Gaussian 09 GINC-KIMIK2131 CBGUSER 000089071 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 322.0693999999998 0 1 AuxInfo=1/0/N:13,14,19,12,18,15,20,10,7,6,11,17,8,9,16,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.1/rA:30BrOOO1N2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s5s6;s2s8;s7;s1s9s10;s6;s7;s12;s5s14;s2s4;s3s16;s17;s18;s3s19;s10;s12;s13;s13;s13;s14;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4088.inp" -scrdir="/scratch/" chk=000089071.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000089071 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 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 3 4 5 5 6 6 6 7 7 8 9 10 10 12 12 13 13 13 14 14 15 16 17 18 18 19 19 20 11 9 16 17 20 16 8 15 7 8 12 10 13 9 11 11 21 14 22 23 24 25 15 26 27 17 18 19 28 20 29 30 1.8965 1.3694 1.3936 1.331 1.3588 1.222 1.3465 1.3527 1.4052 1.4105 1.4014 1.392 1.497 1.3922 1.3971 1.3894 1.0875 1.3875 1.0866 1.0958 1.095 1.0951 1.38 1.0837 1.085 1.4852 1.3351 1.4152 1.0804 1.3754 1.0805 1.0804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 9 17 8 7 7 8 6 6 10 5 5 6 2 2 8 7 7 11 1 1 9 6 6 14 7 7 7 23 23 24 12 12 15 5 5 14 2 2 4 3 3 16 17 17 19 18 18 20 3 3 19 2 3 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 16 20 15 8 12 12 10 13 13 6 9 9 8 11 11 11 21 21 9 10 10 14 22 22 23 24 25 24 25 25 15 26 26 14 27 27 4 17 17 16 18 18 19 28 28 20 29 29 19 30 30 114.0302 104.2561 118.2149 120.3299 121.5819 118.0883 120.3977 122.0606 117.5417 121.8435 120.0887 118.0677 118.644 119.7382 121.6177 119.5784 120.2832 120.1385 121.3027 118.6887 120.0086 120.199 122.0378 117.7632 112.0052 110.5774 110.5697 106.9571 106.9488 109.6463 117.5304 121.1898 121.2798 124.1239 115.0545 120.8216 125.9076 110.9059 123.1847 115.5139 114.919 129.5671 104.1317 128.6858 127.1825 106.1266 127.6037 126.2697 110.5665 115.6429 133.7906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D65 D66 D67 D68 D69 D70 16 16 9 9 20 20 17 17 15 15 8 8 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 6 10 10 10 5 5 6 6 2 2 8 8 7 7 21 21 6 6 22 22 12 12 26 26 2 2 4 4 3 3 16 16 17 17 28 28 18 18 29 29 2 2 2 2 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 9 9 16 16 17 17 20 20 8 8 15 15 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 13 13 13 13 13 13 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 8 11 4 17 16 18 19 30 6 9 14 27 10 13 10 13 5 9 5 9 14 22 14 22 11 21 11 21 23 24 25 23 24 25 2 11 2 11 1 10 1 10 1 9 1 9 15 26 15 26 5 27 5 27 3 18 3 18 19 28 19 28 20 29 20 29 3 30 3 30 -89.9976 90.0794 0.465 179.9977 -179.982 -0.0003 -0.0092 179.9917 -0.007 -179.9984 0.0113 -179.9879 0.0106 179.953 -180.0 -0.0575 179.998 -0.0104 0.0082 179.9998 179.9971 0.0092 -0.0132 179.9989 -0.0146 179.9898 -179.9596 0.0447 179.9974 -60.811 60.8214 -0.0586 119.133 -119.2346 0.0849 -179.9935 -179.9068 0.0148 -0.093 179.9016 179.9863 -0.0191 -179.9866 0.0186 0.009 -179.9857 0.0168 -179.9997 -179.9948 -0.0113 -0.0162 179.9829 -179.9996 -0.0005 -179.571 0.4505 -0.0233 179.9982 0.009 -179.9935 179.9876 -0.0148 -0.0138 -179.9975 179.9886 0.0049 0.0146 -179.9865 179.9985 -0.0025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 180 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 30 30 30 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= 9730 NPrTT= 50205 LenC2= 8613 LenP2D= 28231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 221 RedAO= T EigKep= 2.31D-04 NBF= 221 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 221 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00552 0.00806 0.00998 0.01586 0.01964 0.02002 0.02048 0.02064 0.02117 0.02144 0.02165 0.02169 0.02192 0.02201 0.02213 0.02243 0.02287 0.02327 0.02336 0.02364 0.02376 0.02411 0.02688 0.03769 0.06354 0.07146 0.07218 0.14012 0.15936 0.15998 0.16000 0.16000 0.16000 0.16003 0.16026 0.16036 0.16167 0.18386 0.19533 0.22143 0.22950 0.23492 0.23607 0.24359 0.24906 0.24926 0.24958 0.24996 0.25013 0.25041 0.25417 0.27644 0.29917 0.32680 0.33005 0.34176 0.34235 0.34288 0.35112 0.35195 0.35395 0.35544 0.35576 0.35942 0.35983 0.36384 0.38868 0.42375 0.43873 0.44302 0.44517 0.45609 0.45852 0.46172 0.46993 0.47501 0.48266 0.51038 0.51342 0.51677 0.53550 0.54492 0.54995 0.93194 RFO step: Lambda=-1.31599957D-06. 1 2 3 0.00272331 0.00000682 0.00000000 0.00000211 0.00000037 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 D65 D66 D67 D68 D69 D70 3.68254 2.65499 2.72468 2.67040 2.63774 2.34611 2.61652 2.54275 2.72653 2.73539 2.70847 2.64374 2.86730 2.72238 2.63509 2.69691 2.06753 2.63936 2.06830 2.08283 2.09104 2.09093 2.70286 2.06767 2.07174 2.75948 2.63108 2.72129 2.05439 2.62673 2.05562 2.05337 2.05802 1.85363 2.05499 2.09699 2.14997 2.03622 2.07013 2.11447 2.09858 2.14981 2.05125 2.08210 2.09033 2.10654 2.08358 2.11861 2.09387 2.07065 2.09502 2.07359 2.11456 2.09315 2.09031 2.09973 1.93585 1.94963 1.94696 1.87842 1.87795 1.87151 2.07533 2.11791 2.08993 2.15656 2.02638 2.10024 2.15885 1.87955 2.24378 2.04411 1.91282 2.32624 1.86845 2.18187 2.23286 1.86119 2.21834 2.20365 1.92868 2.01691 2.33759 -1.12066 2.10077 -0.29018 2.89596 3.13838 0.00123 -0.00140 3.14127 -0.02044 3.12913 -0.00080 -3.14086 -0.00042 3.14036 -3.13643 0.00435 -3.11049 0.02299 0.02587 -3.12383 3.12598 -0.01499 -0.01021 3.13201 -0.01549 3.13715 3.12691 -0.00364 -3.13559 -1.04000 1.05440 0.00518 2.10077 -2.08802 0.04119 3.10400 -3.09275 -0.02994 -0.07226 3.07673 -3.13433 0.01466 -3.12575 0.00854 0.00494 3.13923 -0.00895 3.13813 3.13202 -0.00409 0.01546 -3.12773 -3.13153 0.00846 3.05022 -0.09713 -0.04398 3.09186 -0.00062 3.13765 -3.13677 0.00149 -0.00025 3.14069 -3.13838 0.00256 0.00104 3.14128 -3.13991 0.00033 0.00005 -0.00001 -0.00028 -0.00035 0.00026 0.00028 0.00000 0.00000 0.00004 0.00004 0.00002 -0.00006 -0.00001 0.00010 -0.00007 0.00001 0.00001 -0.00005 0.00002 -0.00002 0.00000 0.00001 0.00005 0.00000 -0.00001 -0.00003 0.00025 -0.00004 -0.00001 -0.00007 0.00000 0.00000 -0.00002 0.00012 -0.00003 -0.00001 0.00007 -0.00005 0.00002 -0.00007 0.00005 0.00005 -0.00002 -0.00004 -0.00008 0.00007 0.00000 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00002 -0.00004 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00003 0.00003 0.00000 0.00018 -0.00003 -0.00015 -0.00003 -0.00001 0.00004 0.00007 -0.00003 -0.00003 -0.00013 0.00001 0.00012 0.00008 0.00009 0.00001 0.00003 -0.00005 -0.00005 0.00007 0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00003 0.00001 0.00002 -0.00001 -0.00006 0.00000 -0.00004 0.00002 0.00012 -0.00005 -0.00039 -0.00093 0.00013 0.00008 -0.00011 0.00015 0.00003 0.00060 -0.00002 0.00021 0.00013 -0.00001 0.00025 0.00007 0.00007 0.00028 0.00005 0.00009 0.00009 0.00007 0.00003 0.00009 0.00007 0.00010 0.00030 0.00043 0.00002 0.00018 0.00005 0.00001 0.00056 0.00023 0.00011 0.00002 0.00016 -0.00019 -0.00014 0.00014 0.00001 0.00005 -0.00002 -0.00003 -0.00014 0.00012 0.00002 0.00020 -0.00027 0.00007 -0.00005 0.00013 -0.00008 0.00004 0.00006 -0.00010 -0.00021 0.00018 0.00004 0.00005 0.00004 -0.00010 0.00011 -0.00034 0.00022 -0.00013 -0.00017 0.00031 -0.00005 -0.00001 0.00007 0.00024 0.00021 -0.00045 -0.00021 0.00055 -0.00034 -0.00012 0.00011 0.00001 -0.00010 0.00026 -0.00015 0.00151 0.00147 0.00091 0.00085 -0.00020 0.00009 -0.00002 0.00000 0.00027 -0.00006 -0.00033 -0.00044 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0.00012 0.00009 -0.00019 -0.00002 0.00008 -0.00006 0.00000 0.00021 -0.00021 0.00003 0.00001 -0.00010 0.00071 -0.00013 -0.00058 -0.00014 -0.00015 0.00029 0.00044 -0.00025 -0.00019 -0.00054 -0.00015 0.00069 0.00256 0.00331 -0.00331 -0.00217 -0.00198 -0.00177 0.00248 0.00070 -0.00045 -0.00047 0.00052 -0.00042 -0.00010 -0.00048 0.00016 -0.00022 0.00050 0.00051 0.00025 0.00027 -0.00037 0.00034 -0.00011 0.00060 -0.00026 0.00014 0.00012 0.00052 0.00032 0.00052 0.00007 -0.00007 0.00013 -0.00032 0.00019 -0.00056 0.00017 -0.00057 -0.00094 -0.00051 -0.00020 0.00023 0.00062 0.00020 0.00022 -0.00020 0.00018 0.00062 -0.00054 -0.00009 -0.00040 0.00059 -0.00084 0.00015 -0.00115 -0.00143 0.00005 -0.00023 0.00044 0.00082 0.00070 0.00108 0.00107 0.00027 0.00067 -0.00013 -0.00222 0.00000 -0.00143 0.00079 0.00030 -0.00017 -0.00077 -0.00146 0.00057 0.00034 -0.00014 0.00010 0.00005 0.00050 -0.00001 -0.00003 -0.00001 0.00032 -0.00005 -0.00003 0.00007 0.00003 0.00008 0.00000 0.00003 0.00008 0.00004 0.00005 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0.00031 0.00065 0.00094 0.00128 0.00118 0.00027 0.00082 -0.00009 -0.00228 -0.00008 -0.00138 0.00082 3.68284 2.65482 2.72391 2.66895 2.63831 2.34645 2.61638 2.54285 2.72659 2.73590 2.70847 2.64370 2.86730 2.72270 2.63505 2.69687 2.06759 2.63939 2.06838 2.08283 2.09107 2.09100 2.70290 2.06772 2.07174 2.75945 2.63171 2.72144 2.05435 2.62670 2.05564 2.05336 2.05864 1.85423 2.05503 2.09696 2.15032 2.03589 2.07012 2.11427 2.09879 2.14998 2.05123 2.08196 2.09029 2.10655 2.08356 2.11872 2.09384 2.07057 2.09485 2.07368 2.11463 2.09331 2.09013 2.09974 1.93593 1.94960 1.94691 1.87859 1.87808 1.87123 2.07543 2.11765 2.09009 2.15642 2.02642 2.10034 2.15883 1.87955 2.24375 2.04506 1.91290 2.32521 1.86810 2.18227 2.23281 1.86151 2.21821 2.20347 1.92804 2.01701 2.33813 -1.11659 2.10555 -0.29258 2.89464 3.13619 -0.00044 0.00106 -3.14121 -0.02062 3.12860 -0.00061 3.14146 -0.00061 3.14017 -3.13647 0.00432 -3.11017 0.02367 0.02605 -3.12330 3.12564 -0.01489 -0.01040 3.13225 -0.01582 3.13722 3.12657 -0.00357 -3.13562 -1.03979 1.05419 0.00515 2.10098 -2.08823 0.04158 3.10369 -3.09269 -0.03058 -0.07288 3.07615 -3.13423 0.01479 -3.12534 0.00891 0.00496 3.13921 -0.00875 3.13847 3.13178 -0.00419 0.01526 -3.12683 -3.13187 0.00922 3.04794 -0.10006 -0.04510 3.09008 -0.00030 3.13831 -3.13584 0.00277 0.00093 3.14096 -3.13756 0.00247 -0.00124 3.14120 -3.14129 0.00115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000355 0.000065 0.009155 0.002723 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.856005e-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 R27 R28 R29 R30 R31 R32 1 2 2 3 3 4 5 5 6 6 6 7 7 8 9 10 10 12 12 13 13 13 14 14 15 16 17 18 18 19 19 20 11 9 16 17 20 16 8 15 7 8 12 10 13 9 11 11 21 14 22 23 24 25 15 26 27 17 18 19 28 20 29 30 1.9487 1.405 1.4418 1.4131 1.3958 1.2415 1.3846 1.3456 1.4428 1.4475 1.4333 1.399 1.5173 1.4406 1.3944 1.4271 1.0941 1.3967 1.0945 1.1022 1.1065 1.1065 1.4303 1.0942 1.0963 1.4603 1.3923 1.44 1.0871 1.39 1.0878 1.0866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0003|-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 = 0.0001|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 9 17 8 7 7 8 6 6 10 5 5 6 2 2 8 7 7 11 1 1 9 6 6 14 7 7 7 23 23 24 12 12 15 5 5 14 2 2 4 3 3 16 17 17 19 18 18 20 3 3 19 2 3 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 16 20 15 8 12 12 10 13 13 6 9 9 8 11 11 11 21 21 9 10 10 14 22 22 23 24 25 24 25 25 15 26 26 14 27 27 4 17 17 16 18 18 19 28 28 20 29 29 19 30 30 117.9161 106.2054 117.7421 120.1485 123.1841 116.6667 118.6097 121.1504 120.2398 123.1752 117.5279 119.2953 119.767 120.6961 119.3805 121.3876 119.9699 118.6395 120.0356 118.8077 121.1553 119.9285 119.7661 120.3054 110.9163 111.7058 111.5529 107.6258 107.5984 107.2298 118.9078 121.3476 119.7439 123.5618 116.1032 120.3349 123.6931 107.6903 128.559 117.1189 109.5966 133.2839 107.0545 125.0117 127.9334 106.6381 127.1018 126.2601 110.5053 115.5604 133.9343 -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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 D65 D66 D67 D68 D69 16 16 9 9 20 20 17 17 15 15 8 8 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 6 10 10 10 5 5 6 6 2 2 8 8 7 7 21 21 6 6 22 22 12 12 26 26 2 2 4 4 3 3 16 16 17 17 28 28 18 18 29 2 2 2 2 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 9 9 16 16 17 17 20 20 8 8 15 15 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 13 13 13 13 13 13 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 8 11 4 17 16 18 19 30 6 9 14 27 10 13 10 13 5 9 5 9 14 22 14 22 11 21 11 21 23 24 25 23 24 25 2 11 2 11 1 10 1 10 1 9 1 9 15 26 15 26 5 27 5 27 3 18 3 18 19 28 19 28 20 29 20 29 3 30 3 -64.209 120.365 -16.6262 165.9262 179.8158 0.0705 -0.0803 -180.0184 -1.1711 179.2858 -0.0459 180.0422 -0.0241 179.9294 -179.7042 0.2494 -178.2181 1.3173 1.4823 -178.9823 179.1053 -0.8589 -0.5851 179.4507 -0.8873 179.7455 179.1588 -0.2085 -179.6561 -59.5876 60.4127 0.2967 120.3651 -119.6346 2.3598 177.8463 -177.2016 -1.7152 -4.1401 176.2834 -179.5836 0.8399 -179.0922 0.4894 0.2833 179.8648 -0.5128 179.8017 179.4513 -0.2342 0.886 -179.2057 -179.4233 0.485 174.7645 -5.5651 -2.5196 177.1508 -0.0352 179.7741 -179.7238 0.0856 -0.0141 179.9484 -179.8162 0.1464 0.0594 179.9818 -179.9036 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.0693999999998 AuxInfo=1/0/N:13,14,19,12,18,15,20,10,7,6,11,17,8,9,16,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.1/rA:30BrOOO1N2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s5s6;s2s8;s7;s1s9s10;s6;s7;s12;s5s14;s2s4;s3s16;s17;s18;s3s19;s10;s12;s13;s13;s13;s14;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.091970 0.000000 5.344887 3.577325 0.000000 3.865666 2.330819 2.733174 0.000000 5.248810 2.723937 5.230586 3.561821 0.000000 4.685225 3.652645 6.682947 4.296141 2.409780 0.000000 4.145259 4.144617 7.230340 4.717896 3.683245 1.405175 0.000000 4.190443 2.375120 5.419176 3.297326 1.346544 1.410547 2.442531 0.000000 2.881311 1.369424 4.694223 2.680649 2.372953 2.403257 2.775203 1.392156 0.000000 2.838522 3.660940 6.693229 4.308642 4.168201 2.427232 1.391953 2.821847 2.413263 0.000000 1.896542 2.392733 5.444413 3.316811 3.658294 2.788798 2.403587 2.434994 1.397076 1.389396 0.000000 6.086532 4.786467 7.604091 5.286335 2.782349 1.401406 2.449711 2.411434 3.674638 3.717334 4.190029 0.000000 5.296737 5.640839 8.658972 6.064840 4.948853 2.539421 1.496987 3.829009 4.271566 2.470935 3.755316 2.934693 0.000000 6.878479 4.971257 7.465800 5.457598 2.414235 2.417680 3.712211 2.763819 4.155845 4.844741 5.019973 1.387486 4.322179 0.000000 6.470747 4.076465 6.342656 4.669533 1.352696 2.730286 4.135078 2.316306 3.598237 4.967092 4.751283 2.366330 5.109722 1.379987 0.000000 3.578324 1.393588 2.383352 1.221959 3.297840 4.381955 4.881963 3.145612 2.317691 4.389977 3.164233 5.434412 6.338821 5.524247 4.566536 0.000000 4.458812 2.371718 1.331008 2.384472 4.304286 5.754004 6.309419 4.429309 3.621651 5.761287 4.451105 6.740442 7.784073 6.655092 5.526446 1.485205 0.000000 4.911351 2.846009 2.247537 3.638241 4.813080 6.408294 6.989211 5.034267 4.214635 6.412054 5.053236 7.380877 8.485086 7.226265 6.024004 2.552320 1.335072 0.000000 6.059705 4.204168 2.247484 4.519382 6.018374 7.723946 8.323529 6.343604 5.560958 7.729382 6.365823 8.649827 9.815775 8.406537 7.150657 3.638131 2.169750 1.415201 0.000000 6.236644 4.486385 1.358803 4.060921 6.182530 7.814806 8.397382 6.485779 5.742042 7.823562 6.511099 8.718199 9.856524 8.487702 7.273761 3.517955 2.123365 2.230665 1.375412 0.000000 2.936308 4.541368 7.413304 5.075429 5.255608 3.414201 2.155626 3.909297 3.400314 1.087456 2.151792 4.601624 2.661007 5.817629 6.031030 5.206922 6.529829 7.169461 8.453303 8.531474 0.000000 6.734997 5.774028 8.607520 6.187373 3.868437 2.181783 2.727725 3.416040 4.578348 4.112821 4.864808 1.086585 2.610477 2.123757 3.344199 6.418478 7.766244 8.430698 9.708766 9.753406 4.818443 0.000000 5.176917 6.110332 9.083180 6.502892 5.823717 3.451218 2.161245 4.603776 4.769882 2.560518 3.948797 4.014382 1.095784 5.400412 6.118069 6.791132 8.223507 8.921776 10.243455 10.278338 2.277257 3.694330 0.000000 5.966408 6.124021 9.329892 6.826260 5.177187 2.860650 2.142952 4.185931 4.777841 3.191259 4.392898 2.935086 1.094994 4.256090 5.171010 6.971548 8.370372 8.954927 10.322603 10.472730 3.410851 2.424579 1.760584 0.000000 5.967330 6.125454 8.867639 6.186405 5.177511 2.860658 2.142953 4.186331 4.778606 3.191887 4.393690 2.934417 1.095123 4.255672 5.170966 6.638316 8.113494 8.933500 10.210736 10.123457 3.411519 2.423201 1.760594 1.790153 0.000000 7.951863 6.022469 8.365612 6.425070 3.388826 3.407920 4.603139 3.847079 5.239208 5.821911 6.083523 2.157985 4.969869 1.083701 2.152150 6.530325 7.609916 8.164150 9.295886 9.360335 6.747805 2.455101 6.065580 4.774708 4.774019 0.000000 7.310401 4.652272 6.475560 5.182964 2.061592 3.814228 5.218420 3.271586 4.433224 6.009665 5.683523 3.364091 6.179424 2.148489 1.085027 5.017847 5.748728 6.151417 7.146119 7.280227 7.083062 4.256478 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5.826380 0.000000 7.301465 5.143304 3.336804 5.753126 6.575678 8.586629 9.336791 7.155671 6.513447 8.820559 7.458362 9.364772 10.840851 8.912154 7.542748 4.758011 3.332714 2.268675 1.087786 2.214491 9.586337 10.445530 11.341781 11.172634 11.348942 9.697704 7.363743 2.764565 0.000000 7.913476 5.591809 2.106621 4.976507 6.681870 8.798764 9.645964 7.380284 6.878373 9.238191 7.915445 9.465167 11.130446 8.907906 7.530032 4.524234 3.250515 3.348092 2.282259 1.086599 10.056317 10.544119 11.695115 11.629431 11.389248 9.620607 7.251158 4.390612 2.788901 0.000000 0.3445110 0.2087396 0.1384349 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= 214 214 214 214 214 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9730 NPrTT= 50205 LenC2= 8602 LenP2D= 28002. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 221 RedAO= T EigKep= 2.63D-04 NBF= 221 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 221 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= 214 214 214 214 214 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -869.942998373693 -869.885561779740 0.057436593952 -870.125312286305 -0.239750506565 -870.150239993046 -0.024927706741 -870.240714645416 -0.090474652370 -870.246598334765 -0.005883689349 -870.247736524598 -0.001138189833 -870.247851612299 -0.000115087701 -870.247872135102 -0.000020522803 -870.247875095881 -0.000002960779 -870.247875137991 -0.000000042110 -870.247875153259 -0.000000015268 -870.247875154586 -0.000000001327 -870.247875154805 -0.000000000220 -870.247875154832 -0.000000000026 -870.247875154839 -0.000000000007 -870.247875155 16 8.589976310759e+02 -4.870096068881e+03 1.718705338951e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=306535886. IVT= 168227 IEndB= 168227 NGot= 4160749568 MDV= 3859684096 LenX= 3859684096 LenY= 3859634814 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= 24531 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.02727721e+00 3.47196848e-01 -6.67096579e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.013735193 -0.013499549 -0.002109460 -0.022571589 0.001033213 -0.013417767 -0.014274020 0.002471494 0.037996956 0.021256724 -0.004522913 0.031875102 -0.014826583 0.031439376 -0.002942268 0.016090762 -0.004085717 0.002625193 0.009225760 -0.028533624 0.002709290 0.010585534 0.003311804 0.000855800 0.001887431 -0.031017528 -0.003306717 0.017425811 -0.001003695 0.002687280 -0.011725402 0.015647746 -0.004011262 0.017825514 0.015072583 0.002985940 0.004822065 -0.001503241 0.001194553 0.026819771 -0.003215744 0.005425971 -0.040296320 0.002051560 -0.007855687 -0.045295866 0.011589620 -0.013439346 0.106886784 -0.019554541 0.007238999 -0.017032115 0.002995712 -0.045772824 -0.024528443 0.004363171 -0.010334937 -0.042582719 0.007768882 0.006916358 0.001452302 -0.003489984 0.000390017 0.004432081 -0.005279527 0.000986521 -0.001098679 -0.004103695 -0.000063293 0.007266822 0.004002378 -0.002298578 0.005798478 0.004133390 0.004507116 0.003406475 0.005728536 0.000539271 -0.003411468 0.007243577 -0.000803782 0.004493904 -0.000619619 -0.001085545 -0.004095072 0.000766641 -0.002607384 -0.004202748 0.000809692 0.001114484 0.106886784 0.018596479 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -870.279535184494 -870.279765982444 -0.000230797950 -870.279750264761 0.000015717683 -870.279769402934 -0.000019138173 -870.279769747885 -0.000000344951 -870.279769875946 -0.000000128061 -870.279769893140 -0.000000017193 -870.279769893835 -0.000000000695 -870.279769893947 -0.000000000112 -870.279769893993 -0.000000000045 -870.279769893978 0.000000000015 -870.279769894 11 8.573914418619e+02 -4.818921212181e+03 1.694222626135e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=306535886. IVT= 168227 IEndB= 168227 NGot= 4160749568 MDV= 3859684096 LenX= 3859684096 LenY= 3859634814 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= 24531 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.844345 -18.812614 -18.764298 -14.009604 -10.039611 -9.983476 -9.975663 -9.973244 -9.972494 -9.960345 -9.948571 -9.939678 -9.938711 -9.935134 -9.929112 -9.928143 -9.927549 -9.925506 -9.909958 -1.036449 -1.012850 -0.946120 -0.878420 -0.806073 -0.765837 -0.749582 -0.739634 -0.720566 -0.704760 -0.687431 -0.648791 -0.604066 -0.594413 -0.585538 -0.560558 -0.535867 -0.512640 -0.499631 -0.491747 -0.474881 -0.451434 -0.435661 -0.428046 -0.415690 -0.412236 -0.402223 -0.398172 -0.388431 -0.383629 -0.377284 -0.374945 -0.372456 -0.363630 -0.357971 -0.351665 -0.342245 -0.332302 -0.328123 -0.319091 -0.286385 -0.275540 -0.265651 -0.263242 -0.254483 -0.238357 -0.234589 -0.225710 -0.215010 -0.208520 -0.098603 -0.089173 -0.064356 -0.051242 -0.029001 -0.013478 0.021361 0.042677 0.046125 0.051886 0.056650 0.058568 0.080525 0.090138 0.104526 0.108911 0.111902 0.116018 0.118854 0.125936 0.130151 0.139360 0.144456 0.146245 0.159094 0.161149 0.175276 0.176246 0.191635 0.209856 0.217245 0.220159 0.229857 0.233730 0.238103 0.256317 0.260246 0.262560 0.266209 0.270661 0.278538 0.289746 0.297426 0.300162 0.308762 0.317340 0.326438 0.329085 0.333764 0.336289 0.345161 0.347884 0.350634 0.356466 0.362062 0.364301 0.367625 0.370580 0.380004 0.381212 0.385451 0.397443 0.401902 0.408012 0.416685 0.421549 0.425852 0.436756 0.440232 0.449774 0.458003 0.465939 0.466570 0.486267 0.492232 0.512009 0.518138 0.533899 0.550119 0.557546 0.570305 0.577551 0.589137 0.593915 0.617207 0.622036 0.624593 0.646386 0.680272 0.697623 0.716070 0.727067 0.744634 0.773131 0.781193 0.794828 0.797297 0.804916 0.817391 0.845177 0.857983 0.874397 0.898687 0.911137 0.922089 0.939793 0.949182 0.957794 0.968958 0.991544 1.002597 1.056233 1.060445 1.068326 1.072340 1.094524 1.116359 1.118283 1.126130 1.142965 1.192451 1.212626 1.229046 1.256277 1.317416 1.345327 1.366829 1.413791 1.493257 1.705273 1.734360 1.784172 7.848543 22.264514 22.300813 22.417263 22.452322 22.527857 22.536311 22.572608 22.602908 22.613852 22.619367 22.665588 22.698272 22.700023 22.717080 22.787945 31.544540 41.495777 41.548611 41.559419 29.115567 29.114827 29.116428 22.045482 15.956861 15.954572 15.954601 15.956419 15.955733 15.952713 15.955232 15.955046 15.952806 15.954179 15.953740 15.954787 15.954741 15.955401 15.955643 2.476678 2.510473 2.787987 1.844959 1.443807 1.247633 1.753022 1.414720 1.755060 1.723494 1.486266 1.656842 1.750865 1.594378 1.570440 1.666152 1.622193 1.593995 1.350799 1.450646 1.382536 1.527567 1.663508 1.290301 1.529782 1.853746 1.530027 1.123836 1.440372 1.328752 1.377170 1.289775 1.425767 1.569939 1.334464 1.552283 1.535835 2.270831 1.429161 1.486921 1.479060 1.314393 1.532373 1.618642 1.043016 2.341098 1.130962 1.459195 1.893618 1.525607 1.601138 1.993300 1.479484 1.496967 1.706249 1.760243 1.656722 0.929295 1.648327 0.951449 0.338103 2.035782 1.052228 1.671754 1.501984 1.447341 1.736782 1.212780 1.383175 1.371308 1.264636 1.309890 1.894521 1.399222 0.969338 1.185883 1.391341 2.531343 1.524776 1.521114 1.371941 1.443145 1.528117 1.293692 1.356669 2.030095 1.303155 1.679526 1.403251 1.626397 1.671450 1.451719 1.387025 1.789014 1.350285 1.621123 1.593682 1.435486 1.627859 1.575781 1.586488 1.966582 1.955267 1.864241 1.843713 1.937679 1.892683 1.734128 1.913453 1.651738 1.944519 2.010763 1.540686 1.875659 1.770476 1.778338 1.652470 2.013185 1.871239 1.862147 1.688616 1.482236 2.067432 2.104367 1.785164 2.213429 3.070914 2.450960 2.377818 2.123476 2.267412 2.300414 2.314341 2.257546 3.438128 3.002302 2.601972 2.444860 2.491373 2.174557 2.198725 2.538335 2.270141 2.478245 2.441592 2.560465 2.435871 2.399841 2.434048 2.492217 2.650348 2.727946 2.871991 2.726301 2.780153 2.796030 2.867323 2.855269 2.823034 3.030758 2.742120 2.590841 2.922326 2.834220 2.819856 2.755806 2.746026 2.771985 2.711572 2.901516 2.772475 2.729374 2.932708 3.186520 2.696358 2.860271 2.867912 2.949251 4.006443 5.238771 5.329698 5.471697 3.488281 57.405592 57.408094 57.402298 57.406067 57.401804 57.403662 57.400424 57.405514 57.390841 57.396189 57.397626 57.396641 57.386979 57.388403 57.382226 80.069006 105.843874 105.844488 105.839774 8.573914418619D+02 PT2636.900S 2017-06-15T18:33:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Br O O O N C C C C C C C C C C C C C C C H H H H H H H H H H 0.059206 -0.258196 -0.139494 -0.181470 0.017037 0.289698 0.386999 -0.110628 0.522908 -0.484624 -0.478847 -0.315545 -0.848648 -0.194385 -0.388047 0.162861 0.201549 -0.334108 -0.276444 -0.188371 0.262031 0.262023 0.248598 0.234993 0.238206 0.240179 0.254140 0.286061 0.264235 0.268084 0.00000 -9.98348 -9.97566 -9.97324 -9.97249 -9.96034 -9.94857 -9.93968 -9.93871 -9.93513 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0.58084 -0.53577 -0.86958 -0.88573 -0.76520 -0.18900 -0.37183 0.34228 -0.59004 -0.34956 0.17470 -0.39588 -0.20295 0.11002 -0.21455 0.21450 0.06056 0.24219 -0.07033 -0.30145 0.14088 -0.63958 1.49382 -0.92266 1.78436 0.39407 -0.32673 0.62304 -0.76001 1.07536 0.64766 0.10745 0.22366 -0.02553 0.01699 0.12615 -0.18453 0.10791 -0.07753 -0.13445 -0.13550 -0.60293 -0.06767 0.32351 0.49034 -0.16116 -0.15051 0.00294 -0.50436 -0.38595 0.00782 -0.02435 0.07488 -0.08714 -0.15978 0.32584 1.02452 -1.63496 -0.87949 -1.85068 1.82324 0.18736 0.25679 -1.49513 1.51495 1.09801 0.94865 0.20207 -0.35876 1.76409 0.33741 0.04347 -0.32266 -0.72943 -0.25580 -0.05392 -0.06346 -0.06907 -0.01511 -0.00109 0.00499 0.02699 -0.00205 -0.00615 -0.01207 0.01338 -0.00626 0.01394 0.03518 -0.00257 -0.00138 0.00616 -0.05862 0.01171 -0.01231 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.21430 0.78798 1.24912 1.05077 1.35359 0.41680 0.27244 0.54485 0.02199 0.02203 0.02092 1.13233 0.85932 0.94393 0.91325 1.00449 1.25880 1.17265 0.21665 0.42630 0.37355 1.13242 0.85921 0.96325 0.89151 1.01804 1.18443 1.20981 0.18529 0.40871 0.34616 1.13255 0.85909 0.98084 0.86007 1.24303 1.06432 1.06177 0.37580 0.37079 0.22929 1.15976 0.83026 0.88879 0.75774 1.16583 0.92339 0.83133 0.27590 -0.10990 0.28047 1.17432 0.81380 0.75123 0.47228 0.90714 0.92305 0.78694 -0.23101 -0.12874 0.21058 1.17439 0.81388 0.75606 0.40644 0.90257 0.91110 0.76436 -0.08995 -0.21810 0.20445 1.17433 0.81376 0.75935 0.41602 0.91236 0.87883 0.80005 0.12880 0.02395 0.22917 1.17436 0.81386 0.76687 0.29673 0.76095 0.94542 0.84681 -0.03524 -0.26135 0.16289 1.17437 0.81397 0.75262 0.55168 0.89263 0.95004 0.77798 0.15792 0.15355 0.23236 1.17448 0.81388 0.73675 0.78821 0.89441 0.81768 0.82889 0.17993 -0.02793 0.28260 1.17440 0.81398 0.75612 0.55468 0.94814 0.92301 0.73607 0.17593 -0.01563 0.23813 1.17417 0.81430 0.72129 0.74060 0.86940 0.94032 0.92702 0.14894 0.28162 0.21774 1.17439 0.81410 0.75489 0.52380 0.91526 0.94162 0.75772 -0.01495 0.07777 0.24192 1.17443 0.81413 0.77175 0.50408 0.91400 0.92304 0.74245 0.16316 0.15356 0.21440 1.17460 0.81389 0.80515 0.22913 0.86871 0.75692 0.82536 0.10299 0.14471 0.09128 1.17437 0.81402 0.76863 0.37426 0.84049 0.86921 0.84754 -0.06822 0.19118 -0.03155 1.17438 0.81413 0.75882 0.53488 0.89079 0.79215 0.93361 0.05702 0.21260 0.14894 1.17437 0.81423 0.75564 0.48461 0.90233 0.81169 0.91525 0.09154 0.22299 0.08691 1.17449 0.81413 0.77931 0.45915 0.80495 0.84253 0.88494 0.09314 0.21270 0.08294 0.51267 0.23215 0.51630 0.22829 0.51157 0.24486 0.50744 0.25759 0.50713 0.25506 0.51331 0.25560 0.51607 0.23609 0.50729 0.21139 0.50936 0.23075 0.50924 0.22349 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Br O O O N C C C C C C C C C C C C C C C H H H H H H H H H H 0.045200 -0.301275 -0.198838 -0.177556 -0.003575 0.320403 0.374789 -0.136613 0.528696 -0.457120 -0.488892 -0.304833 -0.835397 -0.186536 -0.374999 0.187259 0.220058 -0.317325 -0.259541 -0.148278 0.255189 0.255407 0.243577 0.234974 0.237805 0.231088 0.247836 0.281323 0.259895 0.267278 0.00000 9.03777699e-01 6.17746105e-01 -9.86706538e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2972 1.5702 -2.5080 3.7460 -82.3839 -116.6256 -130.4521 -2.5485 7.8114 -0.2321 27.4366 -6.8051 -20.6316 -2.5485 7.8114 -0.2321 -62.5751 139.2080 -30.8262 22.8867 66.9018 -14.3788 -14.8534 36.8402 1.6548 -0.0823 -4868.9356 -2455.5885 -444.9269 -8.1073 37.4941 274.8774 -60.4378 14.5364 -75.4231 -1348.4840 -1066.6335 -541.0384 -5.4616 -17.9908 70.6304 0 -870.2797699 4.33E-9 1.504E-4 20.3984738,-5.0594116,-15.3390622,-1.894725,5.8075541,-0.1725746 C01 [X(C15H10Br1N1O3)] 0.9037777 0.6177461 -0.9867065 @ -0.000030238 -0.000035731 0.000002835 -0.000135407 0.000090166 0.000214297 0.000369795 -0.000341662 -0.000229744 0.000107469 0.000037947 0.000255510 -0.000031457 -0.000019883 0.000024643 0.000122631 -0.000035096 0.000010068 -0.000062195 -0.000147332 -0.000001310 0.000026551 0.000177422 -0.000045117 -0.000062144 -0.000229431 0.000021875 0.000055310 0.000061131 -0.000023872 0.000040909 0.000126097 0.000001841 -0.000087366 0.000120958 0.000029072 -0.000014934 -0.000033072 -0.000013882 0.000066496 -0.000050465 0.000001246 -0.000071691 -0.000001800 0.000056020 0.000072590 -0.000063274 -0.000646476 -0.000119907 0.000169678 0.000695242 -0.000086108 0.000025784 -0.000340886 0.000135406 -0.000089023 0.000164818 -0.000357207 0.000238835 -0.000228851 -0.000013640 -0.000015221 0.000005156 0.000018465 -0.000026964 -0.000009482 0.000000197 0.000017028 0.000003174 -0.000007393 0.000019793 0.000015721 0.000010364 0.000023586 0.000004257 -0.000000150 0.000001300 -0.000010347 0.000021405 0.000004720 -0.000018869 0.000005199 -0.000015902 0.000025296 -0.000002929 -0.000009905 -0.000001691 0.000029980 0.000000314 0.000039457 322.0693999999998 AuxInfo=1/0/N:13,14,19,12,18,15,20,10,7,6,11,17,8,9,16,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.1/rA:30BrOOO1N2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s5s6;s2s8;s7;s1s9s10;s6;s7;s12;s5s14;s2s4;s3s16;s17;s18;s3s19;s10;s12;s13;s13;s13;s14;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000089071 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H10BrNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.0693999999998 0 1 AuxInfo=1/0/N:13,14,19,12,18,15,20,10,7,6,11,17,8,9,16,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.1/rA:30BrOOO1N2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s5s6;s2s8;s7;s1s9s10;s6;s7;s12;s5s14;s2s4;s3s16;s17;s18;s3s19;s10;s12;s13;s13;s13;s14;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30877.inp" -scrdir="/scratch/" chk=000089071-Freq.chk nprocshared=8 mem=31GB #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 000089071 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 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000682 0.000152 0.046884 0.011114 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.627539e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1397.0273784823 221 515 221 69 69 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.0693999999998 AuxInfo=1/0/N:13,14,19,12,18,15,20,10,7,6,11,17,8,9,16,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.1/rA:30BrOOO1N2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s5s6;s2s8;s7;s1s9s10;s6;s7;s12;s5s14;s2s4;s3s16;s17;s18;s3s19;s10;s12;s13;s13;s13;s14;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.125680 0.000000 6.108414 3.657113 0.000000 4.530670 2.367761 2.892940 0.000000 5.318713 2.778553 4.824483 3.129301 0.000000 4.781891 3.776057 6.778842 4.375740 2.491148 0.000000 4.242395 4.280871 7.583927 5.067423 3.791291 1.442818 0.000000 4.257104 2.461512 5.382549 3.209212 1.384600 1.447507 2.504967 0.000000 2.908987 1.404960 4.861843 2.815224 2.415847 2.492266 2.877220 1.440621 0.000000 2.917959 3.744095 7.195611 4.805754 4.223174 2.443774 1.399005 2.839817 2.457706 0.000000 1.948715 2.432808 5.913251 3.778559 3.689065 2.833655 2.464484 2.447639 1.394432 1.427141 0.000000 6.213689 4.913219 7.521667 5.210485 2.851191 1.433262 2.529754 2.451882 3.775256 3.779872 4.265042 0.000000 5.432505 5.797860 9.059787 6.457575 5.068845 2.578538 1.517313 3.903071 4.394286 2.529338 3.852745 3.013805 0.000000 6.972876 5.057560 7.107274 5.130831 2.446262 2.449994 3.790958 2.781008 4.221448 4.892072 5.064627 1.396689 4.410156 0.000000 6.542862 4.124096 5.800667 4.172543 1.345566 2.803214 4.244157 2.337127 3.641154 5.023570 4.783877 2.434712 5.235523 1.430290 0.000000 4.109618 1.441840 2.451630 1.241509 2.976466 4.463150 5.151767 3.100636 2.439183 4.755381 3.521332 5.404829 6.638737 5.307709 4.208560 0.000000 4.965119 2.343249 1.413117 2.435928 3.896814 5.725140 6.467482 4.296749 3.646349 6.024729 4.706254 6.588740 7.973091 6.311123 5.043774 1.460254 0.000000 5.292952 2.877889 2.292421 3.755405 4.552004 6.388629 7.092653 4.960306 4.251329 6.583215 5.231417 7.266129 8.603415 6.974192 5.681614 2.618917 1.392306 0.000000 6.574323 4.263631 2.289051 4.678659 5.712592 7.721699 8.485304 6.278193 5.640425 7.992170 6.629952 8.513540 9.996199 8.085886 6.721086 3.725733 2.277783 1.440045 0.000000 6.953380 4.572271 1.395833 4.249085 5.809162 7.880147 8.697535 6.445434 5.891286 8.264902 6.928376 8.607796 10.195931 8.119408 6.747501 3.614221 2.246377 2.269824 1.390005 0.000000 2.985614 4.605734 8.035154 5.673518 5.316247 3.443041 2.164136 3.933494 3.432554 1.094088 2.174977 4.684896 2.733917 5.885493 6.101609 5.633497 6.870283 7.384500 8.786496 9.085324 0.000000 6.857148 5.900740 8.585368 6.178796 3.945634 2.193115 2.778333 3.454138 4.675570 4.163480 4.935264 1.094495 2.662663 2.165969 3.434874 6.433581 7.655381 8.334627 9.598097 9.691552 4.894637 0.000000 5.311190 6.260360 9.619155 7.017744 5.940366 3.491078 2.170515 4.675421 4.884850 2.621494 4.047507 4.097953 1.102189 5.491177 6.241125 7.173164 8.505154 9.101696 10.512790 10.746596 2.359252 3.755305 0.000000 6.133553 6.294693 9.603342 7.135313 5.298499 2.905305 2.183698 4.270139 4.923140 3.270593 4.513551 3.002164 1.106530 4.335103 5.293246 7.211576 8.468876 8.987485 10.384011 10.672408 3.508478 2.462203 1.782644 0.000000 6.113539 6.301827 9.303563 6.572521 5.314254 2.908356 2.181744 4.271848 4.911154 3.264681 4.501251 3.014062 1.106471 4.353713 5.315723 6.944352 8.335149 9.101633 10.448930 10.513754 3.502213 2.471106 1.782284 1.781573 0.000000 8.060861 6.110119 7.915001 6.049922 3.416451 3.453285 4.699704 3.873977 5.313988 5.890072 6.144128 2.176688 5.079558 1.094165 2.189924 6.278611 7.213506 7.864642 8.898583 8.890993 6.841471 2.518222 6.181111 4.872106 4.891842 0.000000 7.394700 4.710222 5.734446 4.570263 2.076192 3.899325 5.339625 3.316152 4.491313 6.081027 5.731449 3.431455 6.313177 2.198076 1.096316 4.578095 5.159839 5.739751 6.594134 6.560544 7.166371 4.348261 7.330164 6.325698 6.353822 2.526846 0.000000 4.912659 2.729921 3.337049 4.254515 4.509902 6.130889 6.745583 4.769211 4.004460 6.194165 4.876221 7.061520 8.231694 6.872668 5.665637 3.022149 2.203920 1.087139 2.276050 3.327861 6.954801 8.096934 8.687750 8.536450 8.841785 7.791597 5.826380 0.000000 7.301465 5.143304 3.336804 5.753127 6.575678 8.586629 9.336791 7.155670 6.513447 8.820559 7.458362 9.364772 10.840852 8.912154 7.542748 4.758011 3.332714 2.268675 1.087786 2.214492 9.586336 10.445531 11.341781 11.172633 11.348942 9.697703 7.363744 2.764566 0.000000 7.913476 5.591809 2.106620 4.976508 6.681871 8.798764 9.645964 7.380284 6.878372 9.238191 7.915445 9.465166 11.130446 8.907905 7.530032 4.524234 3.250515 3.348092 2.282260 1.086599 10.056316 10.544119 11.695115 11.629431 11.389247 9.620606 7.251158 4.390612 2.788902 0.000000 C15H10BrNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.0693999999998 AuxInfo=1/0/N:13,14,19,12,18,15,20,10,7,6,11,17,8,9,16,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.1/rA:30BrOOO1N2C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s5s6;s2s8;s7;s1s9s10;s6;s7;s12;s5s14;s2s4;s3s16;s17;s18;s3s19;s10;s12;s13;s13;s13;s14;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3445110 0.2087396 0.1384349 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= 9730 NPrTT= 50205 LenC2= 8602 LenP2D= 28002. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 221 RedAO= T EigKep= 2.63D-04 NBF= 221 NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 221 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= 213 214 214 214 214 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -870.002813165673 -869.895602708308 0.107210457365 -870.150641292955 -0.255038584648 -870.195423359065 -0.044782066109 -870.270221045606 -0.074797686541 -870.278128865577 -0.007907819971 -870.279644393329 -0.001515527752 -870.279808200039 -0.000163806710 -870.279817857072 -0.000009657032 -870.279818815272 -0.000000958201 -870.279818974341 -0.000000159069 -870.279818999945 -0.000000025604 -870.279819002591 -0.000000002646 -870.279819003115 -0.000000000524 -870.279819003173 -0.000000000058 -870.279819003142 0.000000000031 -870.279819003 16 8.573913115625e+02 -4.818920979098e+03 1.694222470050e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=306536246. IVT= 168587 IEndB= 168587 NGot= 4160749568 MDV= 3859683736 LenX= 3859683736 LenY= 3859634454 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= 24531 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 4160749043 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=306376877. 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= 24531 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 91 vectors produced by pass 0 Test12= 1.13D-14 1.08D-09 XBig12= 6.06D+02 1.44D+01. AX will form 91 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.13D-14 1.08D-09 XBig12= 2.40D+02 3.14D+00. 90 vectors produced by pass 2 Test12= 1.13D-14 1.08D-09 XBig12= 1.07D+00 1.88D-01. 90 vectors produced by pass 3 Test12= 1.13D-14 1.08D-09 XBig12= 1.12D-03 3.47D-03. 80 vectors produced by pass 4 Test12= 1.13D-14 1.08D-09 XBig12= 2.47D-07 3.91D-05. 20 vectors produced by pass 5 Test12= 1.13D-14 1.08D-09 XBig12= 3.22D-11 9.85D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.08D-09 XBig12= 5.48D-15 7.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 464 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.766 6.190 233.151 -13.072 -2.567 111.040 479.113 2.629 472.871 -40.888 -19.146 234.431 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1652.500S 2017-06-15T18:36:46.000+02:00 -18.84435 -18.81261 -18.76430 -14.00960 -10.03961 -9.98348 -9.97567 -9.97325 -9.97250 -9.96034 -9.94857 -9.93968 -9.93871 -9.93513 -9.92911 -9.92816 -9.92755 -9.92551 -9.90996 -1.03645 -1.01285 -0.94612 -0.87842 -0.80607 -0.76584 -0.74959 -0.73964 -0.72057 -0.70476 -0.68743 -0.64879 -0.60407 -0.59441 -0.58554 -0.56056 -0.53587 -0.51264 -0.49964 -0.49175 -0.47488 -0.45143 -0.43566 -0.42805 -0.41569 -0.41224 -0.40222 -0.39817 -0.38843 -0.38363 -0.37729 -0.37495 -0.37246 -0.36363 -0.35797 -0.35167 -0.34225 -0.33230 -0.32812 -0.31909 -0.28639 -0.27554 -0.26566 -0.26325 -0.25450 -0.23836 -0.23459 -0.22571 -0.21501 -0.20852 -0.09860 -0.08918 -0.06436 -0.05124 -0.02900 -0.01348 0.02136 0.04261 0.04611 0.05183 0.05663 0.05856 0.08052 0.09013 0.10452 0.10891 0.11190 0.11600 0.11885 0.12593 0.13015 0.13935 0.14446 0.14624 0.15910 0.16114 0.17528 0.17624 0.19164 0.20985 0.21726 0.22016 0.22985 0.23374 0.23810 0.25632 0.26025 0.26254 0.26619 0.27066 0.27850 0.28974 0.29744 0.30016 0.30878 0.31732 0.32646 0.32907 0.33375 0.33628 0.34510 0.34790 0.35066 0.35646 0.36204 0.36430 0.36761 0.37059 0.38000 0.38123 0.38544 0.39744 0.40189 0.40801 0.41669 0.42157 0.42584 0.43676 0.44028 0.44974 0.45805 0.46591 0.46655 0.48625 0.49219 0.51199 0.51814 0.53389 0.55010 0.55751 0.57030 0.57758 0.58914 0.59391 0.61721 0.62204 0.62458 0.64637 0.68027 0.69763 0.71605 0.72705 0.74464 0.77314 0.78120 0.79482 0.79731 0.80490 0.81739 0.84519 0.85797 0.87439 0.89867 0.91112 0.92209 0.93977 0.94919 0.95778 0.96895 0.99155 1.00257 1.05624 1.06043 1.06832 1.07235 1.09451 1.11635 1.11828 1.12613 1.14298 1.19243 1.21262 1.22903 1.25624 1.31741 1.34533 1.36682 1.41381 1.49326 1.70528 1.73435 1.78420 7.84859 22.26451 22.30081 22.41726 22.45232 22.52786 22.53630 22.57261 22.60290 22.61385 22.61937 22.66559 22.69827 22.70001 22.71708 22.78794 31.54454 41.49577 41.54861 41.55942 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Br O O O N C C C C C C C C C C C C C C C H H H H H H H H H H 0.045261 -0.301264 -0.198821 -0.177553 -0.003581 0.320388 0.374814 -0.136512 0.528730 -0.457063 -0.489117 -0.304843 -0.835407 -0.186579 -0.374971 0.187265 0.219959 -0.317339 -0.259527 -0.148238 0.255173 0.255400 0.243564 0.234965 0.237819 0.231112 0.247841 0.281359 0.259888 0.267276 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 18 19 20 Br O O O N C C C C C C C C C C C C C C C 0.045261 -0.301264 -0.198821 -0.177553 -0.003581 0.320388 0.374814 -0.136512 0.528730 -0.201890 -0.489117 -0.049443 -0.119059 0.044533 -0.127130 0.187265 0.219959 -0.035980 0.000361 0.119039 0.00000 -7.98678188e-01 -6.61595489e-01 -1.04735565e+00 2.70765770e+02 6.19003494e+00 2.33151426e+02 -1.30724023e+01 -2.56696969e+00 1.11040296e+02 -2.8957 -0.0001 0.0002 0.0005 3.3969 6.7087 22.6008 39.3260 42.7221 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.5675 39.3220 42.7157 71.1010 84.0221 112.6024 141.7623 149.3358 165.0026 170.5101 198.9981 232.5634 243.1848 271.1300 288.2509 331.2946 360.7318 429.9291 463.8930 492.7991 504.9509 509.6386 546.2116 577.0204 589.8443 592.7714 610.1726 654.1118 691.1810 705.1400 749.1486 755.4967 763.5648 807.3772 832.8638 842.2299 848.2419 870.1795 879.3617 881.2931 903.1837 943.6039 961.5353 979.3002 987.8258 1024.7915 1028.6092 1044.9760 1046.3131 1054.0325 1075.1401 1144.3924 1152.9560 1204.7735 1212.5245 1233.3174 1252.5119 1256.5002 1325.0012 1363.2688 1368.6663 1386.0183 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