 0.000000 3.288958 2.169776 0.000000 6.741705 6.713908 6.699756 0.000000 6.823293 5.805579 5.830818 2.161971 0.000000 4.112089 6.203287 6.518182 5.032719 6.344565 0.000000 3.007137 5.802073 5.521254 5.920682 6.919490 2.168400 0.000000 2.860179 1.211036 1.210752 6.106101 5.286492 5.806714 5.163009 0.000000 6.138200 5.689353 5.694590 1.217214 1.216018 5.208681 5.863861 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1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.21756 0.80588 1.02966 1.27434 1.35859 0.20138 0.37229 0.49033 0.01609 0.02725 0.01618 1.13264 0.85883 0.98983 0.90201 1.04082 1.28319 1.01200 0.33281 0.36414 0.19278 1.13264 0.85883 0.98986 0.90221 1.03793 1.27889 1.01917 0.33160 0.36135 0.19711 1.13260 0.85891 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0.000000 4.470791 6.606463 6.795905 4.840036 6.157211 0.000000 3.049532 6.071905 5.751206 6.032511 7.093473 2.284885 0.000000 3.081751 1.284344 1.284821 6.094829 5.256375 6.061440 5.341889 0.000000 6.241142 5.618374 5.692426 1.288902 1.288820 5.005002 5.964398 5.028535 0.000000 3.327410 5.715391 5.673891 4.952758 6.029281 1.289271 1.283921 5.054488 4.895949 0.000000 4.259767 3.184326 3.225911 3.657219 2.891401 5.034284 5.130407 2.483977 2.546868 4.362699 0.000000 2.896154 2.370854 2.372790 4.752806 4.279850 4.738567 4.334262 1.494244 3.792380 3.817831 1.419067 0.000000 4.752968 4.438520 4.483619 2.375658 2.389714 4.154460 4.745050 3.759937 1.490718 3.760234 1.424549 2.393327 0.000000 2.958592 4.496909 4.478953 4.121795 4.785972 2.366910 2.384730 3.779225 3.756012 1.491641 2.874069 2.414530 2.430632 0.000000 1.927451 3.244349 3.213087 4.996632 5.096790 3.618692 2.967421 2.493597 4.316110 2.561689 2.514037 1.414705 2.828357 1.417661 0.000000 4.260273 4.978292 4.997202 2.728877 3.588362 2.772959 3.540918 4.271531 2.450095 2.453381 2.483336 2.777372 1.405147 1.403130 2.452161 0.000000 5.419118 3.344374 3.395091 4.303405 2.774068 6.521938 6.608653 2.869928 3.070112 5.875460 1.513243 2.548833 2.602219 4.386302 3.882231 3.893378 0.000000 5.124639 6.044612 6.068992 2.385520 3.861189 2.476650 3.790722 5.364591 2.626988 2.630083 3.466216 3.870468 2.170455 2.167338 3.440987 1.093132 4.771056 0.000000 5.315531 2.884421 2.667415 5.323439 3.856069 7.147647 6.915336 2.408044 4.124731 6.350522 2.175710 2.673813 3.486775 4.874558 4.080259 4.645083 1.100329 5.608737 0.000000 5.950301 3.503662 4.157085 4.550011 2.646381 6.870602 7.206902 3.420690 3.265961 6.363835 2.160762 3.167271 3.034962 4.898253 4.449061 4.330967 1.104051 5.134708 1.791323 0.000000 6.242054 4.405883 4.101420 3.965033 2.424490 6.939990 7.104059 3.806269 2.851362 6.353200 2.170170 3.373394 2.831235 4.904118 4.605352 4.190061 1.101380 4.917625 1.787835 1.762266 0.000000 0.4760321 0.3087543 0.1965525 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= 173 173 173 173 173 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 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= 5995 NPrTT= 31479 LenC2= 5407 LenP2D= 18512. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 179 RedAO= T EigKep= 2.72D-04 NBF= 179 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 179 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= 173 173 173 173 173 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -896.144118244560 -896.049107509737 0.095010734823 -896.682150882720 -0.633043372983 -896.697085633532 -0.014934750811 -896.709025034157 -0.011939400626 -896.753884838193 -0.044859804036 -896.755804206718 -0.001919368525 -896.755887409001 -0.000083202283 -896.755964236552 -0.000076827550 -896.755983361157 -0.000019124606 -896.755983935826 -0.000000574668 -896.755984052650 -0.000000116824 -896.755984051419 0.000000001231 -896.755984057201 -0.000000005783 -896.755984057468 -0.000000000266 -896.755984057453 0.000000000015 -896.755984057453 0.000000000000 -896.755984057 17 8.859932962961e+02 -4.472346750168e+03 1.501191055196e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=132806878. IVT= 116863 IEndB= 116863 NGot= 402653184 MDV= 272762217 LenX= 272762217 LenY= 272729735 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= 16110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -5.04222723e-01 -4.52691099e-01 -4.52808859e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 0.031156819 -0.008159554 0.002116120 0.005380596 -0.044329243 0.092699574 0.008253664 -0.045659021 -0.092257834 0.003076447 0.098652252 -0.005274684 -0.084295559 -0.050601335 0.004391906 0.001099125 0.074748285 0.070365807 0.073138486 -0.021470411 -0.068606548 -0.031508384 0.074912769 -0.000982011 0.065990232 -0.031892337 0.000823586 -0.069673166 -0.035691818 -0.001556898 0.003731773 -0.000525808 0.000066273 -0.004365007 0.012993735 -0.000079241 0.017801969 -0.005435998 0.000054217 -0.009534735 -0.004018273 -0.000877341 0.001641259 -0.001649348 -0.001195188 0.002034724 0.015476339 0.001144744 -0.028150231 -0.017953916 -0.001070564 -0.000083195 -0.007618646 -0.000005880 0.006987319 -0.000930438 0.000256422 0.003424944 -0.000245893 -0.002944563 0.003892922 -0.000601343 0.002932103 0.098652252 0.036316686 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -896.804679894429 -896.805248863603 -0.000568969174 -896.805244156529 0.000004707073 -896.805238040711 0.000006115819 -896.805251585405 -0.000013544694 -896.805255725793 -0.000004140388 -896.805256383819 -0.000000658026 -896.805256389105 -0.000000005286 -896.805256389583 -0.000000000478 -896.805256389657 -0.000000000074 -896.805256389635 0.000000000022 -896.805256389644 -0.000000000010 -896.805256390 12 8.843578074664e+02 -4.424573363174e+03 1.478595241955e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=132806878. IVT= 116863 IEndB= 116863 NGot= 402653184 MDV= 272762217 LenX= 272762217 LenY= 272729735 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= 16110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.853953 -18.853743 -18.841781 -18.839585 -18.839270 -18.838590 -14.260442 -14.251929 -14.251414 -10.049382 -10.036455 -10.035756 -10.030576 -10.019712 -9.996694 -9.944342 -1.162741 -1.151658 -1.150329 -1.008201 -0.996927 -0.994922 -0.898992 -0.834664 -0.820550 -0.787541 -0.735138 -0.713397 -0.690199 -0.653538 -0.583240 -0.580380 -0.550260 -0.536913 -0.519226 -0.513603 -0.503809 -0.499021 -0.491170 -0.486754 -0.484782 -0.474040 -0.462002 -0.436360 -0.425033 -0.410657 -0.402412 -0.390776 -0.346316 -0.323504 -0.318510 -0.316191 -0.305144 -0.303268 -0.299817 -0.293670 -0.292226 -0.286365 -0.278688 -0.272365 -0.269765 -0.178613 -0.176942 -0.172072 -0.116739 -0.107728 -0.099315 -0.004957 0.012386 0.026952 0.032401 0.037437 0.042113 0.050805 0.070061 0.098881 0.101184 0.107102 0.115978 0.120510 0.126967 0.142539 0.155792 0.169509 0.187281 0.194020 0.198915 0.203693 0.210593 0.236280 0.241516 0.258427 0.268632 0.275371 0.291694 0.297795 0.307090 0.311475 0.320125 0.327177 0.332973 0.344600 0.360519 0.364322 0.371259 0.394015 0.418676 0.422677 0.429305 0.441997 0.478248 0.486535 0.489367 0.492654 0.507840 0.512399 0.515430 0.527927 0.536544 0.564289 0.566758 0.578521 0.599722 0.617852 0.634080 0.650093 0.661935 0.668303 0.673693 0.686179 0.689085 0.696938 0.720495 0.741011 0.751944 0.756561 0.768833 0.773191 0.806379 0.841888 0.873857 0.891474 0.913393 0.923421 0.961004 0.985398 1.012135 1.050745 1.068966 1.087451 1.142852 1.219473 1.267131 1.316796 1.324112 1.342352 1.522802 1.524583 1.629485 1.642173 1.689583 1.711793 8.062310 22.181608 22.486358 22.503994 22.577170 22.601549 22.618572 22.729067 31.255892 31.304873 31.306092 41.410317 41.415807 41.448076 41.473048 41.503998 41.512803 29.116252 29.116323 29.116401 29.116448 29.116625 29.116553 22.046902 22.046881 22.046903 15.956266 15.952958 15.953706 15.953496 15.955234 15.952313 15.955035 2.506103 2.502253 2.499039 2.835689 2.819567 2.817649 1.554637 1.299696 1.844757 1.379669 1.688668 2.120196 1.876516 1.729502 2.266294 2.173997 1.656400 2.512916 2.080498 1.973893 1.868873 1.922611 2.541198 1.659670 1.963099 2.376878 2.234919 1.164371 1.310510 1.419281 1.096684 1.215784 1.143254 1.525431 2.000004 1.933227 2.473454 2.406778 2.123814 1.817977 2.359238 1.867802 2.331436 2.397128 2.369247 2.404409 2.825034 2.596098 1.839720 1.738277 1.946787 2.956124 1.930195 2.475506 1.502720 0.641014 2.219874 1.530545 1.615245 1.995434 2.033373 1.687293 2.054194 2.238187 1.652602 1.779580 2.283915 2.597542 2.954703 2.779888 2.289253 1.611616 1.939057 1.699520 1.646631 1.821291 1.504636 1.704865 1.519479 1.803524 2.192399 1.600924 1.623009 2.217994 2.973958 2.282686 1.811370 1.748406 1.559007 1.513470 2.179750 2.036199 1.283283 1.928380 2.208029 2.165283 2.294871 2.627550 2.910084 2.530773 2.203216 2.272623 2.893178 2.301425 2.493557 2.355953 2.448307 2.479303 2.247605 2.490410 2.354846 2.385359 2.428527 2.336291 2.275320 2.406634 2.311064 2.307310 2.442455 2.392463 2.282638 2.375565 2.414442 2.531702 2.325149 2.596526 2.832582 2.708476 2.769879 2.942179 2.878081 3.007231 2.943915 2.646678 2.886650 3.260308 3.187375 3.716339 3.457073 3.659532 4.964564 4.900820 5.244039 5.212020 5.323607 5.310954 3.580631 57.403406 57.409061 57.407832 57.399119 57.383476 57.395084 57.383848 80.065447 80.067233 80.067051 105.851623 105.851102 105.845790 105.840969 105.839304 105.838622 8.843578074664D+02 PT3910.300S 2017-11-28T03:06:05.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br O O O O O O N N N C C C C C C C H H H H 0.190465 -0.109050 -0.109585 -0.159564 -0.160349 -0.138613 -0.124818 -0.040953 0.034249 -0.005472 0.271526 0.443714 0.271569 0.652918 -0.736696 -0.595921 -0.791559 0.320251 0.243444 0.274525 0.269919 0.00000 -18.83859 -14.26044 -14.25193 -14.25141 -10.04938 -10.03645 -10.03576 -10.03058 -10.01971 -9.99669 -9.94434 -1.16274 -1.15166 -1.15033 -1.00820 -0.99693 -0.99492 -0.89899 -0.83466 -0.82055 -0.78754 -0.73514 -0.71340 -0.69020 -0.65354 -0.58324 -0.58038 -0.55026 -0.53691 -0.51923 -0.51360 -0.50381 -0.49902 -0.49117 -0.48675 -0.48478 -0.47404 -0.46200 -0.43636 -0.42503 -0.41066 -0.40241 -0.39078 -0.34632 -0.32350 -0.31851 -0.31619 -0.30514 -0.30327 -0.29982 -0.29367 -0.29223 -0.28636 -0.27869 -0.27236 -0.26977 -0.17861 -0.17694 -0.17207 -0.11674 -0.10773 -0.09931 -0.00496 0.01239 0.02695 0.03240 0.03744 0.04211 0.05080 0.07006 0.09888 0.10118 0.10710 0.11598 0.12051 0.12697 0.14254 0.15579 0.16951 0.18728 0.19402 0.19892 0.20369 0.21059 0.23628 0.24152 0.25843 0.26863 0.27537 0.29169 0.29779 0.30709 0.31147 0.32013 0.32718 0.33297 0.34460 0.36052 0.36432 0.37126 0.39401 0.41868 0.42268 0.42930 0.44200 0.47825 0.48653 0.48937 0.49265 0.50784 0.51240 0.51543 0.52793 0.53654 0.56429 0.56676 0.57852 0.59972 0.61785 0.63408 0.65009 0.66194 0.66830 0.67369 0.68618 0.68908 0.69694 0.72049 0.74101 0.75194 0.75656 0.76883 0.77319 0.80638 0.84189 0.87386 0.89147 0.91339 0.92342 0.96100 0.98540 1.01213 1.05075 1.06897 1.08745 1.14285 1.21947 1.26713 1.31680 1.32411 1.34235 1.52280 1.52458 1.62948 1.64217 1.68958 1.71179 8.06231 22.18161 22.48636 22.50399 22.57717 22.60155 22.61857 22.72907 31.25589 31.30487 31.30609 41.41032 41.41581 41.44808 41.47305 41.50400 41.51280 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 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5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.21967 0.80101 1.00590 1.27611 1.35510 0.20785 0.38901 0.49816 0.01514 0.02400 0.01592 1.13282 0.85871 0.99924 0.93014 1.01632 1.27617 0.97544 0.34522 0.38585 0.21753 1.13282 0.85872 0.99916 0.92946 1.01387 1.28109 0.97286 0.34569 0.38972 0.21625 1.13278 0.85879 0.99457 0.93183 1.36118 0.89069 1.02809 0.43869 0.19137 0.34544 1.13278 0.85879 0.99354 0.93536 1.03243 1.22953 1.02027 0.26260 0.36169 0.34775 1.13279 0.85878 0.99565 0.93155 1.31700 0.94961 1.00983 0.42724 0.23089 0.31476 1.13280 0.85875 0.99658 0.93538 0.99545 1.27170 1.00696 0.24184 0.40339 0.31153 1.15966 0.83052 0.88894 0.68383 0.97029 0.99726 0.94197 0.32709 0.17795 0.06013 1.15966 0.83048 0.89363 0.64924 0.98449 0.96116 0.96404 0.16126 0.10708 0.27853 1.15965 0.83050 0.89280 0.64768 0.97799 0.97182 0.96295 0.16230 0.17033 0.22449 1.17444 0.81385 0.76428 0.41549 0.91625 0.91251 0.73501 -0.03781 -0.10131 0.17993 1.17434 0.81383 0.76080 0.37069 0.93449 0.77522 0.87111 -0.33417 -0.05312 0.19309 1.17435 0.81387 0.75941 0.42234 0.81659 0.90882 0.85627 -0.07844 -0.21500 0.22285 1.17433 0.81394 0.76114 0.36888 0.85039 0.87605 0.86028 -0.19965 -0.33223 0.19754 1.17444 0.81391 0.73249 0.81708 0.83895 0.90430 0.80291 0.05716 0.27764 0.27035 1.17435 0.81392 0.75742 0.60835 0.90031 0.98974 0.73318 0.23353 0.17324 0.18477 1.17415 0.81430 0.72369 0.73679 0.88653 0.91150 0.94926 0.14125 0.18326 0.22757 0.49546 0.17164 0.50958 0.24771 0.49991 0.21683 0.50266 0.23598 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 O O O O O N N N C C C C C C C H H H H 0.192125 -0.137430 -0.139615 -0.173413 -0.174733 -0.168088 -0.154368 -0.037635 0.010424 -0.000516 0.227371 0.493729 0.318937 0.629340 -0.689232 -0.568817 -0.748309 0.332904 0.242714 0.283259 0.261355 0.00000 -3.56397954e-01 -6.42225246e-01 -2.18750910e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9059 -1.6324 -0.0556 1.8677 -115.8714 -123.3729 -107.4514 1.6269 2.6542 -0.6660 -0.3062 -7.8076 8.1138 1.6269 2.6542 -0.6660 -45.4130 50.0363 -11.5959 -30.5327 -57.4573 -1.1851 -28.5177 23.1628 -7.5500 -7.1736 -3096.8602 -2666.9500 -238.1686 62.8008 31.7775 95.7848 -20.0951 -27.9226 -10.4218 -943.6149 -516.0111 -475.2664 -3.5632 -29.6453 31.0628 0 -896.8052564 5.834E-9 4.285E-5 -0.2276425,-5.8047936,6.032436,1.2095893,1.9733295,-0.4951192 C01 [X(C7H4Br1N3O6)] -0.356398 -0.6422252 -0.0218751 @ 0.000010113 -0.000027163 0.000001603 -0.000009651 0.000002809 0.000002433 0.000001900 0.000014706 0.000035772 0.000049651 -0.000005388 -0.000015389 -0.000036827 -0.000040719 0.000010300 -0.000010862 0.000031426 -0.000004330 0.000028844 -0.000011357 -0.000018022 0.000027676 -0.000119422 -0.000040228 -0.000047147 0.000090603 0.000022133 0.000042718 0.000072765 0.000035186 -0.000048173 -0.000062348 0.000005274 0.000047483 0.000167312 0.000015625 0.000085401 0.000009307 -0.000010768 -0.000057268 -0.000082363 -0.000001200 -0.000016873 0.000032083 0.000001809 -0.000085439 -0.000052355 -0.000015098 0.000005356 -0.000032730 -0.000037674 0.000010261 0.000016271 -0.000002047 -0.000000666 0.000000608 -0.000002181 -0.000000612 -0.000006917 0.000002479 0.000004115 0.000002871 0.000014323 301.9953999999999 AuxInfo=1/0/N:17,16,11,13,14,15,12,1,9,10,8,4,5,6,7,2,3/E:(12,13)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.1,13.1,14.1,15.1,16.1,17.1/rA:21BrO1O1O1O1O1O1NNNC3C3C3C3C3C3CHHHH/rB:;;;;;;s2s3;s4s5;s6s7;;s8s11;s9s11;s10;s1s12s14;s13s14;s11;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000219376 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H4BrN3O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 301.9953999999999 0 1 AuxInfo=1/0/N:17,16,11,13,14,15,12,1,9,10,8,4,5,6,7,2,3/E:(12,13)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.1,13.1,14.1,15.1,16.1,17.1/rA:21BrO1O1O1O1O1O1NNNC3C3C3C3C3C3CHHHH/rB:;;;;;;s2s3;s4s5;s6s7;;s8s11;s9s11;s10;s1s12s14;s13s14;s11;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12682.inp" -scrdir="/scratch/" chk=000219376-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 000219376 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 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| 0.000266 0.000063 0.022743 0.006806 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.753877e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1164.8150811132 179 419 179 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 301.9953999999999 AuxInfo=1/0/N:17,16,11,13,14,15,12,1,9,10,8,4,5,6,7,2,3/E:(12,13)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.1,13.1,14.1,15.1,16.1,17.1/rA:21BrO1O1O1O1O1O1NNNC3C3C3C3C3C3CHHHH/rB:;;;;;;s2s3;s4s5;s6s7;;s8s11;s9s11;s10;s1s12s14;s13s14;s11;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.554213 0.000000 3.529042 2.288998 0.000000 6.896761 6.765103 6.691970 0.000000 6.974595 5.668229 5.934357 2.279459 0.000000 4.470791 6.606462 6.795904 4.840035 6.157211 0.000000 3.049532 6.071905 5.751206 6.032511 7.093472 2.284885 0.000000 3.081751 1.284343 1.284821 6.094829 5.256375 6.061440 5.341890 0.000000 6.241143 5.618374 5.692427 1.288902 1.288820 5.005002 5.964398 5.028535 0.000000 3.327410 5.715391 5.673891 4.952758 6.029281 1.289271 1.283921 5.054489 4.895949 0.000000 4.259767 3.184327 3.225911 3.657219 2.891400 5.034284 5.130407 2.483977 2.546868 4.362700 0.000000 2.896154 2.370853 2.372790 4.752805 4.279850 4.738567 4.334262 1.494244 3.792380 3.817831 1.419068 0.000000 4.752969 4.438520 4.483620 2.375657 2.389714 4.154460 4.745050 3.759937 1.490718 3.760235 1.424549 2.393328 0.000000 2.958592 4.496909 4.478953 4.121795 4.785972 2.366911 2.384730 3.779225 3.756013 1.491642 2.874069 2.414530 2.430633 0.000000 1.927451 3.244349 3.213087 4.996632 5.096790 3.618692 2.967421 2.493597 4.316111 2.561690 2.514037 1.414704 2.828357 1.417661 0.000000 4.260273 4.978291 4.997201 2.728876 3.588362 2.772960 3.540918 4.271530 2.450095 2.453382 2.483335 2.777371 1.405146 1.403130 2.452160 0.000000 5.419117 3.344374 3.395090 4.303405 2.774068 6.521938 6.608653 2.869927 3.070113 5.875461 1.513243 2.548833 2.602219 4.386302 3.882231 3.893377 0.000000 5.124639 6.044611 6.068992 2.385520 3.861188 2.476650 3.790722 5.364591 2.626989 2.630083 3.466216 3.870468 2.170455 2.167338 3.440987 1.093132 4.771056 0.000000 5.315530 2.884421 2.667414 5.323439 3.856069 7.147648 6.915336 2.408043 4.124731 6.350522 2.175711 2.673813 3.486776 4.874558 4.080258 4.645082 1.100329 5.608738 0.000000 5.950301 3.503661 4.157085 4.550011 2.646381 6.870602 7.206902 3.420690 3.265961 6.363836 2.160762 3.167271 3.034962 4.898253 4.449061 4.330966 1.104051 5.134708 1.791324 0.000000 6.242054 4.405883 4.101420 3.965033 2.424491 6.939990 7.104059 3.806269 2.851362 6.353201 2.170170 3.373394 2.831235 4.904118 4.605352 4.190061 1.101381 4.917625 1.787836 1.762266 0.000000 C7H4BrN3O6 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 0 301.9953999999999 AuxInfo=1/0/N:17,16,11,13,14,15,12,1,9,10,8,4,5,6,7,2,3/E:(12,13)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.1,13.1,14.1,15.1,16.1,17.1/rA:21BrO1O1O1O1O1O1NNNC3C3C3C3C3C3CHHHH/rB:;;;;;;s2s3;s4s5;s6s7;;s8s11;s9s11;s10;s1s12s14;s13s14;s11;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;; 0.4760321 0.3087543 0.1965525 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= 5995 NPrTT= 31479 LenC2= 5407 LenP2D= 18512. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 179 RedAO= T EigKep= 2.72D-04 NBF= 179 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 179 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= 173 173 173 173 173 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -896.123676318187 -896.337414590613 -0.213738272426 -896.651984967280 -0.314570376666 -890.916786680430 5.735198286850 -896.183941749297 -5.267155068867 -896.717536616308 -0.533594867011 -896.563400832309 0.154135783999 -896.790460037889 -0.227059205580 -896.794782723537 -0.004322685648 -896.804417615600 -0.009634892063 -896.804994144638 -0.000576529038 -896.805219851520 -0.000225706882 -896.805275890788 -0.000056039268 -896.805277475813 -0.000001585025 -896.805277729083 -0.000000253270 -896.805277772769 -0.000000043686 -896.805277774748 -0.000000001979 -896.805277774916 -0.000000000168 -896.805277774975 -0.000000000060 -896.805277774954 0.000000000021 -896.805277774947 0.000000000007 -896.805277775 21 8.843577348151e+02 -4.424573226015e+03 1.478595132311e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=132807166. IVT= 117151 IEndB= 117151 NGot= 939524096 MDV= 809632841 LenX= 809632841 LenY= 809600359 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= 16110 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= 939523703 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=132696691. 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= 16110 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. 63 vectors produced by pass 0 Test12= 1.09D-14 1.52D-09 XBig12= 6.37D+02 9.14D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.09D-14 1.52D-09 XBig12= 9.08D+02 1.01D+01. 63 vectors produced by pass 2 Test12= 1.09D-14 1.52D-09 XBig12= 2.56D+00 3.43D-01. 63 vectors produced by pass 3 Test12= 1.09D-14 1.52D-09 XBig12= 7.99D-03 9.34D-03. 62 vectors produced by pass 4 Test12= 1.09D-14 1.52D-09 XBig12= 3.53D-06 1.63D-04. 27 vectors produced by pass 5 Test12= 1.09D-14 1.52D-09 XBig12= 7.40D-10 2.12D-06. 3 vectors produced by pass 6 Test12= 1.09D-14 1.52D-09 XBig12= 1.54D-13 6.67D-08. 1 vectors produced by pass 7 Test12= 1.09D-14 1.52D-09 XBig12= 3.87D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 345 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.594 -0.860 166.658 -5.123 1.675 77.699 441.257 14.394 388.948 -48.332 11.692 229.408 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1231.900S 2017-11-28T03:11:24.000+01:00 -18.85394 -18.85374 -18.84178 -18.83958 -18.83927 -18.83860 -14.26044 -14.25193 -14.25141 -10.04939 -10.03646 -10.03576 -10.03058 -10.01972 -9.99670 -9.94434 -1.16274 -1.15166 -1.15033 -1.00820 -0.99693 -0.99492 -0.89900 -0.83467 -0.82055 -0.78755 -0.73514 -0.71340 -0.69020 -0.65354 -0.58324 -0.58038 -0.55026 -0.53691 -0.51922 -0.51360 -0.50381 -0.49902 -0.49117 -0.48676 -0.48478 -0.47404 -0.46200 -0.43636 -0.42504 -0.41066 -0.40241 -0.39077 -0.34632 -0.32350 -0.31851 -0.31619 -0.30515 -0.30326 -0.29982 -0.29367 -0.29223 -0.28637 -0.27869 -0.27237 -0.26977 -0.17861 -0.17694 -0.17207 -0.11674 -0.10774 -0.09932 -0.00496 0.01239 0.02696 0.03240 0.03745 0.04213 0.05081 0.07006 0.09889 0.10119 0.10711 0.11599 0.12052 0.12698 0.14254 0.15580 0.16951 0.18728 0.19401 0.19891 0.20371 0.21060 0.23628 0.24154 0.25842 0.26864 0.27540 0.29170 0.29778 0.30709 0.31145 0.32013 0.32719 0.33297 0.34459 0.36052 0.36431 0.37129 0.39403 0.41866 0.42268 0.42931 0.44199 0.47826 0.48652 0.48937 0.49266 0.50784 0.51239 0.51543 0.52792 0.53656 0.56430 0.56676 0.57853 0.59973 0.61785 0.63408 0.65008 0.66195 0.66830 0.67369 0.68618 0.68907 0.69692 0.72050 0.74101 0.75193 0.75655 0.76885 0.77319 0.80638 0.84187 0.87387 0.89145 0.91339 0.92342 0.96099 0.98540 1.01208 1.05078 1.06893 1.08746 1.14288 1.21949 1.26714 1.31682 1.32415 1.34239 1.52281 1.52458 1.62950 1.64220 1.68958 1.71180 8.06228 22.18160 22.48635 22.50399 22.57717 22.60154 22.61857 22.72906 31.25590 31.30487 31.30609 41.41032 41.41581 41.44808 41.47306 41.50400 41.51280 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 O O O O O N N N C C C C C C C H H H H 0.192167 -0.137456 -0.139621 -0.173416 -0.174732 -0.168093 -0.154374 -0.037614 0.010415 -0.000499 0.227405 0.493845 0.318956 0.629150 -0.689279 -0.568778 -0.748200 0.332886 0.242694 0.283225 0.261318 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br O O O O O O N N N C C C C C C C 0.192167 -0.137456 -0.139621 -0.173416 -0.174732 -0.168093 -0.154374 -0.037614 0.010415 -0.000499 0.227405 0.493845 0.318956 0.629150 -0.689279 -0.235892 0.039037 0.00000 1.00325197e-01 -7.27734871e-01 8.89160393e-03 2.00594120e+02 -8.60031246e-01 1.66657775e+02 -5.12291013e+00 1.67504887e+00 7.76986024e+01 -4.3273 0.0004 0.0006 0.0008 5.0466 7.0613 36.7689 42.7095 46.5278 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 36.7624 42.7011 46.5248 50.1252 73.8433 115.9281 138.5878 150.3981 155.9500 166.3349 196.3560 234.7867 279.2070 292.1399 311.5366 352.6482 369.9220 392.2161 424.8993 513.8314 528.8306 568.5823 603.2708 648.5930 680.0988 686.0335 722.0894 728.7602 741.1354 747.6065 793.1372 856.0503 911.5496 945.4616 1033.3806 1035.2946 1115.7134 1164.1536 1199.0726 1208.8875 1216.0475 1242.8818 1332.8574 1368.8891 1383.8170 1392.7960 1396.8319 1407.4976 1428.1004 1450.1325 1480.4983 1556.1259 1591.3735 3012.7845 3095.9781 3126.8892 3185.1502 8.9623 15.9993 15.4547 18.6134 4.5896 6.5072 11.2083 1.3357 7.1899 14.6098 7.7030 22.7501 7.9970 7.4969 8.9108 6.7195 5.4824 5.7707 7.2329 7.7603 6.8648 7.5874 8.5659 7.3002 8.9993 11.4518 7.1553 8.8608 13.8927 5.5001 7.9279 8.7263 7.7777 1.6010 1.5130 1.5383 5.3280 3.2092 12.8455 13.2987 2.6326 13.8669 7.1518 7.0588 8.4313 7.6930 4.3831 1.8407 2.8038 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