Gaussian 09 GINC-KIMIK2125 CBGUSER 000069700 EM64L-G09RevD.01 10-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 138.1024 0 1 AuxInfo=1/0/N:9,10,11,4,5,7,8,3,6,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24ONC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;s2;s3;s3;s1;s4s6;s5s6;s2;s2;s1;s4;s5;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7644.inp" -scrdir="/scratch/" chk=000069700.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 000069700 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 1 1 1 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 (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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 6 11 3 9 10 4 5 7 12 8 13 7 8 14 15 16 17 18 19 20 21 22 23 24 1.3609 1.4269 1.4104 1.4493 1.4495 1.3947 1.3949 1.3948 1.0864 1.3949 1.0864 1.395 1.3949 1.0847 1.0866 1.096 1.0958 1.0951 1.0959 1.0959 1.095 1.0952 1.0953 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 9 2 2 4 3 3 7 3 3 8 1 1 7 4 4 6 5 5 6 2 2 2 16 16 17 2 2 2 19 19 20 1 1 1 22 22 23 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 9 10 10 4 5 5 7 12 12 8 13 13 7 8 8 6 14 14 6 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 117.0833 120.4253 120.413 119.1586 120.0118 119.9823 120.0059 119.9958 121.7935 118.2063 120.0026 121.8404 118.153 120.0102 119.9919 119.9978 120.0058 116.1869 123.8071 119.9922 119.6946 120.313 111.4993 111.1199 110.7624 106.6599 109.1309 107.4977 111.4711 111.1431 110.7539 106.7 109.1266 107.477 111.5533 111.5479 107.1673 112.2719 106.9735 106.973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 6 6 6 9 9 10 10 3 3 3 10 10 10 3 3 3 9 9 9 2 2 5 5 2 2 4 4 3 3 12 12 3 3 13 13 1 1 8 8 1 1 7 7 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 11 11 11 3 3 3 3 9 9 9 9 9 9 10 10 10 10 10 10 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 7 7 7 7 8 8 8 8 7 8 22 23 24 4 5 4 5 16 17 18 16 17 18 19 20 21 19 20 21 7 12 7 12 8 13 8 13 6 14 6 14 6 15 6 15 4 14 4 14 5 15 5 15 -0.0074 -179.9245 63.176 -63.2715 179.954 -29.9972 150.0452 149.3555 -30.6022 -41.9359 -160.7825 79.8017 138.7034 19.8568 -99.559 -42.0427 -160.9366 79.664 137.3181 18.4242 -100.9752 -179.9537 -0.7271 0.0039 179.2306 179.9577 -0.7878 0.0 179.2545 -0.004 179.8435 -179.2581 0.5894 -0.004 179.8263 -179.2857 0.5446 -179.917 0.2477 0.0 -179.8353 179.921 0.0918 0.0039 -179.8252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 21591 LenC2= 4041 LenP2D= 14177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.76D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00998 0.01166 0.01326 0.01604 0.01966 0.02109 0.02151 0.02156 0.02157 0.02159 0.02159 0.02166 0.02186 0.02206 0.07182 0.07231 0.07296 0.07502 0.09830 0.10661 0.13052 0.15638 0.15813 0.15938 0.15995 0.16000 0.16000 0.16010 0.16012 0.16024 0.16106 0.16379 0.16543 0.21519 0.22088 0.23156 0.24015 0.24966 0.27093 0.28653 0.33389 0.34032 0.34129 0.34146 0.34159 0.34211 0.34237 0.34312 0.34473 0.34725 0.35209 0.35255 0.35391 0.36115 0.36850 0.39369 0.40273 0.41735 0.42939 0.45549 0.46204 0.46323 0.48167 0.48905 0.53301 RFO step: Lambda=-1.12800737D-08. 1 2 0.00025142 0.00000006 0.00000005 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.67118 2.75949 2.65613 2.76694 2.76822 2.69683 2.70778 2.66983 2.06681 2.65454 2.06662 2.67212 2.67416 2.06881 2.06887 2.09891 2.08218 2.09920 2.09844 2.08219 2.09844 2.09529 2.09530 2.07959 2.03872 2.09105 2.09370 2.09843 2.12077 2.11564 2.04678 2.11984 2.10035 2.06299 2.11476 2.10149 2.06693 2.18386 2.01971 2.07961 2.09829 2.07108 2.11382 2.10708 2.10612 2.06998 1.95426 1.91162 1.95537 1.88085 1.87794 1.88080 1.95516 1.91064 1.95530 1.88036 1.87902 1.88033 1.94651 1.94666 1.83874 1.90612 1.91239 1.91225 0.00263 -3.13915 1.06572 -1.07071 3.13914 -0.00194 3.13912 3.13758 -0.00455 -1.05037 -3.13575 1.06142 2.09331 0.00793 -2.07810 -1.05530 -3.13998 1.05848 2.08421 -0.00047 -2.08520 3.14038 -0.00109 -0.00070 3.14102 -3.14040 0.00055 0.00068 -3.14155 0.00004 3.14128 3.14151 -0.00043 0.00000 3.14142 -3.14097 0.00045 -3.14113 0.00083 0.00066 -3.14057 3.14109 -0.00033 -0.00068 3.14109 0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00009 0.00010 0.00005 -0.00006 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00003 0.00003 0.00000 -0.00002 -0.00001 0.00027 0.00025 0.00029 0.00027 -0.00051 -0.00054 -0.00052 -0.00053 -0.00056 -0.00054 -0.00049 -0.00052 -0.00052 -0.00047 -0.00050 -0.00050 -0.00001 0.00003 0.00001 0.00005 0.00001 0.00004 -0.00001 0.00002 -0.00001 -0.00001 -0.00004 -0.00004 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00001 0.00003 0.00004 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00003 0.00001 -0.00003 0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00004 0.00002 -0.00003 -0.00001 0.00008 -0.00002 -0.00003 -0.00004 0.00000 0.00002 0.00007 0.00000 0.00001 0.00008 -0.00003 -0.00003 -0.00002 -0.00018 -0.00016 0.00007 0.00012 0.00009 -0.00009 -0.00006 -0.00015 -0.00012 0.00009 0.00016 0.00008 0.00015 0.00022 0.00014 -0.00008 -0.00005 -0.00009 -0.00014 -0.00011 -0.00016 0.00001 -0.00004 -0.00002 -0.00007 0.00002 -0.00001 0.00006 0.00003 -0.00003 0.00005 0.00002 0.00010 -0.00005 0.00001 -0.00002 0.00004 0.00006 -0.00002 0.00004 -0.00004 -0.00002 -0.00007 0.00000 -0.00006 0.00001 -0.00003 -0.00003 0.00004 0.00004 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00002 0.00003 -0.00002 -0.00003 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00010 0.00011 0.00004 -0.00005 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00003 0.00003 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00000 -0.00003 -0.00002 0.00007 0.00000 -0.00002 -0.00006 0.00001 0.00000 0.00007 0.00000 0.00000 0.00005 -0.00002 -0.00002 -0.00002 -0.00015 -0.00014 0.00008 0.00009 0.00008 0.00017 0.00019 0.00014 0.00015 -0.00042 -0.00037 -0.00044 -0.00038 -0.00033 -0.00040 -0.00057 -0.00057 -0.00061 -0.00061 -0.00061 -0.00065 0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00003 0.00005 0.00005 -0.00003 0.00004 -0.00002 0.00006 -0.00004 0.00001 -0.00004 0.00001 0.00005 -0.00002 0.00004 -0.00004 -0.00001 -0.00007 0.00000 -0.00006 2.67119 2.75946 2.65610 2.76698 2.76826 2.69684 2.70776 2.66981 2.06682 2.65454 2.06663 2.67213 2.67415 2.06881 2.06887 2.09894 2.08216 2.09918 2.09846 2.08217 2.09841 2.09529 2.09531 2.07960 2.03875 2.09104 2.09361 2.09854 2.12081 2.11559 2.04678 2.11984 2.10033 2.06301 2.11476 2.10146 2.06696 2.18383 2.01973 2.07963 2.09828 2.07107 2.11384 2.10708 2.10612 2.06999 1.95428 1.91158 1.95537 1.88083 1.87792 1.88088 1.95517 1.91062 1.95524 1.88037 1.87902 1.88040 1.94651 1.94666 1.83879 1.90610 1.91237 1.91223 0.00248 -3.13929 1.06580 -1.07062 3.13922 -0.00177 3.13931 3.13771 -0.00440 -1.05079 -3.13612 1.06098 2.09292 0.00759 -2.07850 -1.05587 -3.14055 1.05787 2.08360 -0.00108 -2.08585 3.14039 -0.00110 -0.00071 3.14099 -3.14037 0.00058 0.00073 -3.14150 0.00000 3.14132 3.14149 -0.00038 -0.00004 3.14143 -3.14101 0.00046 -3.14108 0.00080 0.00070 -3.14061 3.14108 -0.00040 -0.00068 3.14103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.001301 0.000251 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.391880e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 6 11 3 9 10 4 5 7 12 8 13 7 8 14 15 16 17 18 19 20 21 22 23 24 1.4135 1.4603 1.4056 1.4642 1.4649 1.4271 1.4329 1.4128 1.0937 1.4047 1.0936 1.414 1.4151 1.0948 1.0948 1.1107 1.1018 1.1109 1.1104 1.1018 1.1104 1.1088 1.1088 1.1005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 3 3 9 2 2 4 3 3 7 3 3 8 1 1 7 4 4 6 5 5 6 2 2 2 16 16 17 2 2 2 19 19 20 1 1 1 22 22 23 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 9 10 10 4 5 5 7 12 12 8 13 13 7 8 8 6 14 14 6 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 116.8103 119.8085 119.9604 120.231 121.5109 121.2173 117.2718 121.4581 120.3411 118.2008 121.167 120.4067 118.4263 125.126 115.7209 119.1531 120.2229 118.664 121.113 120.7271 120.6721 118.6009 111.971 109.5279 112.0344 107.7649 107.598 107.7621 112.0225 109.4715 112.0305 107.7367 107.6598 107.7347 111.5268 111.5353 105.352 109.2126 109.5718 109.5638 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 6 6 6 9 9 10 10 3 3 3 10 10 10 3 3 3 9 9 9 2 2 5 5 2 2 4 4 3 3 12 12 3 3 13 13 1 1 8 8 1 1 7 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 3 3 3 3 9 9 9 9 9 9 10 10 10 10 10 10 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 7 7 7 7 8 8 8 7 8 22 23 24 4 5 4 5 16 17 18 16 17 18 19 20 21 19 20 21 7 12 7 12 8 13 8 13 6 14 6 14 6 15 6 15 4 14 4 14 5 15 5 0.1508 -179.86 61.0615 -61.3473 179.8596 -0.1112 179.8582 179.7699 -0.2608 -60.1817 -179.6651 60.8146 119.9376 0.4542 -119.0661 -60.464 -179.9076 60.6464 119.4165 -0.027 -119.473 179.9306 -0.0623 -0.0399 179.9671 -179.9318 0.0316 0.0388 -179.9977 0.0021 179.982 179.9952 -0.0249 0.0001 179.9899 -179.9641 0.0257 -179.9733 0.0473 0.0378 -179.9415 179.9711 -0.0189 -0.039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 138.1024 AuxInfo=1/0/N:9,10,11,4,5,7,8,3,6,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24ONC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;s2;s3;s3;s1;s4s6;s5s6;s2;s2;s1;s4;s5;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.561056 0.000000 4.150628 1.410428 0.000000 3.658579 2.429504 1.394740 0.000000 3.658348 2.429296 1.394917 2.415985 0.000000 1.360931 4.200125 2.789697 2.416102 2.415938 0.000000 2.386890 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2.144363 2.824466 2.876267 4.180590 5.212916 4.214668 5.184941 1.110850 3.284060 7.052118 2.333636 4.680165 4.685451 6.202080 1.792674 1.787410 0.000000 6.489869 2.144496 2.824820 4.175236 2.873543 5.208254 5.187945 4.204079 3.285692 1.110444 7.623059 4.675789 2.332704 6.191237 4.708900 4.172135 3.357914 3.763137 0.000000 7.556763 2.106182 3.393201 4.577651 3.966322 6.181721 5.844030 5.370198 2.579316 1.101847 8.549729 4.739780 3.620762 6.737651 6.027877 3.359826 2.142404 3.352019 1.786797 0.000000 6.490657 2.144595 2.826173 4.178325 2.872618 5.209390 5.190625 4.203697 3.286119 1.110446 7.623987 4.679871 2.328565 6.194719 4.707436 3.769524 3.354119 4.170326 1.792854 1.786775 0.000000 2.133067 6.536717 5.211724 4.219446 5.123070 2.769392 2.871407 4.088131 7.041626 7.640491 1.108782 4.717250 6.112411 2.379500 4.521488 6.732323 8.128553 6.979863 7.853449 8.573278 7.645689 0.000000 2.133176 6.541372 5.215691 4.222592 5.126768 2.771577 2.873534 4.091012 7.046967 7.644237 1.108787 4.720055 6.116386 2.379516 4.523878 6.973462 8.135414 6.748509 7.647605 8.577267 7.857975 1.807744 0.000000 2.047994 7.550172 6.154356 5.372157 5.729743 3.332176 3.964946 4.443140 8.248736 8.495262 1.100470 6.031947 6.595236 3.683199 4.508768 8.118808 9.323499 8.130514 8.493797 9.508205 8.493963 1.804972 1.804887 0.000000 3.0504751 0.5533120 0.4726392 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= 134 134 134 134 134 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 21591 LenC2= 4026 LenP2D= 14103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 5.06D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 134 134 134 134 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -479.859394792077 -479.933392437314 -0.073997645237 -480.044526039419 -0.111133602105 -480.041800751741 0.002725287678 -480.047142813230 -0.005342061489 -480.047386849516 -0.000244036287 -480.047391009789 -0.000004160272 -480.047392532033 -0.000001522244 -480.047509195446 -0.000116663413 -480.047509329491 -0.000000134045 -480.047509329600 -0.000000000110 -480.047509418693 -0.000000089093 -480.047509421079 -0.000000002386 -480.047509421143 -0.000000000064 -480.047509421159 -0.000000000016 -480.047509421164 -0.000000000004 -480.047509421 16 4.783416524246e+02 -2.321232434686e+03 7.613310793197e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760184. IVT= 75990 IEndB= 75990 NGot= 4160749568 MDV= 4117274993 LenX= 4117274993 LenY= 4117256056 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.23187985e-01 6.50873057e-01 -1.05854938e-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 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029315075 -0.027335974 0.004228825 0.000669968 -0.000272915 0.000673907 -0.036926434 0.006329036 -0.001149624 0.007631220 0.011316103 0.000859733 0.010536191 -0.016595137 -0.000175001 -0.007744094 0.013711139 -0.002135324 -0.012380203 0.014975162 -0.000793881 0.000666503 -0.013312421 0.000752289 -0.000572514 0.001177914 -0.003055280 -0.000902752 -0.001261023 0.003044245 0.018081380 0.001247093 -0.000366536 -0.004886128 0.003491750 -0.000726050 -0.004937627 -0.002637174 0.000596385 0.006596979 0.001788023 -0.000370312 0.004762363 -0.003855770 0.000775726 0.004851366 0.003461196 0.004456894 -0.005109835 -0.002922812 0.000325710 -0.001630979 0.012630288 -0.004729841 0.004080906 -0.004431122 -0.004548858 -0.004292197 0.003835934 -0.000409974 -0.004152408 -0.011968863 0.004397305 -0.003887300 0.008620192 0.002939819 -0.003753872 0.007312198 -0.005412085 0.003984392 -0.005302817 0.000821931 0.036926434 0.008899003 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -480.062389976115 -480.062395370575 -0.000005394460 -480.062395354104 0.000000016471 -480.062395379231 -0.000000025127 -480.062395380416 -0.000000001184 -480.062395380733 -0.000000000317 -480.062395380737 -0.000000000005 -480.062395380730 0.000000000008 -480.062395381 8 4.776166675509e+02 -2.301126636533e+03 7.517193197113e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760184. IVT= 75990 IEndB= 75990 NGot= 4160749568 MDV= 4117274993 LenX= 4117274993 LenY= 4117256056 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= 9316 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 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 -18.773650 -14.009713 -9.939783 -9.938436 -9.930409 -9.923985 -9.923772 -9.892975 -9.889444 -9.889410 -9.888632 -0.947738 -0.855721 -0.753261 -0.674062 -0.669640 -0.650289 -0.626745 -0.577105 -0.538270 -0.506709 -0.473468 -0.446368 -0.434009 -0.406184 -0.397731 -0.395562 -0.390681 -0.368637 -0.360622 -0.357821 -0.349459 -0.334931 -0.332465 -0.321094 -0.296915 -0.272005 -0.264230 -0.213483 -0.207732 -0.141761 -0.023834 0.004616 0.057194 0.077041 0.087045 0.098754 0.102967 0.106599 0.124317 0.137685 0.145926 0.147138 0.153281 0.163250 0.173921 0.178667 0.181856 0.188501 0.201920 0.211336 0.221453 0.226391 0.241042 0.242799 0.258892 0.300892 0.304548 0.305838 0.312395 0.331259 0.333123 0.336854 0.357299 0.358140 0.362223 0.379019 0.387401 0.390048 0.401555 0.419713 0.428313 0.429238 0.434382 0.446611 0.451921 0.500280 0.502840 0.511889 0.530103 0.596027 0.635193 0.645032 0.659044 0.672132 0.673478 0.745021 0.766315 0.798995 0.801335 0.848281 0.872427 0.911509 0.931425 0.965326 0.982204 1.023362 1.038895 1.046797 1.050101 1.057888 1.063884 1.083523 1.102962 1.123423 1.131424 1.135652 1.179097 1.234060 1.298238 1.336629 1.363633 1.480084 1.558656 1.805948 22.291761 22.523652 22.532752 22.572942 22.575948 22.592041 22.646892 22.736594 22.795459 31.565528 41.575912 29.116750 22.047603 15.957078 15.958457 15.957426 15.958054 15.958113 15.954859 15.954323 15.955711 15.954670 2.534533 1.820471 1.565930 1.617090 1.558113 1.530470 1.607786 1.649194 1.457178 1.553686 1.189100 1.610784 1.329855 0.996769 1.139335 1.234006 1.440588 1.183118 1.210529 0.992330 1.427647 1.174528 1.575292 1.043516 1.543585 1.446730 2.034662 1.258271 1.614881 1.695316 1.364134 1.693824 1.831111 1.427724 1.182004 1.173372 1.164653 1.166641 1.746444 1.285788 1.287575 0.724520 1.296006 1.151651 1.685399 1.185603 1.462138 1.399041 1.572295 0.965035 1.579750 1.520258 1.380900 1.118632 1.627702 2.028883 1.383998 1.351401 2.306990 0.994431 2.230282 1.381857 1.934177 1.310624 1.777463 1.568951 1.529972 1.785282 2.137140 1.960035 1.515392 1.548404 1.498784 2.186353 2.523805 2.378245 1.496738 1.975622 2.252246 2.799689 2.503427 2.342925 2.556490 2.279175 1.820877 2.626805 2.417385 2.778280 2.444277 3.110148 2.956009 2.935061 2.768873 2.852337 2.920587 2.600558 2.687480 2.500262 2.979900 2.996599 2.508131 2.754165 2.546899 2.697014 2.716531 2.683990 2.814773 2.743111 2.645158 2.847395 2.690749 3.056556 4.027505 5.383169 57.410283 57.391115 57.390553 57.409201 57.394740 57.407888 57.391327 57.398188 57.382019 80.069919 105.841345 4.776166675509D+02 PT970.600S 2017-06-10T17:58:23.000+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 O N C C C C C C C C C H H H H H H H H H H H H H -0.242531 -0.184691 0.472985 -0.397598 -0.345551 0.342737 -0.390540 -0.373359 -0.665685 -0.665390 -0.562886 0.235019 0.239691 0.245021 0.246044 0.238666 0.224746 0.217485 0.238970 0.223828 0.218907 0.218997 0.218883 0.246252 0.00000 -9.92398 -9.92377 -9.89298 -9.88944 -9.88941 -9.88863 -0.94774 -0.85572 -0.75326 -0.67406 -0.66964 -0.65029 -0.62674 -0.57711 -0.53827 -0.50671 -0.47347 -0.44637 -0.43401 -0.40618 -0.39773 -0.39556 -0.39068 -0.36864 -0.36062 -0.35782 -0.34946 -0.33493 -0.33247 -0.32109 -0.29692 -0.27201 -0.26423 -0.21348 -0.20773 -0.14176 -0.02383 0.00462 0.05719 0.07704 0.08704 0.09875 0.10297 0.10660 0.12432 0.13769 0.14593 0.14714 0.15328 0.16325 0.17392 0.17867 0.18186 0.18850 0.20192 0.21134 0.22145 0.22639 0.24104 0.24280 0.25889 0.30089 0.30455 0.30584 0.31239 0.33126 0.33312 0.33685 0.35730 0.35814 0.36222 0.37902 0.38740 0.39005 0.40156 0.41971 0.42831 0.42924 0.43438 0.44661 0.45192 0.50028 0.50284 0.51189 0.53010 0.59603 0.63519 0.64503 0.65904 0.67213 0.67348 0.74502 0.76631 0.79899 0.80133 0.84828 0.87243 0.91151 0.93143 0.96533 0.98220 1.02336 1.03890 1.04680 1.05010 1.05789 1.06388 1.08352 1.10296 1.12342 1.13142 1.13565 1.17910 1.23406 1.29824 1.33663 1.36363 1.48008 1.55866 1.80595 22.29176 22.52365 22.53275 22.57294 22.57595 22.59204 22.64689 22.73659 22.79546 31.56553 41.57591 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 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-0.10233 0.22909 -0.00189 0.12451 0.04305 -1.61767 0.09369 -0.34975 -0.03365 0.05739 0.01108 0.12204 0.00086 0.91592 0.71877 -0.00634 1.63458 -0.00989 -1.42050 0.18235 0.24347 0.25414 -1.68211 0.02844 0.85400 0.06978 -0.01902 -0.13501 -0.33953 -0.04219 -0.10818 0.03925 0.05668 0.01924 -0.01485 -0.01783 -0.05830 0.06555 -0.00349 -0.00929 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13233 0.85937 0.94456 0.90262 0.98050 1.12471 1.32307 0.19714 0.32325 0.48557 1.15904 0.83128 0.80361 0.69900 0.93494 0.92453 1.24489 0.08295 0.03214 0.44479 1.17439 0.81414 0.76383 0.31414 0.82738 0.93911 0.80674 -0.08652 -0.16266 0.19940 1.17431 0.81409 0.74362 0.54620 0.90858 0.91655 0.80685 0.04053 0.11955 0.28750 1.17433 0.81414 0.74686 0.52544 0.91988 0.91030 0.80053 0.04433 0.10681 0.28665 1.17443 0.81408 0.77101 0.31087 0.75324 0.95078 0.83700 -0.04163 -0.09763 0.20921 1.17432 0.81410 0.74489 0.53552 0.92057 0.91487 0.79796 0.06286 0.10835 0.28875 1.17435 0.81408 0.74824 0.55594 0.91921 0.92570 0.77988 0.06474 0.13980 0.24961 1.17426 0.81440 0.73309 0.70217 0.91548 0.82083 0.94762 0.20838 0.11351 0.21734 1.17426 0.81440 0.73304 0.70247 0.88862 0.84684 0.94838 0.18775 0.13294 0.21805 1.17435 0.81433 0.74751 0.68327 0.86697 0.80769 0.96026 0.17301 0.12012 0.18960 0.51829 0.24983 0.51828 0.24577 0.51656 0.25130 0.51270 0.24574 0.51116 0.26034 0.51365 0.27232 0.51113 0.26065 0.51119 0.25937 0.51366 0.27287 0.51122 0.25952 0.51206 0.27318 0.51207 0.27322 0.51365 0.24691 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 O N C C C C C C C C C H H H H H H H H H H H H H -0.273117 -0.157144 0.410034 -0.357792 -0.329265 0.318628 -0.362213 -0.371565 -0.647077 -0.646747 -0.537106 0.231878 0.235950 0.232142 0.241563 0.228505 0.214026 0.228219 0.229440 0.213468 0.229264 0.214765 0.214707 0.239438 0.00000 -7.72418040e-01 6.48029849e-01 3.99137713e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9633 1.6471 0.1015 2.5647 -51.5313 -60.6846 -71.1235 5.9482 0.1815 0.3833 9.5818 0.4286 -10.0104 5.9482 0.1815 0.3833 5.3941 -10.3035 7.4736 -0.2810 20.2154 3.0081 5.0952 -2.1564 1.9758 -0.7193 -2135.9370 -508.3098 -97.6268 53.2739 10.0137 -19.7537 -8.2033 10.8154 -10.9092 -482.4471 -444.2974 -109.6532 -3.1193 2.7464 -2.2228 0 -480.0623954 3.116E-9 8.771E-6 7.1238407,0.3186215,-7.4424622,4.422356,0.1349316,0.2849945 C01 [X(C9H13N1O1)] -0.772418 0.6480298 0.0399138 @ 0.000012324 0.000014400 0.000006801 0.000004756 -0.000003545 0.000008667 -0.000014902 -0.000004606 0.000003167 0.000012551 0.000002099 0.000000840 0.000000276 0.000007589 0.000000530 -0.000018732 -0.000007201 -0.000005043 0.000003342 0.000003074 -0.000005025 0.000002001 0.000002640 0.000003766 -0.000008841 0.000024563 -0.000026729 -0.000006659 -0.000032809 0.000019304 -0.000009362 -0.000012953 -0.000007224 -0.000001967 0.000000230 -0.000004251 -0.000009681 -0.000003192 0.000003316 -0.000003123 0.000001529 -0.000000977 -0.000002455 -0.000000086 -0.000000122 0.000000995 0.000005724 0.000007522 0.000010329 -0.000004739 0.000009237 0.000003886 0.000000571 0.000006558 0.000000086 -0.000003798 -0.000004084 0.000009251 0.000001544 -0.000000156 0.000009125 0.000003568 -0.000005343 0.000002170 0.000000593 -0.000004141 -0.000000049 -0.000000158 -0.000003160 0.000004681 0.000004962 -0.000003451 138.1024 AuxInfo=1/0/N:9,10,11,4,5,7,8,3,6,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24ONC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;s2;s3;s3;s1;s4s6;s5s6;s2;s2;s1;s4;s5;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000069700 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 138.1024 0 1 AuxInfo=1/0/N:9,10,11,4,5,7,8,3,6,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24ONC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;s2;s3;s3;s1;s4s6;s5s6;s2;s2;s1;s4;s5;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4651.inp" -scrdir="/scratch/" chk=000069700-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000069700 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 1 1 1 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 (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| 0.000077 0.000018 0.018510 0.004013 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.644553e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 591.7282608982 136 316 136 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1024 AuxInfo=1/0/N:9,10,11,4,5,7,8,3,6,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24ONC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;s2;s3;s3;s1;s4s6;s5s6;s2;s2;s1;s4;s5;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.684624 0.000000 4.279541 1.405566 0.000000 3.779460 2.471646 1.427103 0.000000 3.701007 2.473154 1.432895 2.442089 0.000000 1.413526 4.274920 2.869357 2.450859 2.450943 0.000000 2.509503 3.765780 2.477317 1.412812 2.821814 1.414026 0.000000 2.395155 3.757926 2.471810 2.814588 1.404724 1.415102 2.439576 0.000000 6.562030 1.464202 2.483066 2.879820 3.808059 5.163329 4.292480 4.954651 0.000000 6.515215 1.464879 2.485559 3.806696 2.880115 5.163091 4.962543 4.284742 2.539606 0.000000 1.460260 6.547087 5.167477 4.301725 4.897624 2.447939 2.889488 3.723331 7.181510 7.567927 0.000000 4.660556 2.726116 2.193109 1.093710 3.444815 3.428479 2.157001 3.907945 2.532700 4.184072 4.933565 0.000000 4.547250 2.727206 2.198957 3.444231 1.093607 3.429038 3.915055 2.152160 4.184590 2.532482 5.844233 4.368658 0.000000 2.801591 4.632829 3.455489 2.162954 3.916344 2.190389 1.094767 3.441869 4.902399 5.925830 2.589923 2.454790 5.009712 0.000000 2.571670 4.647502 3.466239 3.909300 2.177353 2.164341 3.424821 1.094800 5.935607 4.926030 4.027016 5.002511 2.483877 4.340869 0.000000 6.554158 2.143462 2.819139 2.868409 4.175195 5.203890 4.205558 5.177568 1.110693 3.288514 7.040926 2.326606 4.676483 4.676252 6.194960 0.000000 7.591087 2.106300 3.392031 3.966034 4.579288 6.182145 5.378130 5.836388 1.101842 2.580098 8.263991 3.620937 4.740673 6.004212 6.751953 1.787314 0.000000 6.563882 2.144362 2.824466 2.876266 4.180590 5.212916 4.214668 5.184940 1.110851 3.284060 7.052117 2.333636 4.680165 4.685451 6.202080 1.792674 1.787410 0.000000 6.489869 2.144496 2.824819 4.175235 2.873543 5.208255 5.187945 4.204079 3.285692 1.110443 7.623059 4.675790 2.332704 6.191237 4.708900 4.172136 3.357914 3.763137 0.000000 7.556762 2.106182 3.393201 4.577651 3.966322 6.181721 5.844030 5.370197 2.579316 1.101847 8.549729 4.739780 3.620762 6.737651 6.027877 3.359826 2.142403 3.352019 1.786796 0.000000 6.490657 2.144596 2.826173 4.178325 2.872618 5.209390 5.190625 4.203697 3.286119 1.110446 7.623987 4.679872 2.328565 6.194719 4.707436 3.769524 3.354118 4.170327 1.792854 1.786775 0.000000 2.133067 6.536717 5.211725 4.219447 5.123070 2.769392 2.871407 4.088131 7.041626 7.640491 1.108782 4.717250 6.112410 2.379500 4.521488 6.732323 8.128553 6.979863 7.853449 8.573278 7.645689 0.000000 2.133176 6.541372 5.215692 4.222592 5.126768 2.771577 2.873534 4.091012 7.046968 7.644237 1.108787 4.720055 6.116387 2.379515 4.523879 6.973462 8.135414 6.748508 7.647606 8.577267 7.857976 1.807744 0.000000 2.047995 7.550172 6.154356 5.372157 5.729743 3.332176 3.964945 4.443140 8.248736 8.495262 1.100470 6.031947 6.595236 3.683199 4.508768 8.118808 9.323498 8.130513 8.493798 9.508205 8.493963 1.804971 1.804887 0.000000 C9H13NO 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 0 138.1024 AuxInfo=1/0/N:9,10,11,4,5,7,8,3,6,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:24ONC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;s2;s3;s3;s1;s4s6;s5s6;s2;s2;s1;s4;s5;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 3.0504755 0.5533119 0.4726392 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= 4278 NPrTT= 21591 LenC2= 4026 LenP2D= 14103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 5.06D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -479.889534898336 -479.955851189435 -0.066316291099 -480.059894586569 -0.104043397135 -480.059662858471 0.000231728099 -480.062242833621 -0.002579975150 -480.062387431946 -0.000144598326 -480.062392255245 -0.000004823299 -480.062394008766 -0.000001753521 -480.062389766749 0.000004242017 -480.062389970708 -0.000000203959 -480.062389948395 0.000000022314 -480.062390021684 -0.000000073289 -480.062390026098 -0.000000004414 -480.062390026201 -0.000000000104 -480.062390026219 -0.000000000017 -480.062390026212 0.000000000007 -480.062390026 16 4.776166989066e+02 -2.301126700685e+03 7.517193508542e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760140. IVT= 75946 IEndB= 75946 NGot= 939524096 MDV= 896049565 LenX= 896049565 LenY= 896030628 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= 9316 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44691291. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.19D-15 1.33D-09 XBig12= 3.30D+02 1.45D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.19D-15 1.33D-09 XBig12= 1.20D+02 2.08D+00. 72 vectors produced by pass 2 Test12= 5.19D-15 1.33D-09 XBig12= 7.12D-01 1.05D-01. 72 vectors produced by pass 3 Test12= 5.19D-15 1.33D-09 XBig12= 3.32D-04 2.91D-03. 41 vectors produced by pass 4 Test12= 5.19D-15 1.33D-09 XBig12= 2.13D-08 1.38D-05. 5 vectors produced by pass 5 Test12= 5.19D-15 1.33D-09 XBig12= 1.07D-12 1.58D-07. 1 vectors produced by pass 6 Test12= 5.19D-15 1.33D-09 XBig12= 5.04D-16 4.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 335 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.353 -0.932 107.478 -0.006 -0.051 59.794 287.681 5.118 216.022 0.014 -0.153 90.902 (Enter /mnt/data/applications/G09/g09/l716.exe) PT751.500S 2017-06-10T18:01:40.000+02:00 -18.77365 -14.00971 -9.93978 -9.93843 -9.93041 -9.92399 -9.92377 -9.89298 -9.88945 -9.88941 -9.88863 -0.94774 -0.85572 -0.75326 -0.67406 -0.66964 -0.65029 -0.62674 -0.57711 -0.53827 -0.50671 -0.47347 -0.44637 -0.43401 -0.40618 -0.39773 -0.39556 -0.39068 -0.36864 -0.36062 -0.35782 -0.34946 -0.33493 -0.33247 -0.32109 -0.29692 -0.27201 -0.26423 -0.21348 -0.20773 -0.14176 -0.02383 0.00462 0.05720 0.07704 0.08705 0.09875 0.10297 0.10660 0.12432 0.13769 0.14593 0.14716 0.15328 0.16325 0.17392 0.17867 0.18186 0.18850 0.20192 0.21133 0.22146 0.22639 0.24104 0.24280 0.25889 0.30089 0.30455 0.30584 0.31239 0.33124 0.33312 0.33686 0.35730 0.35813 0.36222 0.37902 0.38740 0.39005 0.40155 0.41973 0.42831 0.42925 0.43437 0.44663 0.45192 0.50028 0.50284 0.51189 0.53010 0.59603 0.63519 0.64502 0.65904 0.67213 0.67347 0.74502 0.76632 0.79900 0.80133 0.84828 0.87243 0.91151 0.93142 0.96533 0.98220 1.02337 1.03890 1.04680 1.05010 1.05787 1.06389 1.08352 1.10296 1.12343 1.13142 1.13565 1.17910 1.23406 1.29824 1.33663 1.36364 1.48009 1.55866 1.80595 22.29176 22.52365 22.53275 22.57294 22.57595 22.59204 22.64689 22.73659 22.79546 31.56553 41.57591 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 O N C C C C C C C C C H H H H H H H H H H H H H -0.273128 -0.157136 0.410025 -0.357810 -0.329280 0.318678 -0.362252 -0.371572 -0.647158 -0.646666 -0.537080 0.231883 0.235962 0.232151 0.241565 0.228531 0.214041 0.228229 0.229420 0.213451 0.229256 0.214757 0.214698 0.239437 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N C C C C C C C C C -0.273128 -0.157136 0.410025 -0.125927 -0.093318 0.318678 -0.130101 -0.130008 0.023643 0.025461 0.131812 0.00000 -7.62395375e-01 -6.61040531e-01 -1.19508735e-03 1.67353402e+02 -9.31664277e-01 1.07477656e+02 -6.17760694e-03 -5.10264054e-02 5.97944637e+01 -9.3183 -0.0009 -0.0007 -0.0007 11.8781 15.2576 56.9736 70.1271 85.8627 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 56.9706 70.0594 85.7538 124.9614 175.0098 209.8135 216.1706 252.6841 264.3994 331.8446 374.2025 419.8905 435.3019 480.8027 516.5533 524.4291 633.5821 666.3436 715.7450 780.6719 785.7566 808.5903 903.3866 935.3907 945.7831 985.7574 1001.6965 1057.3243 1108.8679 1112.5463 1113.2129 1124.5994 1157.2819 1166.9741 1187.0650 1229.7466 1270.0337 1317.9563 1356.0845 1381.5999 1426.3066 1435.1150 1439.6663 1459.6912 1461.7453 1463.0755 1471.9359 1475.2980 1497.2326 1509.9639 1520.9533 1574.0463 1641.0979 2923.8921 2933.7865 2945.9074 2983.4402 2987.7213 3027.7628 3089.5265 3099.0628 3115.1954 3144.4723 3147.6789 3166.3770 3172.2192 2.9899 2.5692 2.4788 2.1757 3.2610 1.2903 1.1457 1.3152 3.1029 4.2133 4.8981 3.0228 3.5613 3.3571 2.1937 3.5786 6.8799 4.5456 3.3256 5.9316 1.3088 1.7271 1.3761 1.3400 3.2000 4.7590 3.6363 1.4757 1.3124 1.2596 1.2407 1.4080 1.3968 1.5873 1.4402 2.1939 2.9200 1.4407 3.6132 6.0454 1.6075 1.1858 1.7678 1.2141 1.0406 1.0507 1.0465 1.0701 1.0895 1.1243 2.3081 7.1904 6.3680 1.0372 1.0399 1.0335 1.0994 1.1021 1.1033 1.0949 1.0930 1.0983 1.0864 1.0873 1.0947 1.0956 0.0057 0.0074 0.0107 0.0200 0.0588 0.0335 0.0315 0.0495 0.1278 0.2734 0.4041 0.3140 0.3976 0.4572 0.3449 0.5799 1.6272 1.1892 1.0038 2.1299 0.4761 0.6653 0.6617 0.6908 1.6865 2.7246 2.1497 0.9720 0.9508 0.9186 0.9059 1.0492 1.1022 1.2736 1.1957 1.9548 2.7750 1.4744 3.9149 6.7990 1.9268 1.4389 2.1588 1.5241 1.3100 1.3251 1.3359 1.3723 1.4389 1.5103 3.1458 10.4963 10.1047 5.2246 5.2733 5.2845 5.7654 5.7962 5.9594 6.1577 6.1849 6.2799 6.3288 6.3471 6.4664 6.4959 8.8745 0.3160 0.0487 4.2263 2.4800 2.1467 0.7602 2.5885 1.6689 1.8156 0.2504 0.0124 4.0019 0.8251 20.8558 4.2619 0.2455 19.1788 0.3323 13.0430 14.8174 86.6361 0.3471 0.3585 15.6439 16.9405 57.7518 28.3956 1.1083 0.2191 0.0264 4.9259 2.6980 8.2960 45.2459 186.2789 45.8192 4.6817 57.1421 7.7283 14.4400 12.6497 4.0937 36.6150 0.1961 12.0822 19.6496 47.9533 1.7127 3.4923 452.3203 1.3855 26.0972 137.4870 94.0540 72.3443 24.6350 88.0511 60.9337 4.5901 50.6175 31.0915 17.9512 8.7354 27.3873 4.0206 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 0.11 0.00 0.00 0.10 0.00 0.00 0.11 0.00 0.00 0.06 0.00 0.00 0.08 0.00 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 -0.26 0.00 0.00 -0.22 0.00 0.00 0.10 0.00 0.00 0.12 0.00 0.00 0.07 0.00 0.00 0.08 -0.04 0.10 -0.14 0.00 0.00 0.02 0.05 -0.10 -0.14 -0.09 0.19 -0.38 0.00 0.00 -0.29 0.09 -0.19 -0.38 -0.12 0.08 -0.25 0.12 -0.08 -0.25 0.00 0.00 -0.32 0.00 0.00 -0.09 0.00 0.00 0.11 0.00 0.00 0.07 0.00 0.00 0.13 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 0.09 0.00 0.00 -0.08 0.00 0.00 -0.25 0.00 0.00 0.11 0.00 0.00 0.04 0.00 0.00 0.22 0.00 0.00 -0.11 0.00 0.00 0.15 0.00 0.00 -0.18 0.15 0.18 -0.32 0.00 0.00 -0.41 -0.15 -0.18 -0.32 0.18 0.09 0.01 0.00 0.00 0.36 -0.18 -0.09 0.01 -0.01 -0.11 0.11 0.01 0.11 0.11 0.00 0.00 -0.02 0.00 0.00 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