Gaussian 09 GINC-KIMIK2062 CBGUSER 000095624 EM64L-G09RevD.01 20-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 204.1405999999999 0 1 AuxInfo=1/0/N:11,14,13,15,9,10,12,16,6,8,5,7,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.2,14.2,16.1/rA:26OO1N2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s3s5;s2s5;s4s7;s6;s8;s9;s3;s11s12;s10;s14;s4s15;s5;s9;s10;s11;s1;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8571.inp" -scrdir="/scratch/" chk=000095624.chk nprocshared=4 mem=3GB #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 000095624 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 (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 1 1 2 3 3 4 4 5 5 5 6 7 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 5 21 7 6 12 8 16 6 7 17 9 8 10 11 18 14 19 13 20 13 22 23 15 24 16 25 26 1.4246 0.9727 1.2484 1.3433 1.3519 1.3519 1.3519 1.5118 1.5451 1.0962 1.3761 1.453 1.3856 1.3905 1.084 1.3905 1.0847 1.3905 1.0858 1.3856 1.085 1.084 1.3905 1.0858 1.3854 1.084 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 8 1 1 1 6 6 7 3 3 5 2 2 5 4 4 7 6 6 11 8 8 14 9 9 13 3 3 13 11 11 12 10 10 15 14 14 16 4 4 15 1 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 21 12 16 6 7 17 7 17 17 5 9 9 5 8 8 7 10 10 11 18 18 14 19 19 13 20 20 13 22 22 12 23 23 15 24 24 16 25 25 15 26 26 108.1327 115.6234 116.3716 109.3806 109.3361 106.1125 113.154 111.5159 107.0748 115.8629 125.5001 118.637 119.0501 120.18 120.7698 115.6746 124.0414 120.2839 117.1936 122.5213 120.2851 117.9022 122.4822 119.6156 119.7327 120.1393 120.128 124.0368 115.1798 120.7834 117.9135 121.0069 121.0796 119.7335 120.1516 120.1149 117.9104 121.0022 121.0874 124.0408 115.1483 120.8108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 12 12 6 6 16 16 8 8 1 1 7 7 17 17 1 1 6 6 17 17 3 3 5 5 2 2 5 5 4 4 7 7 6 6 18 18 8 8 19 19 9 9 20 20 3 3 22 22 10 10 24 24 14 14 25 25 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 5 5 5 6 6 12 12 8 8 16 16 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 6 7 17 5 9 13 22 7 10 15 26 3 9 3 9 3 9 2 8 2 8 2 8 11 18 11 18 4 10 4 10 14 19 14 19 13 20 13 20 15 24 15 24 12 23 12 23 11 23 11 23 16 25 16 25 4 26 4 26 -49.0951 75.3197 -169.5131 -179.996 0.0049 -0.0044 -179.9875 -179.9101 0.0015 -0.0054 -179.9656 63.3355 -116.6653 -58.8177 121.1815 -179.6052 0.394 -5.6966 174.4172 116.4814 -63.4047 -120.2448 59.869 -0.0044 -179.9756 179.9965 0.0252 -179.9682 0.1166 -0.0833 -179.9985 0.0014 -179.9816 179.9092 -0.0739 0.0031 179.9887 179.9751 -0.0393 -0.0007 -180.0 179.9829 -0.0164 -0.0028 179.9811 -179.9884 -0.0045 0.0035 -179.9804 179.9857 0.0018 -0.0028 179.9845 179.9965 -0.0162 0.0061 179.9642 -179.9812 -0.0231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 156 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 6291 LenP2D= 21418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.19D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00744 0.01223 0.01403 0.02091 0.02164 0.02214 0.02219 0.02229 0.02235 0.02241 0.02251 0.02260 0.02275 0.02291 0.02297 0.02316 0.02346 0.02397 0.02581 0.03329 0.06514 0.06862 0.07819 0.13286 0.15604 0.15825 0.16000 0.16002 0.16003 0.16014 0.16041 0.16196 0.18746 0.18935 0.21840 0.22004 0.22226 0.22418 0.23223 0.24491 0.24617 0.25282 0.26001 0.27355 0.30188 0.31227 0.34459 0.35297 0.35324 0.35351 0.35378 0.35468 0.35516 0.35521 0.35568 0.37419 0.40644 0.43865 0.44324 0.44844 0.45230 0.46667 0.47446 0.48622 0.49890 0.51307 0.53002 0.53820 0.54716 0.56497 0.81789 RFO step: Lambda=-4.65401314D-07. 1 2 3 0.00186983 0.00000192 0.00000000 0.00000099 0.00000012 0.00000012 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.72489 1.89847 2.37650 2.58108 2.57419 2.59333 2.57429 2.90377 2.94697 2.08196 2.67219 2.85552 2.68008 2.66802 2.06785 2.66445 2.06722 2.67516 2.06969 2.66917 2.06998 2.06782 2.67351 2.06893 2.67470 2.06819 2.07077 1.83631 2.06929 2.05468 1.92579 1.92223 1.90414 1.89359 1.92122 1.89667 1.98076 2.14078 2.16162 2.11583 2.10432 2.06296 2.05654 2.14297 2.08363 2.06630 2.08393 2.13295 2.07371 2.06984 2.13964 2.08164 2.10018 2.10137 2.13988 2.02761 2.11569 2.06844 2.11768 2.09705 2.07343 2.10497 2.10478 2.07197 2.11649 2.09472 2.14957 2.02620 2.10740 -0.44771 1.64236 -2.56047 3.13060 -0.00457 0.00574 -3.13925 -3.12833 0.00311 0.00537 -3.14140 0.35601 -2.79209 -1.75128 1.38381 2.45856 -0.68955 -0.59560 2.53228 1.51389 -1.64141 -2.68051 0.44737 -0.00273 -3.14009 -3.13723 0.00859 -3.07305 0.07833 0.08215 -3.04965 -0.00740 3.13609 3.12389 -0.01580 0.00887 -3.12934 -3.13709 0.00789 0.00323 -3.13651 -3.14033 0.00310 -0.00779 3.13903 3.13041 -0.00595 0.00042 3.13685 -3.13760 -0.00117 0.00457 -3.13617 -3.13886 0.00358 -0.00926 3.13773 3.13149 -0.00470 0.00019 -0.00016 0.00017 -0.00004 -0.00007 -0.00010 0.00005 0.00009 -0.00015 0.00000 -0.00006 -0.00006 0.00003 0.00012 0.00000 0.00001 0.00000 -0.00005 0.00001 0.00011 0.00001 0.00001 0.00004 0.00001 0.00001 0.00002 0.00000 0.00005 0.00000 -0.00002 0.00007 0.00000 -0.00006 -0.00004 -0.00002 0.00005 0.00003 0.00005 -0.00008 0.00000 0.00000 -0.00001 -0.00007 0.00006 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00007 -0.00004 -0.00002 -0.00001 0.00003 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00003 -0.00004 -0.00003 0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00032 0.00017 -0.00013 -0.00008 -0.00011 0.00008 0.00030 -0.00020 -0.00005 -0.00013 -0.00001 0.00000 0.00026 -0.00008 0.00003 -0.00005 -0.00007 0.00002 0.00018 0.00005 -0.00003 0.00008 0.00001 -0.00005 -0.00002 0.00000 0.00007 -0.00014 0.00006 -0.00010 0.00003 -0.00086 0.00009 0.00033 0.00054 0.00008 0.00026 -0.00034 -0.00039 -0.00007 0.00046 -0.00004 0.00004 -0.00001 -0.00013 0.00017 -0.00004 -0.00008 0.00044 -0.00036 -0.00003 -0.00007 0.00010 0.00007 0.00008 -0.00014 -0.00002 0.00003 -0.00001 0.00004 -0.00002 -0.00003 -0.00001 -0.00002 0.00003 -0.00006 -0.00005 0.00011 0.00071 0.00077 0.00092 -0.00010 0.00037 -0.00013 0.00014 0.00014 -0.00009 0.00008 -0.00009 -0.00069 -0.00116 -0.00071 -0.00119 -0.00161 -0.00209 -0.00027 -0.00031 -0.00032 -0.00036 0.00043 0.00039 -0.00032 -0.00017 0.00019 0.00035 0.00086 0.00107 0.00091 0.00112 0.00005 0.00005 -0.00018 -0.00018 0.00004 0.00000 -0.00012 -0.00016 0.00000 -0.00003 0.00000 -0.00003 0.00018 0.00025 0.00022 0.00029 -0.00014 -0.00021 -0.00042 -0.00049 -0.00001 0.00007 0.00002 0.00010 -0.00003 0.00014 -0.00011 0.00006 0.00067 -0.00013 0.00010 -0.00001 -0.00012 -0.00015 0.00007 0.00016 -0.00054 0.00000 -0.00013 -0.00011 0.00003 0.00015 0.00004 0.00000 0.00000 -0.00011 0.00000 0.00012 0.00000 0.00004 0.00002 0.00001 0.00000 0.00004 -0.00001 0.00043 0.00003 -0.00010 0.00038 0.00008 -0.00007 -0.00003 -0.00049 0.00012 0.00011 0.00005 -0.00016 0.00018 -0.00001 -0.00017 -0.00019 0.00016 0.00003 -0.00004 -0.00003 0.00006 -0.00010 0.00018 -0.00009 -0.00003 -0.00011 0.00014 -0.00006 0.00019 -0.00013 0.00004 0.00012 -0.00016 0.00001 0.00001 -0.00002 0.00000 -0.00006 0.00007 0.00002 -0.00010 0.00008 -0.00029 -0.00003 0.00012 0.00005 0.00004 0.00030 -0.00008 -0.00014 0.00004 -0.00006 0.00027 0.00026 0.00026 -0.00005 -0.00005 0.00010 0.00011 -0.00132 -0.00138 -0.00082 -0.00088 -0.00136 -0.00141 -0.00033 -0.00044 -0.00033 -0.00045 0.00192 0.00174 0.00197 0.00179 -0.00005 -0.00014 0.00014 0.00005 0.00027 -0.00004 0.00039 0.00008 0.00007 0.00004 0.00017 0.00014 0.00004 0.00015 0.00035 0.00045 -0.00034 -0.00044 0.00006 -0.00004 -0.00009 -0.00014 -0.00006 -0.00011 0.00008 -0.00025 0.00014 -0.00020 0.00063 -0.00045 0.00027 -0.00014 -0.00020 -0.00026 0.00015 0.00046 -0.00073 -0.00006 -0.00026 -0.00013 0.00002 0.00040 -0.00004 0.00004 -0.00005 -0.00018 0.00003 0.00031 0.00004 0.00000 0.00011 0.00001 -0.00005 0.00002 -0.00001 0.00050 -0.00011 -0.00004 0.00029 0.00010 -0.00093 0.00006 -0.00016 0.00066 0.00019 0.00031 -0.00050 -0.00020 -0.00008 0.00028 -0.00023 0.00021 0.00002 -0.00017 0.00015 0.00002 -0.00017 0.00062 -0.00045 -0.00006 -0.00017 0.00023 0.00001 0.00026 -0.00027 0.00002 0.00015 -0.00016 0.00005 0.00000 -0.00005 -0.00001 -0.00008 0.00009 -0.00004 -0.00015 0.00019 0.00042 0.00074 0.00104 -0.00005 0.00041 0.00017 0.00005 -0.00001 -0.00005 0.00002 0.00018 -0.00043 -0.00090 -0.00077 -0.00123 -0.00151 -0.00198 -0.00159 -0.00169 -0.00115 -0.00124 -0.00092 -0.00102 -0.00065 -0.00061 -0.00014 -0.00010 0.00278 0.00282 0.00288 0.00291 0.00000 -0.00009 -0.00004 -0.00013 0.00031 -0.00004 0.00027 -0.00008 0.00008 0.00002 0.00017 0.00011 0.00022 0.00040 0.00057 0.00075 -0.00048 -0.00065 -0.00036 -0.00053 -0.00010 -0.00007 -0.00004 -0.00001 0.00006 -0.00011 0.00002 -0.00014 2.72552 1.89802 2.37677 2.58094 2.57399 2.59307 2.57444 2.90423 2.94623 2.08191 2.67193 2.85539 2.68010 2.66843 2.06781 2.66449 2.06717 2.67498 2.06972 2.66947 2.07002 2.06782 2.67361 2.06894 2.67464 2.06821 2.07076 1.83680 2.06918 2.05464 1.92608 1.92233 1.90321 1.89364 1.92106 1.89733 1.98094 2.14109 2.16113 2.11562 2.10424 2.06324 2.05632 2.14318 2.08365 2.06613 2.08407 2.13298 2.07353 2.07046 2.13919 2.08158 2.10000 2.10160 2.13989 2.02788 2.11541 2.06846 2.11783 2.09689 2.07349 2.10496 2.10473 2.07196 2.11641 2.09481 2.14953 2.02605 2.10760 -0.44729 1.64310 -2.55943 3.13055 -0.00416 0.00591 -3.13920 -3.12834 0.00306 0.00539 -3.14122 0.35558 -2.79299 -1.75204 1.38257 2.45705 -0.69152 -0.59720 2.53059 1.51274 -1.64265 -2.68144 0.44635 -0.00338 -3.14070 -3.13737 0.00849 -3.07028 0.08115 0.08503 -3.04673 -0.00740 3.13600 3.12385 -0.01594 0.00918 -3.12938 -3.13682 0.00781 0.00331 -3.13650 -3.14016 0.00321 -0.00757 3.13943 3.13099 -0.00520 -0.00006 3.13619 -3.13796 -0.00171 0.00447 -3.13624 -3.13890 0.00357 -0.00921 3.13762 3.13151 -0.00484 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000186 0.000043 0.005549 0.001869 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.695996e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 4 4 5 5 5 6 7 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 5 21 7 6 12 8 16 6 7 17 9 8 10 11 18 14 19 13 20 13 22 23 15 24 16 25 26 1.4419 1.0046 1.2576 1.3658 1.3622 1.3723 1.3623 1.5366 1.5595 1.1017 1.4141 1.5111 1.4182 1.4119 1.0943 1.41 1.0939 1.4156 1.0952 1.4125 1.0954 1.0942 1.4148 1.0948 1.4154 1.0944 1.0958 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 6 8 1 1 1 6 6 7 3 3 5 2 2 5 4 4 7 6 6 11 8 8 14 9 9 13 3 3 13 11 11 12 10 10 15 14 14 16 4 4 15 1 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 21 12 16 6 7 17 7 17 17 5 9 9 5 8 8 7 10 10 11 18 18 14 19 19 13 20 20 13 22 22 12 23 23 15 24 24 16 25 25 15 26 26 105.2126 118.5614 117.7243 110.3398 110.1356 109.0993 108.4946 110.0778 108.671 113.489 122.6579 123.852 121.2279 120.5685 118.1989 117.8313 122.7832 119.383 118.3902 119.4001 122.2092 118.8146 118.5931 122.5923 119.2689 120.3313 120.3994 122.6061 116.1737 121.2198 118.5129 121.3342 120.1522 118.799 120.6057 120.5952 118.7151 121.2661 120.0187 123.1612 116.0928 120.7454 -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 = 0.0|-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 = -0.0001|-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 = 0.0001|-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 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 21 21 21 12 12 6 6 16 16 8 8 1 1 7 7 17 17 1 1 6 6 17 17 3 3 5 5 2 2 5 5 4 4 7 7 6 6 18 18 8 8 19 19 9 9 20 20 3 3 22 22 10 10 24 24 14 14 25 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 5 5 5 6 6 12 12 8 8 16 16 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 6 7 17 5 9 13 22 7 10 15 26 3 9 3 9 3 9 2 8 2 8 2 8 11 18 11 18 4 10 4 10 14 19 14 19 13 20 13 20 15 24 15 24 12 23 12 23 11 23 11 23 16 25 16 25 4 26 4 -25.6522 94.1002 -146.704 179.3702 -0.2618 0.3291 -179.866 -179.24 0.1785 0.3075 -179.9888 20.3981 -159.975 -100.3407 79.2863 140.8649 -39.5082 -34.1255 145.089 86.7395 -94.0459 -153.5821 25.6324 -0.1566 -179.914 -179.7502 0.4924 -176.073 4.4881 4.707 -174.7318 -0.4238 179.6848 178.9859 -0.9055 0.5081 -179.2982 -179.7418 0.452 0.1853 -179.7091 -179.9279 0.1777 -0.4465 179.8531 179.3595 -0.3408 0.0242 179.7282 -179.7711 -0.0671 0.2621 -179.6891 -179.8435 0.2054 -0.5307 179.7789 179.421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.1405999999999 AuxInfo=1/0/N:11,14,13,15,9,10,12,16,6,8,5,7,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.2,14.2,16.1/rA:26OO1N2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s3s5;s2s5;s4s7;s6;s8;s9;s3;s11s12;s10;s14;s4s15;s5;s9;s10;s11;s1;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.637860 0.000000 2.901093 3.584665 0.000000 4.225402 3.519673 3.797677 0.000000 1.424588 2.412234 2.421050 2.831276 0.000000 2.396701 3.466211 1.343282 3.030223 1.511754 0.000000 2.423699 1.248373 3.003238 2.375074 1.545076 2.551379 0.000000 3.784750 2.343798 3.698139 1.351907 2.606818 3.201207 1.452999 0.000000 3.422329 4.675628 2.417645 3.238123 2.484588 1.376123 3.602137 3.904336 0.000000 4.881782 2.781783 4.753995 2.417572 3.876509 4.487922 2.462018 1.385579 5.241653 0.000000 4.568327 5.763623 2.795310 4.171676 3.749480 2.361402 4.743259 4.917844 1.390521 6.156120 0.000000 4.145691 4.883886 1.351886 4.571404 3.653372 2.280931 4.261011 4.712594 2.728813 5.711974 2.378473 0.000000 4.875557 5.862378 2.417508 4.774456 4.220650 2.709072 5.025269 5.276513 2.405167 6.375274 1.390480 1.385585 0.000000 6.127433 4.169069 5.712884 2.795198 4.984428 5.406198 3.719648 2.378376 5.916717 1.390538 6.692804 6.481002 6.962162 0.000000 6.433335 4.949161 5.791386 2.417406 5.120613 5.316492 4.181058 2.728652 5.500597 2.405243 6.162233 6.387705 6.590843 1.390539 0.000000 5.576346 4.636776 4.911998 1.351871 4.181970 4.243719 3.608377 2.297568 4.231148 2.728760 4.925351 5.479096 5.523913 2.378357 1.385434 0.000000 2.024318 3.091496 3.348902 2.776330 1.096192 2.168549 2.140911 2.856019 2.580181 4.158469 3.966350 4.447052 4.744928 5.123003 5.089500 4.047542 0.000000 3.682420 5.005138 3.395914 3.228721 2.714980 2.161634 3.864679 4.063421 1.083989 5.425502 2.151479 3.812704 3.390359 6.021037 5.489425 4.144809 2.344824 0.000000 5.003731 2.526267 5.108438 3.401080 4.260492 5.009116 2.722118 2.170423 5.948191 1.084718 6.886191 6.145299 6.983691 2.144992 3.386631 3.813472 4.664461 6.197479 0.000000 5.470166 6.733987 3.881148 4.772277 4.632262 3.355003 5.652349 5.699248 2.151471 6.932075 1.085839 3.370260 2.151314 7.330001 6.626317 5.340745 4.658523 2.482386 7.740569 0.000000 0.972706 2.695287 2.492745 4.628574 1.959113 2.475914 2.703636 4.086549 3.676021 5.085477 4.615535 3.704249 4.639067 6.365263 6.752680 5.962740 2.829352 4.177710 5.108972 5.601790 0.000000 4.816003 5.324840 2.062262 5.385240 4.482787 3.246965 4.901860 5.369250 3.813057 6.200826 3.374416 1.084992 2.153105 6.971512 6.994838 6.232112 5.375656 4.896707 6.511388 4.286191 4.199861 0.000000 5.920535 6.877936 3.390704 5.692191 5.304079 3.792723 6.067297 6.242586 3.395067 7.272795 2.159000 2.155340 1.083963 7.762021 7.325277 6.301113 5.814563 4.297224 7.889033 2.493913 5.630018 2.500452 0.000000 7.029372 4.851579 6.627892 3.881037 5.966397 6.421003 4.608181 3.370348 6.981993 2.151617 7.723227 7.376847 7.915857 1.085840 2.151230 3.370054 6.136926 7.106377 2.471992 8.364635 7.221571 7.773831 8.676483 0.000000 7.496236 6.019346 6.742168 3.390645 6.162724 6.278015 5.264299 3.812292 6.335203 3.395095 6.878925 7.222835 7.316939 2.158995 1.083952 2.155276 6.079661 6.279691 4.291598 7.228816 7.820015 7.805161 7.960110 2.493676 0.000000 6.135610 5.554934 5.337156 2.061919 4.715767 4.573381 4.436495 3.261258 4.223958 3.813016 4.750416 5.720130 5.496444 3.374529 2.153283 1.085023 4.449129 4.006906 4.897616 4.947798 6.561605 6.536528 6.178464 4.286258 2.500885 0.000000 0.8369017 0.4160512 0.3270690 -9.95460 -9.95269 -9.95139 -9.94397 -9.93844 -9.93800 -9.93525 -9.92960 -9.92336 -9.91677 -9.91320 -0.96995 -0.93262 -0.89950 -0.88452 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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 -18.75882 -18.74573 -14.01986 -14.00438 -9.98297 -9.95460 -9.95269 -9.95139 -9.94397 -9.93844 -9.93800 -9.93525 -9.92960 -9.92336 -9.91677 -9.91320 -0.96995 -0.93262 -0.89950 -0.88452 -0.76194 -0.74632 -0.73440 -0.71884 -0.65658 -0.61065 -0.59462 -0.58502 -0.56478 -0.52622 -0.48834 -0.48103 -0.46748 -0.45279 -0.43977 -0.43074 -0.41561 -0.40699 -0.40264 -0.38783 -0.37498 -0.37078 -0.36792 -0.35667 -0.34188 -0.33629 -0.32911 -0.28455 -0.27956 -0.26516 -0.26074 -0.25347 -0.23106 -0.22437 -0.21188 -0.19724 -0.11047 -0.07549 -0.06425 -0.04780 -0.01316 0.07409 0.08498 0.09010 0.09527 0.10117 0.11597 0.11786 0.12323 0.12682 0.13002 0.14353 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6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13228 0.85950 0.94369 0.90505 1.23829 1.09243 1.13522 0.43081 0.34331 0.33230 1.13254 0.85913 0.97938 0.85643 1.26248 1.10218 1.00378 0.41234 0.25116 0.31450 1.15970 0.83030 0.88496 0.73938 0.90368 1.04365 1.00139 0.17644 0.25052 0.02956 1.15974 0.83024 0.88970 0.75464 1.09218 0.92594 0.91610 0.27179 -0.07823 0.25022 1.17432 0.81385 0.73975 0.63275 0.85902 0.78192 0.96010 0.05423 0.03266 0.23008 1.17435 0.81393 0.77366 0.30577 0.82148 0.89542 0.87647 0.10157 0.08669 -0.05873 1.17459 0.81365 0.79685 0.34063 0.89090 0.85330 0.73796 0.07734 0.08216 0.11405 1.17430 0.81378 0.77201 0.37325 0.91692 0.88203 0.82566 0.07144 -0.05097 0.16922 1.17432 0.81402 0.75753 0.49448 0.82741 0.88047 0.94258 0.14598 0.06626 0.21308 1.17433 0.81400 0.75807 0.51215 0.89136 0.93814 0.81113 0.04548 0.15030 0.19231 1.17440 0.81410 0.76006 0.50439 0.80910 0.89101 0.92141 0.14923 0.16464 0.01754 1.17438 0.81412 0.77031 0.48121 0.79906 0.85532 0.95242 0.18985 0.16706 0.18349 1.17434 0.81414 0.75603 0.49335 0.83534 0.89319 0.91529 0.20477 0.12398 -0.02760 1.17439 0.81410 0.76004 0.51167 0.91478 0.90319 0.80388 0.16246 -0.02875 0.18023 1.17437 0.81410 0.76004 0.49365 0.90284 0.92437 0.80776 0.07485 0.08326 0.12578 1.17438 0.81408 0.77104 0.47932 0.88000 0.90293 0.82589 0.15832 0.17328 0.20311 0.51566 0.22999 0.51818 0.22975 0.51168 0.19562 0.52033 0.23698 0.48768 0.15116 0.52222 0.23010 0.51776 0.24343 0.51884 0.22980 0.51709 0.23822 0.52165 0.22814 -1.7304 -6.1861 0.1043 6.4244 -72.3108 -97.1389 -89.3314 -1.1975 0.1370 2.9038 13.9496 -10.8786 -3.0710 -1.1975 0.1370 2.9038 -46.6316 -52.7775 -0.9270 1.0949 -36.4650 29.7153 5.5429 -7.1802 1.4058 4.3839 -2680.2994 -1299.9886 -433.2142 -0.6509 -31.8360 23.9617 44.2667 15.1764 -2.6548 -590.4204 -534.7687 -292.2037 6.4675 33.4919 -31.6839 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 0 204.1405999999999 AuxInfo=1/0/N:11,14,13,15,9,10,12,16,6,8,5,7,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.2,14.2,16.1/rA:26OO1N2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s3s5;s2s5;s4s7;s6;s8;s9;s3;s11s12;s10;s14;s4s15;s5;s9;s10;s11;s1;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.812700 0.000000 2.624891 3.595932 0.000000 4.194541 3.613711 4.825828 0.000000 1.441949 2.459061 2.428938 2.895092 0.000000 2.445546 3.222699 1.365847 3.526054 1.536611 0.000000 2.461571 1.257589 3.325004 2.470414 1.559467 2.512647 0.000000 3.772999 2.407854 4.521592 1.372333 2.634827 3.434198 1.511077 0.000000 3.764862 4.168144 2.439169 3.377500 2.604135 1.414060 3.296564 3.673768 0.000000 4.904671 2.852044 5.650971 2.449976 3.932527 4.693655 2.529370 1.418236 4.897764 0.000000 4.843315 5.214486 2.823907 4.677276 3.872028 2.427226 4.530681 4.941900 1.411857 6.044780 0.000000 3.970086 4.717899 1.362200 5.762537 3.701911 2.345249 4.497570 5.550324 2.780186 6.620936 2.430647 0.000000 4.932327 5.450878 2.433975 5.745410 4.308752 2.776358 5.032921 5.767692 2.439611 6.831361 1.415634 1.412461 0.000000 6.136517 4.259940 6.838520 2.842059 5.067037 5.761329 3.817553 2.434538 5.701745 1.409965 6.803425 7.734393 7.759411 0.000000 6.404212 5.049063 7.044694 2.443032 5.200121 5.810226 4.286011 2.775069 5.500984 2.431347 6.602320 7.889804 7.739313 1.414758 0.000000 5.531371 4.744481 6.121103 1.362254 4.254895 4.803938 3.716821 2.340610 4.417283 2.774036 5.582671 6.964161 6.778873 2.434959 1.415388 0.000000 2.081500 3.291074 3.270864 2.471012 1.101728 2.176540 2.178482 2.693222 2.806850 4.075609 4.168249 4.442955 4.844426 4.990977 4.857943 3.743036 0.000000 4.166374 4.390078 3.413284 2.613755 2.825720 2.171676 3.327129 3.257069 1.094259 4.477992 2.199474 3.873269 3.448200 5.066663 4.654291 3.484250 2.671711 0.000000 4.999549 2.513238 5.758727 3.417376 4.252194 5.018255 2.706771 2.166349 5.420873 1.093926 6.495739 6.731915 7.094154 2.201437 3.443584 3.866130 4.618432 5.189327 0.000000 5.845642 6.088345 3.919105 5.064927 4.776829 3.427570 5.341451 5.505177 2.180516 6.534204 1.095233 3.430574 2.184648 7.105010 6.753607 5.749470 4.924530 2.548289 7.076764 0.000000 1.004627 2.967342 1.992603 4.831000 1.961819 2.348115 2.883549 4.321569 3.756844 5.397632 4.601281 3.271421 4.414823 6.693861 7.037530 6.191205 2.824778 4.394423 5.379469 5.668581 0.000000 4.504019 5.300327 2.090885 6.770208 4.519059 3.317538 5.279525 6.450376 3.874817 7.456495 3.436517 1.095385 2.190617 8.633930 8.881203 7.998799 5.329045 4.967155 7.449334 4.356707 3.646606 0.000000 5.971613 6.441205 3.413601 6.750026 5.400725 3.869993 6.088058 6.788836 3.442088 7.794737 2.193737 2.178323 1.094242 8.680338 8.647441 7.714923 5.927022 4.374354 8.034047 2.538913 5.389954 2.529879 0.000000 7.050686 4.943406 7.755280 3.936884 6.054717 6.746662 4.707506 3.435313 6.705427 2.181398 7.747143 8.626293 8.661563 1.094828 2.185610 3.435391 6.039022 6.102936 2.556709 8.023166 7.576996 9.484207 9.547921 0.000000 7.460808 6.130883 8.075669 3.419552 6.249475 6.817506 5.379423 3.868729 6.393974 3.435088 7.425394 8.871646 8.626100 2.192391 1.094437 2.179689 5.836156 5.478699 4.372883 7.456274 8.111973 9.881791 9.491339 2.540032 0.000000 6.088395 5.677638 6.594838 2.090368 4.806893 5.235216 4.560394 3.316438 4.658014 3.869403 5.740214 7.357668 7.035381 3.437187 2.188588 1.095805 4.118740 3.609701 4.960749 5.760297 6.768169 8.427528 7.925845 4.356692 2.523128 0.000000 0.9928117 0.3352114 0.2861823 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 174 175 176 176 177 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 6206 LenP2D= 20973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.68D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 178 178 178 178 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -722.032935666678 -722.100916314047 -0.067980647369 -722.169359670803 -0.068443356757 -721.643164005218 0.526195665586 -722.212015584208 -0.568851578990 -722.253678562131 -0.041662977922 -722.257048067865 -0.003369505734 -722.257373020837 -0.000324952972 -722.257386062278 -0.000013041441 -722.257395056742 -0.000008994464 -722.257396861565 -0.000001804822 -722.257396987004 -0.000000125439 -722.257397023519 -0.000000036515 -722.257397177523 -0.000000154004 -722.257397195684 -0.000000018161 -722.257397196165 -0.000000000481 -722.257397196208 -0.000000000043 -722.257397196207 0.000000000001 -722.257397196 18 7.199395209224e+02 -3.744834844777e+03 1.273009873047e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.80798897e-01 -2.43377964e+00 4.10507871e-02 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.005768915 0.014917024 -0.019596010 -0.003879709 0.016869103 0.010310746 0.001886541 0.003934287 0.009125936 0.001594742 -0.009718461 -0.007591872 -0.008090744 -0.000873976 0.001636401 -0.029812155 0.020512722 -0.014720535 0.017892153 0.015760791 0.002664320 0.008999895 -0.002463547 -0.006921478 0.010057855 -0.018423572 -0.011774731 -0.017601130 0.004413342 0.011572147 0.006100051 -0.015064168 -0.014951482 0.002741274 0.010518741 0.022411837 0.007522248 -0.011051840 0.003436487 -0.016310888 0.002766208 0.010169792 -0.011214619 -0.008904695 0.002385198 0.017064897 -0.011571156 -0.014332569 0.001308507 -0.004150540 -0.004276334 -0.004246634 0.002132674 -0.004421506 0.004328511 0.007006899 0.000817475 0.002489196 -0.005268763 -0.003745345 0.004349103 0.004937150 0.017618243 0.002768172 0.000233971 0.007646170 0.003916931 -0.004050657 0.003989205 -0.005592773 0.000516257 0.003263667 -0.003350249 -0.006036756 -0.000873164 0.001309909 -0.006941037 -0.003842596 0.029812155 0.010118894 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -722.276655842671 -722.276687533530 -0.000031690859 -722.276679879614 0.000007653916 -722.276688784290 -0.000008904677 -722.276689020856 -0.000000236566 -722.276689067094 -0.000000046238 -722.276689070093 -0.000000002999 -722.276689070191 -0.000000000098 -722.276689070226 -0.000000000035 -722.276689070 9 7.188653607631e+02 -3.690588019903e+03 1.246444675547e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 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 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 -18.766708 -18.738801 -14.027278 -14.013537 -9.994680 -9.965955 -9.962040 -9.957765 -9.955006 -9.949056 -9.947801 -9.944059 -9.938406 -9.934906 -9.926740 -9.923867 -0.965466 -0.919950 -0.891130 -0.874702 -0.756005 -0.741094 -0.728624 -0.715471 -0.653880 -0.605434 -0.593303 -0.583741 -0.562797 -0.518890 -0.485954 -0.475258 -0.462100 -0.448694 -0.441098 -0.433730 -0.415984 -0.408355 -0.395684 -0.383619 -0.378706 -0.372930 -0.367490 -0.357592 -0.345879 -0.343952 -0.328465 -0.284138 -0.274735 -0.268468 -0.260904 -0.248765 -0.237524 -0.226378 -0.222336 -0.194025 -0.116811 -0.081989 -0.070771 -0.059747 -0.025218 0.066456 0.072483 0.080511 0.088530 0.101060 0.108624 0.109910 0.120307 0.124423 0.129358 0.137538 0.153876 0.158165 0.168556 0.187165 0.196217 0.200344 0.207433 0.209588 0.217224 0.228336 0.236050 0.245676 0.250149 0.261549 0.272373 0.280108 0.283558 0.288999 0.305344 0.317161 0.318787 0.325515 0.329454 0.340342 0.341455 0.348817 0.357961 0.360223 0.365779 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2.803743 2.796302 2.812142 2.699841 2.813341 2.885235 2.687676 2.767419 2.815210 2.917102 2.726724 2.634290 2.671559 2.819013 2.708298 2.685581 2.704576 2.970205 2.881133 3.227922 2.937036 3.935012 3.685166 5.137731 5.076733 57.411186 57.406070 57.413730 57.408612 57.404233 57.404354 57.397471 57.396457 57.381615 57.393837 57.385114 57.386222 80.069988 80.069465 105.844513 105.845772 7.188653607631D+02 PT2720.500S 2017-06-20T17:41:38.000+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 O O N N C C C C C C C C C C C C H H H H H H H H H H -0.412870 -0.173915 -0.019596 -0.012310 -0.278678 0.209381 0.118558 0.052358 -0.316139 -0.287256 -0.205865 -0.387223 -0.182829 -0.195971 -0.161014 -0.382349 0.254346 0.252071 0.292699 0.242690 0.361161 0.247682 0.238811 0.251360 0.244689 0.250209 0.00000 -9.96596 -9.96204 -9.95777 -9.95501 -9.94906 -9.94780 -9.94406 -9.93841 -9.93491 -9.92674 -9.92387 -0.96547 -0.91995 -0.89113 -0.87470 -0.75601 -0.74109 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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 -18.76671 -18.73880 -14.02728 -14.01354 -9.99468 -9.96596 -9.96204 -9.95777 -9.95501 -9.94906 -9.94780 -9.94406 -9.93841 -9.93491 -9.92674 -9.92387 -0.96547 -0.91995 -0.89113 -0.87470 -0.75601 -0.74109 -0.72862 -0.71547 -0.65388 -0.60543 -0.59330 -0.58374 -0.56280 -0.51889 -0.48595 -0.47526 -0.46210 -0.44869 -0.44110 -0.43373 -0.41598 -0.40835 -0.39568 -0.38362 -0.37871 -0.37293 -0.36749 -0.35759 -0.34588 -0.34395 -0.32847 -0.28414 -0.27473 -0.26847 -0.26090 -0.24876 -0.23752 -0.22638 -0.22234 -0.19402 -0.11681 -0.08199 -0.07077 -0.05975 -0.02522 0.06646 0.07248 0.08051 0.08853 0.10106 0.10862 0.10991 0.12031 0.12442 0.12936 0.13754 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0.02870 -0.01115 -0.00412 -0.01166 -0.02029 -0.04671 -0.08319 0.01979 -0.00364 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13233 0.85945 0.94391 0.92269 1.16831 1.03884 1.23690 0.37327 0.32696 0.43444 1.13256 0.85910 0.98152 0.85892 1.25965 1.05014 1.04878 0.42301 0.30851 0.24870 1.15969 0.83041 0.87921 0.74681 0.91464 1.15475 0.87262 -0.00517 0.33046 0.20514 1.15976 0.83028 0.88531 0.77106 1.07798 0.87582 0.96794 0.24956 0.09527 0.14624 1.17435 0.81395 0.73580 0.63825 0.87282 0.76214 0.95019 0.04340 0.03217 0.22356 1.17443 0.81396 0.76736 0.38015 0.84255 0.91954 0.78919 -0.00794 0.04909 0.14289 1.17468 0.81370 0.79507 0.37137 0.86998 0.75835 0.81678 0.05567 0.13472 0.05871 1.17441 0.81388 0.76719 0.43495 0.90176 0.82819 0.83870 0.05642 0.08079 0.05745 1.17437 0.81405 0.75381 0.54013 0.90420 0.90961 0.80805 0.14666 0.03137 0.22056 1.17440 0.81403 0.75864 0.53344 0.87999 0.83809 0.88976 0.01640 0.16188 0.19342 1.17445 0.81415 0.76085 0.51032 0.87114 0.94378 0.77867 0.01638 0.15176 0.16024 1.17443 0.81418 0.77088 0.48974 0.86779 0.91562 0.79772 0.16568 0.15249 0.20581 1.17440 0.81418 0.75653 0.51679 0.89300 0.91581 0.80362 0.12501 -0.00232 0.18207 1.17444 0.81414 0.76020 0.52449 0.91166 0.81814 0.86645 0.13759 0.09113 0.08992 1.17443 0.81415 0.76030 0.51419 0.90323 0.83775 0.86117 0.10359 0.16263 0.02558 1.17443 0.81414 0.77072 0.49572 0.86037 0.82533 0.89524 0.15520 0.18911 0.18667 0.50932 0.21135 0.50934 0.21396 0.50728 0.20834 0.51463 0.24553 0.46239 0.16607 0.51611 0.23655 0.51315 0.25349 0.51368 0.23772 0.51255 0.24932 0.51575 0.23696 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 O O N N C C C C C C C C C C C C H H H H H H H H H H -0.437093 -0.170886 -0.088547 -0.059213 -0.246637 0.128778 0.150962 0.046254 -0.302810 -0.260055 -0.181732 -0.354339 -0.179091 -0.188159 -0.157017 -0.366927 0.279335 0.276698 0.284381 0.239838 0.371538 0.247332 0.233363 0.248609 0.238127 0.247292 0.00000 -7.68519878e-01 -2.49622615e+00 5.85888311e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9534 -6.3448 0.0149 6.6387 -64.8872 -96.8196 -94.1595 0.0986 4.4329 2.6975 20.4016 -11.5308 -8.8707 0.0986 4.4329 2.6975 -35.1137 -36.7884 -7.6217 -1.6387 -36.9423 32.1299 -10.4081 -8.6951 -5.6588 -6.3276 -3136.1886 -1072.9140 -468.1196 -26.3363 -78.9223 -122.8544 -33.4489 -151.4773 -60.7836 -697.0621 -654.2344 -265.0325 2.1159 -7.0668 -19.8026 0 -722.2766891 9.683E-9 8.521E-5 15.168076,-8.5728931,-6.5951829,0.0733376,3.295788,2.0055458 C01 [X(C12H10N2O2)] -0.7685199 -2.4962262 0.0058589 @ 0.000152541 0.000159500 0.000062445 0.000012183 0.000068203 0.000156198 0.000007933 -0.000055030 0.000007432 0.000096183 0.000084115 0.000083328 -0.000294199 -0.000153462 0.000116958 0.000161963 -0.000114802 0.000041139 0.000098235 -0.000110192 -0.000263667 -0.000012167 -0.000070150 -0.000085299 -0.000153080 0.000128651 -0.000059557 0.000042982 0.000078878 0.000029337 0.000169057 -0.000041975 0.000064668 -0.000081626 0.000165223 -0.000004440 -0.000061022 -0.000136205 -0.000040605 -0.000010463 0.000020928 0.000032114 0.000017729 -0.000011273 -0.000024084 -0.000059608 -0.000028797 -0.000003754 0.000060414 0.000035510 -0.000029853 -0.000008680 -0.000007871 0.000011054 -0.000042255 -0.000018135 0.000013630 -0.000027581 -0.000012736 -0.000002679 -0.000105747 0.000018429 -0.000118906 0.000021745 -0.000020196 0.000007055 0.000025295 0.000007652 -0.000008395 -0.000007804 0.000006986 0.000005821 -0.000019944 -0.000003111 0.000009242 0.000017917 0.000009860 0.000000816 204.1405999999999 AuxInfo=1/0/N:11,14,13,15,9,10,12,16,6,8,5,7,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.2,14.2,16.1/rA:26OO1N2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s3s5;s2s5;s4s7;s6;s8;s9;s3;s11s12;s10;s14;s4s15;s5;s9;s10;s11;s1;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000095624 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.1405999999999 0 1 AuxInfo=1/0/N:11,14,13,15,9,10,12,16,6,8,5,7,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.2,14.2,16.1/rA:26OO1N2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s3s5;s2s5;s4s7;s6;s8;s9;s3;s11s12;s10;s14;s4s15;s5;s9;s10;s11;s1;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9330.inp" -scrdir="/scratch/" chk=000095624-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000095624 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 (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| 0.000298 0.000092 0.038725 0.016717 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.027906e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1003.0012814026 180 424 180 56 56 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 26 26 26 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 0 204.1405999999999 AuxInfo=1/0/N:11,14,13,15,9,10,12,16,6,8,5,7,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.2,14.2,16.1/rA:26OO1N2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s3s5;s2s5;s4s7;s6;s8;s9;s3;s11s12;s10;s14;s4s15;s5;s9;s10;s11;s1;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.812700 0.000000 2.624891 3.595932 0.000000 4.194541 3.613712 4.825829 0.000000 1.441949 2.459061 2.428938 2.895092 0.000000 2.445546 3.222698 1.365847 3.526054 1.536610 0.000000 2.461571 1.257589 3.325004 2.470415 1.559467 2.512646 0.000000 3.772999 2.407854 4.521591 1.372333 2.634827 3.434197 1.511077 0.000000 3.764862 4.168144 2.439169 3.377501 2.604135 1.414061 3.296564 3.673768 0.000000 4.904672 2.852045 5.650972 2.449975 3.932527 4.693655 2.529371 1.418237 4.897764 0.000000 4.843315 5.214486 2.823908 4.677276 3.872028 2.427227 4.530681 4.941900 1.411857 6.044780 0.000000 3.970086 4.717899 1.362201 5.762537 3.701911 2.345250 4.497569 5.550324 2.780186 6.620936 2.430647 0.000000 4.932327 5.450877 2.433974 5.745410 4.308752 2.776358 5.032920 5.767691 2.439610 6.831361 1.415634 1.412461 0.000000 6.136518 4.259940 6.838521 2.842059 5.067038 5.761329 3.817553 2.434539 5.701745 1.409965 6.803425 7.734393 7.759411 0.000000 6.404212 5.049063 7.044694 2.443032 5.200120 5.810226 4.286012 2.775070 5.500984 2.431346 6.602320 7.889803 7.739312 1.414758 0.000000 5.531372 4.744481 6.121104 1.362255 4.254896 4.803938 3.716822 2.340611 4.417283 2.774036 5.582672 6.964161 6.778873 2.434959 1.415388 0.000000 2.081500 3.291073 3.270864 2.471011 1.101727 2.176539 2.178482 2.693221 2.806850 4.075609 4.168250 4.442954 4.844425 4.990977 4.857942 3.743036 0.000000 4.166375 4.390079 3.413284 2.613756 2.825720 2.171676 3.327129 3.257069 1.094260 4.477993 2.199474 3.873269 3.448200 5.066663 4.654291 3.484251 2.671712 0.000000 4.999549 2.513238 5.758727 3.417376 4.252194 5.018254 2.706771 2.166349 5.420873 1.093927 6.495739 6.731914 7.094153 2.201437 3.443584 3.866130 4.618431 5.189327 0.000000 5.845642 6.088345 3.919105 5.064927 4.776829 3.427570 5.341451 5.505177 2.180516 6.534204 1.095233 3.430574 2.184648 7.105011 6.753607 5.749470 4.924530 2.548288 7.076763 0.000000 1.004627 2.967342 1.992603 4.831000 1.961818 2.348115 2.883549 4.321569 3.756844 5.397632 4.601281 3.271421 4.414822 6.693862 7.037530 6.191205 2.824778 4.394423 5.379469 5.668580 0.000000 4.504019 5.300327 2.090885 6.770209 4.519059 3.317538 5.279525 6.450376 3.874817 7.456495 3.436517 1.095385 2.190617 8.633931 8.881202 7.998799 5.329045 4.967155 7.449334 4.356708 3.646605 0.000000 5.971614 6.441205 3.413602 6.750027 5.400726 3.869994 6.088058 6.788837 3.442089 7.794737 2.193737 2.178323 1.094243 8.680338 8.647441 7.714923 5.927023 4.374354 8.034047 2.538913 5.389954 2.529879 0.000000 7.050686 4.943406 7.755280 3.936884 6.054717 6.746661 4.707506 3.435313 6.705427 2.181398 7.747143 8.626292 8.661562 1.094828 2.185611 3.435391 6.039022 6.102936 2.556708 8.023166 7.576996 9.484207 9.547921 0.000000 7.460808 6.130883 8.075669 3.419552 6.249475 6.817506 5.379423 3.868729 6.393974 3.435087 7.425394 8.871645 8.626099 2.192391 1.094437 2.179689 5.836155 5.478699 4.372883 7.456274 8.111972 9.881791 9.491339 2.540032 0.000000 6.088396 5.677639 6.594838 2.090369 4.806893 5.235216 4.560395 3.316438 4.658015 3.869403 5.740214 7.357668 7.035381 3.437187 2.188588 1.095805 4.118741 3.609701 4.960749 5.760298 6.768169 8.427529 7.925846 4.356692 2.523127 0.000000 C12H10N2O2 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 0 204.1405999999999 AuxInfo=1/0/N:11,14,13,15,9,10,12,16,6,8,5,7,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.2,14.2,16.1/rA:26OO1N2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s3s5;s2s5;s4s7;s6;s8;s9;s3;s11s12;s10;s14;s4s15;s5;s9;s10;s11;s1;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9928115 0.3352114 0.2861823 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= 6786 NPrTT= 35346 LenC2= 6206 LenP2D= 20973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.68D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 178 178 178 178 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -722.063853862733 -722.122944927260 -0.059091064528 -722.194007887927 -0.071062960667 -721.685828186549 0.508179701378 -722.233315530782 -0.547487344233 -722.273131147793 -0.039815617012 -722.276415403951 -0.003284256158 -722.276639622395 -0.000224218444 -722.276654362943 -0.000014740548 -722.276664707110 -0.000010344167 -722.276691027573 -0.000026320464 -722.276691072743 -0.000000045170 -722.276691254933 -0.000000182190 -722.276691389026 -0.000000134093 -722.276691405134 -0.000000016108 -722.276691405657 -0.000000000523 -722.276691405745 -0.000000000088 -722.276691405767 -0.000000000022 -722.276691406 18 7.188653804633e+02 -3.690587981439e+03 1.246444628167e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 402653184 MDV= 269844732 LenX= 269844732 LenY= 269811891 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662833. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.57D-15 1.23D-09 XBig12= 3.62D+02 9.97D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.57D-15 1.23D-09 XBig12= 9.06D+01 1.78D+00. 78 vectors produced by pass 2 Test12= 8.57D-15 1.23D-09 XBig12= 4.26D-01 5.18D-02. 78 vectors produced by pass 3 Test12= 8.57D-15 1.23D-09 XBig12= 2.71D-04 1.74D-03. 63 vectors produced by pass 4 Test12= 8.57D-15 1.23D-09 XBig12= 4.75D-08 1.88D-05. 11 vectors produced by pass 5 Test12= 8.57D-15 1.23D-09 XBig12= 6.41D-12 2.51D-07. 3 vectors produced by pass 6 Test12= 8.57D-15 1.23D-09 XBig12= 1.57D-15 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 389 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.395 -11.383 142.035 7.278 -13.404 96.233 329.312 -43.033 309.784 21.000 -51.861 195.931 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1277.200S 2017-06-20T17:47:15.000+02:00 -18.76672 -18.73880 -14.02728 -14.01354 -9.99469 -9.96596 -9.96204 -9.95776 -9.95500 -9.94906 -9.94780 -9.94406 -9.93840 -9.93491 -9.92674 -9.92386 -0.96547 -0.91995 -0.89113 -0.87470 -0.75600 -0.74109 -0.72862 -0.71547 -0.65388 -0.60543 -0.59330 -0.58374 -0.56280 -0.51889 -0.48595 -0.47526 -0.46210 -0.44869 -0.44110 -0.43373 -0.41598 -0.40836 -0.39569 -0.38362 -0.37871 -0.37293 -0.36749 -0.35759 -0.34588 -0.34395 -0.32847 -0.28414 -0.27474 -0.26847 -0.26090 -0.24876 -0.23752 -0.22638 -0.22234 -0.19403 -0.11681 -0.08198 -0.07077 -0.05975 -0.02522 0.06646 0.07248 0.08051 0.08853 0.10106 0.10863 0.10992 0.12031 0.12442 0.12936 0.13753 0.15388 0.15816 0.16855 0.18717 0.19623 0.20034 0.20743 0.20959 0.21722 0.22834 0.23607 0.24568 0.25016 0.26151 0.27237 0.28012 0.28357 0.28899 0.30537 0.31716 0.31875 0.32554 0.32944 0.34035 0.34145 0.34882 0.35796 0.36022 0.36578 0.37270 0.37881 0.38152 0.38693 0.40216 0.40616 0.41123 0.43006 0.44721 0.45721 0.46206 0.47748 0.50236 0.51037 0.52849 0.54320 0.55260 0.55884 0.56759 0.57942 0.58919 0.59646 0.61754 0.62922 0.63515 0.65131 0.66733 0.70188 0.71119 0.73883 0.74924 0.77995 0.80549 0.80929 0.84068 0.86169 0.87158 0.88099 0.89099 0.90135 0.90637 0.92995 0.95266 0.97521 0.99243 1.03412 1.04075 1.05041 1.06903 1.09925 1.10987 1.14513 1.17562 1.20564 1.26190 1.29908 1.31409 1.40515 1.43668 1.46064 1.48637 1.66585 1.76869 22.27551 22.37142 22.45197 22.48289 22.50548 22.54956 22.58739 22.61767 22.62934 22.63662 22.71554 22.72748 31.52117 31.52405 41.53262 41.56575 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 O O N N C C C C C C C C C C C C H H H H H H H H H H -0.437108 -0.170818 -0.088570 -0.059196 -0.246552 0.128797 0.150787 0.046221 -0.302843 -0.260042 -0.181678 -0.354392 -0.179072 -0.188105 -0.157024 -0.366895 0.279304 0.276733 0.284387 0.239817 0.371530 0.247358 0.233360 0.248585 0.238126 0.247290 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 O O N N C C C C C C C C C C C C -0.065578 -0.170818 -0.088570 -0.059196 0.032751 0.128797 0.150787 0.046221 -0.026110 0.024345 0.058138 -0.107034 0.054288 0.060480 0.081102 -0.119604 0.00000 9.85629146e-01 -2.35438057e+00 -5.53579493e-01 1.93395362e+02 -1.13825741e+01 1.42034696e+02 7.27813123e+00 -1.34041648e+01 9.62333779e+01 -7.2681 -0.0007 -0.0007 -0.0005 3.3727 7.9802 28.9317 45.4773 57.1296 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 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 28.7652 45.4700 57.1260 91.3912 141.3999 154.6459 207.8932 217.4154 286.8858 302.5522 389.2687 405.2543 410.3196 427.9142 458.3371 509.0773 545.7385 606.5696 614.0505 625.4593 683.2106 698.1970 749.8171 752.3113 764.5131 791.8544 830.2284 863.9257 911.6860 918.6960 957.9007 965.5227 967.0240 969.8818 974.3014 1006.5310 1016.5263 1030.5749 1037.3497 1042.0444 1085.1785 1089.9651 1161.2068 1163.0644 1197.1912 1213.6285 1232.5940 1282.0865 1290.2581 1299.5106 1324.3257 1333.8864 1395.9742 1413.8034 1421.8974 1445.5573 1449.4596 1559.3018 1564.8049 1570.8816 1582.2425 1615.3404 3067.6166 3133.6607 3135.8061 3143.6683 3147.5812 3161.0383 3166.6130 3174.4024 3177.5548 3342.9910 5.5990 4.4732 4.9518 7.0467 5.8075 6.1673 4.7591 5.2253 6.2999 7.1448 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