Gaussian 09 GINC-KIMIK2063 CBGUSER 000252525 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 204.1405999999999 0 1 AuxInfo=1/0/N:11,8,9,15,6,7,13,16,14,5,10,12,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:26OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s1;s8s9;s1s2s3;s10;s4s10;s13;s4s15;s6;s7;s3;s8;s9;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9291.inp" -scrdir="/scratch/" chk=000252525.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000252525 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 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 13 13 14 15 15 16 10 12 12 5 12 19 14 16 6 7 8 17 9 18 11 20 11 21 13 14 22 15 23 24 16 25 26 1.3932 1.408 1.2057 1.4362 1.3922 1.0261 1.3496 1.3615 1.4094 1.4036 1.3954 1.0871 1.3966 1.0942 1.3992 1.0903 1.3982 1.0908 1.3949 1.4179 1.0879 1.3988 1.0951 1.0949 1.4035 1.0892 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 12 14 3 3 6 5 5 8 5 5 9 6 6 11 7 7 11 1 1 13 8 8 9 1 1 2 10 10 15 4 4 10 13 13 16 4 4 15 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 12 12 19 19 16 6 7 7 8 17 17 9 18 18 11 20 20 11 21 21 13 14 14 9 22 22 2 3 3 15 23 23 10 24 24 16 25 25 15 26 26 122.0607 124.4603 117.6039 117.9357 118.4395 116.8642 122.195 120.9408 118.969 121.1403 119.8907 118.9673 120.9274 120.1053 120.6011 119.4994 119.8995 120.7061 119.3335 119.9604 126.9569 112.1354 120.9068 119.8157 120.0624 120.1219 124.6992 104.8132 130.4876 117.3485 121.6201 121.0313 121.0242 117.8926 121.0832 119.4077 120.0878 120.5045 122.8733 115.6988 121.4279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 10 10 12 12 19 19 5 5 19 19 16 16 14 14 3 3 7 7 3 3 6 6 5 5 17 17 5 5 18 18 6 6 20 20 7 7 21 21 1 1 14 14 1 1 13 13 10 10 23 23 13 13 25 25 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 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 10 10 10 10 13 13 13 13 15 15 15 15 10 10 12 12 5 5 5 5 12 12 12 12 14 14 16 16 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 14 2 3 6 7 6 7 1 2 1 2 10 24 15 26 8 17 8 17 9 18 9 18 11 20 11 20 11 21 11 21 9 22 9 22 8 22 8 22 15 23 15 23 4 24 4 24 16 25 16 25 4 26 4 26 2.6171 -177.736 -0.196 179.818 -179.9072 0.0991 0.0825 -179.9111 179.9802 -0.0047 -0.0095 -179.9944 -0.0367 179.9987 0.0203 -179.9723 -179.9949 0.0058 -0.0011 179.9996 179.9954 0.0006 0.002 -179.9928 -0.0007 179.9996 179.9986 -0.0011 -0.0011 -179.9992 179.9937 -0.0044 0.0016 -179.9999 -179.9987 -0.0002 -0.0007 -179.9992 179.9974 -0.0011 179.6126 -0.4785 -0.0062 179.9027 -179.6405 0.3228 0.0306 179.994 -0.01 179.9867 -179.9195 0.0772 0.0034 179.9956 -179.9933 -0.0011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 156 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= 5885 LenP2D= 19703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 8.36D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01199 0.01287 0.01500 0.01633 0.01769 0.01791 0.01956 0.01991 0.02012 0.02031 0.02058 0.02070 0.02086 0.02097 0.02103 0.02106 0.02109 0.02117 0.02124 0.02128 0.02130 0.02233 0.06800 0.14205 0.15706 0.16000 0.16000 0.16000 0.16000 0.16009 0.16011 0.16021 0.16023 0.21569 0.21949 0.22014 0.22142 0.23129 0.23238 0.23690 0.24598 0.25075 0.25565 0.31472 0.33003 0.34055 0.34146 0.34480 0.34719 0.34768 0.34871 0.35036 0.35120 0.35153 0.37209 0.40266 0.41065 0.41549 0.43208 0.43841 0.44026 0.44441 0.45116 0.45774 0.45949 0.46009 0.47451 0.50268 0.51297 0.54047 0.59693 0.85633 RFO step: Lambda=-2.95828185D-07. 1 2 3 0.00080676 0.00000111 0.00000000 0.00000034 0.00000016 0.00000016 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 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 2.67792 2.70347 2.36473 2.69268 2.60496 1.93261 2.56986 2.58606 2.68386 2.68202 2.66284 2.07403 2.66736 2.06310 2.67288 2.06987 2.67094 2.07040 2.67314 2.67955 2.06897 2.67223 2.06014 2.06994 2.66753 2.06855 2.06959 2.16476 2.23030 2.04735 2.00553 2.05093 2.04325 2.14581 2.09412 2.09624 2.09389 2.09305 2.07938 2.09173 2.11208 2.09955 2.08518 2.09846 2.11541 2.07559 2.09219 2.20896 1.98596 2.08826 2.08166 2.09968 2.10185 2.19485 1.84455 2.24379 2.04494 2.11301 2.12523 2.14614 2.04687 2.09017 2.09251 2.09327 2.09740 2.14359 2.02296 2.11663 0.02101 -3.12413 -0.00100 3.14097 -3.14054 0.00071 -0.00141 3.13984 3.13717 -0.00404 -0.00202 3.13997 -0.00018 -3.14125 0.00031 -3.14126 3.14078 -0.00058 -0.00048 3.14135 -3.14073 0.00106 0.00051 -3.14089 0.00015 -3.14146 3.14151 -0.00009 -0.00023 3.14151 3.14117 -0.00028 0.00013 3.14150 -3.14145 -0.00008 -0.00009 -3.14146 3.14136 -0.00002 3.13836 -0.00453 0.00051 3.14080 -3.13854 0.00252 -0.00023 3.14083 -0.00039 3.14110 -3.14067 0.00082 -0.00002 3.14155 -3.14151 0.00006 -0.00002 -0.00016 -0.00012 0.00006 0.00012 -0.00006 -0.00002 0.00001 0.00003 0.00003 0.00009 0.00003 0.00009 -0.00002 0.00006 0.00003 0.00010 0.00001 0.00001 0.00008 0.00003 0.00008 0.00002 -0.00001 0.00005 0.00002 -0.00001 -0.00002 -0.00004 0.00000 0.00004 0.00003 -0.00007 0.00004 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00008 0.00007 0.00001 -0.00001 0.00000 0.00001 0.00009 -0.00008 -0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00002 0.00000 -0.00005 0.00002 0.00002 0.00002 0.00001 -0.00003 -0.00004 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00010 0.00007 0.00021 -0.00010 0.00003 0.00001 0.00013 0.00005 0.00019 0.00004 0.00019 0.00000 0.00014 0.00005 0.00018 0.00003 -0.00001 0.00023 0.00006 0.00017 0.00004 -0.00004 0.00011 0.00004 0.00000 0.00000 -0.00023 0.00000 0.00023 0.00005 0.00003 -0.00007 0.00005 -0.00003 0.00005 -0.00002 0.00000 0.00007 -0.00008 0.00001 0.00003 -0.00004 -0.00001 0.00003 -0.00001 -0.00013 0.00020 -0.00007 -0.00002 0.00000 0.00002 0.00003 0.00002 -0.00004 0.00005 0.00003 -0.00009 0.00001 0.00002 -0.00004 -0.00002 0.00003 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 -0.00001 0.00014 -0.00006 0.00000 0.00005 0.00007 0.00011 0.00025 0.00004 0.00019 -0.00002 -0.00004 0.00000 0.00001 0.00005 0.00006 0.00003 0.00001 -0.00001 -0.00004 -0.00005 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00005 -0.00005 -0.00008 0.00004 0.00001 0.00006 0.00003 0.00003 0.00000 0.00005 0.00003 -0.00001 -0.00004 0.00002 -0.00002 0.00007 -0.00062 -0.00003 0.00013 0.00012 -0.00005 -0.00001 -0.00002 -0.00005 0.00003 0.00004 0.00003 0.00001 -0.00005 -0.00001 0.00003 0.00007 0.00001 0.00004 -0.00005 0.00003 -0.00002 0.00001 -0.00001 0.00004 0.00003 -0.00002 0.00011 0.00001 -0.00010 0.00009 0.00003 -0.00028 0.00022 0.00006 -0.00004 0.00011 -0.00007 -0.00001 0.00009 -0.00008 0.00002 -0.00002 0.00000 -0.00003 0.00005 -0.00002 -0.00012 -0.00003 0.00014 0.00001 0.00000 0.00000 0.00041 -0.00029 -0.00012 0.00001 0.00005 -0.00006 -0.00016 0.00005 0.00011 -0.00017 0.00012 0.00005 0.00014 0.00005 -0.00019 -0.00257 -0.00222 0.00081 0.00081 0.00010 0.00007 0.00027 0.00024 0.00044 0.00044 0.00027 0.00027 0.00014 -0.00008 -0.00014 -0.00018 0.00002 0.00005 0.00004 0.00007 -0.00003 -0.00014 -0.00006 -0.00017 0.00001 0.00000 -0.00002 -0.00003 0.00002 -0.00001 0.00013 0.00011 -0.00005 0.00001 -0.00004 0.00002 0.00004 -0.00002 0.00006 0.00000 0.00027 0.00026 -0.00010 -0.00011 -0.00034 -0.00012 -0.00001 0.00021 0.00010 0.00012 0.00010 0.00012 0.00002 0.00007 0.00000 0.00005 0.00006 -0.00062 -0.00013 0.00020 0.00033 -0.00015 0.00002 -0.00001 0.00007 0.00008 0.00023 0.00007 0.00021 -0.00004 0.00013 0.00008 0.00025 0.00004 0.00003 0.00018 0.00008 0.00015 0.00005 -0.00004 0.00015 0.00007 -0.00002 0.00012 -0.00022 -0.00010 0.00032 0.00009 -0.00025 0.00015 0.00011 -0.00008 0.00016 -0.00009 -0.00001 0.00017 -0.00016 0.00004 0.00000 -0.00004 -0.00005 0.00007 -0.00003 -0.00025 0.00018 0.00007 -0.00001 -0.00001 0.00001 0.00043 -0.00027 -0.00016 0.00007 0.00008 -0.00015 -0.00015 0.00007 0.00008 -0.00019 0.00015 0.00004 0.00011 0.00009 -0.00020 -0.00260 -0.00223 0.00095 0.00076 0.00010 0.00011 0.00033 0.00035 0.00069 0.00048 0.00046 0.00025 0.00010 -0.00008 -0.00013 -0.00014 0.00007 0.00008 0.00006 0.00007 -0.00007 -0.00019 -0.00005 -0.00017 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00012 0.00012 -0.00004 0.00002 -0.00004 0.00002 0.00004 -0.00002 0.00005 -0.00001 0.00024 0.00021 -0.00015 -0.00018 -0.00030 -0.00011 0.00005 0.00023 0.00012 0.00012 0.00015 0.00015 0.00002 0.00003 0.00002 0.00003 2.67798 2.70285 2.36460 2.69288 2.60529 1.93246 2.56987 2.58605 2.68393 2.68210 2.66307 2.07409 2.66757 2.06305 2.67301 2.06995 2.67119 2.07045 2.67317 2.67973 2.06905 2.67238 2.06019 2.06989 2.66769 2.06862 2.06957 2.16488 2.23008 2.04726 2.00585 2.05101 2.04299 2.14596 2.09423 2.09617 2.09406 2.09296 2.07937 2.09189 2.11192 2.09959 2.08518 2.09842 2.11536 2.07566 2.09216 2.20871 1.98613 2.08833 2.08165 2.09967 2.10186 2.19528 1.84428 2.24363 2.04501 2.11309 2.12508 2.14599 2.04695 2.09025 2.09232 2.09343 2.09744 2.14370 2.02305 2.11643 0.01841 -3.12637 -0.00004 -3.14146 -3.14044 0.00082 -0.00107 3.14019 3.13786 -0.00355 -0.00156 3.14022 -0.00008 -3.14134 0.00018 -3.14140 3.14085 -0.00050 -0.00042 3.14141 -3.14080 0.00087 0.00046 -3.14106 0.00014 -3.14146 3.14150 -0.00011 -0.00023 3.14150 3.14129 -0.00016 0.00009 3.14153 -3.14149 -0.00006 -0.00005 -3.14148 3.14141 -0.00003 3.13860 -0.00433 0.00035 3.14061 -3.13884 0.00241 -0.00019 3.14106 -0.00026 3.14122 -3.14051 0.00097 0.00000 3.14157 -3.14148 0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000036 0.003674 0.000807 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.366465e-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 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 13 13 14 15 15 16 10 12 12 5 12 19 14 16 6 7 8 17 9 18 11 20 11 21 13 14 22 15 23 24 16 25 26 1.4171 1.4306 1.2514 1.4249 1.3785 1.0227 1.3599 1.3685 1.4202 1.4193 1.4091 1.0975 1.4115 1.0917 1.4144 1.0953 1.4134 1.0956 1.4146 1.418 1.0949 1.4141 1.0902 1.0954 1.4116 1.0946 1.0952 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 10 5 5 12 14 3 3 6 5 5 8 5 5 9 6 6 11 7 7 11 1 1 13 8 8 9 1 1 2 10 10 15 4 4 10 13 13 16 4 4 15 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 12 12 19 19 16 6 7 7 8 17 17 9 18 18 11 20 20 11 21 21 13 14 14 9 22 22 2 3 3 15 23 23 10 24 24 16 25 25 15 26 26 124.0316 127.7869 117.3047 114.9082 117.5095 117.0695 122.9461 119.9844 120.1059 119.9712 119.9228 119.1399 119.847 121.013 120.2955 119.4718 120.2327 121.2039 118.9224 119.8737 126.5642 113.787 119.6485 119.2703 120.3027 120.427 125.7555 105.6847 128.5598 117.1667 121.0667 121.7666 122.9647 117.2772 119.758 119.8918 119.9358 120.1724 122.8188 115.907 121.2742 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 12 12 10 10 12 12 19 19 5 5 19 19 16 16 14 14 3 3 7 7 3 3 6 6 5 5 17 17 5 5 18 18 6 6 20 20 7 7 21 21 1 1 14 14 1 1 13 13 10 10 23 23 13 13 25 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 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 10 10 10 10 13 13 13 13 15 15 15 10 10 12 12 5 5 5 5 12 12 12 12 14 14 16 16 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 13 14 2 3 6 7 6 7 1 2 1 2 10 24 15 26 8 17 8 17 9 18 9 18 11 20 11 20 11 21 11 21 9 22 9 22 8 22 8 22 15 23 15 23 4 24 4 24 16 25 16 25 4 26 4 1.2039 -178.9995 -0.0571 -180.0356 -179.9398 0.0405 -0.0807 179.8996 179.7463 -0.2313 -0.1156 179.9068 -0.0104 -179.9806 0.0179 -179.9809 179.9536 -0.0331 -0.0274 179.9859 -179.9504 0.0606 0.0294 -179.9596 0.0088 -179.9921 179.9955 -0.0054 -0.0133 179.9951 179.9757 -0.016 0.0075 179.9948 -179.9916 -0.0043 -0.0052 -179.9925 179.9864 -0.0009 179.8148 -0.2598 0.029 179.9545 -179.8253 0.1442 -0.0134 179.9561 -0.0221 179.9717 -179.947 0.0468 -0.0014 179.9973 -179.9952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:11,8,9,15,6,7,13,16,14,5,10,12,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:26OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s1;s8s9;s1s2s3;s10;s4s10;s13;s4s15;s6;s7;s3;s8;s9;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.317096 0.000000 2.218783 2.360443 0.000000 3.598514 5.204848 5.813037 0.000000 3.613443 2.999593 1.436156 7.209968 0.000000 4.611020 4.385492 2.424549 8.168700 1.409443 0.000000 4.328348 2.886660 2.486137 7.806089 1.403647 2.447675 0.000000 5.923110 5.352641 3.706202 9.507904 2.416349 1.395387 2.807019 0.000000 5.708710 4.227781 3.746325 9.202455 2.412329 2.804710 1.396551 2.420316 0.000000 1.393156 2.840191 3.556823 2.409268 4.891385 5.974437 5.402579 7.256278 6.799089 0.000000 6.388295 5.295580 4.225539 9.973737 2.790432 2.427444 2.428875 1.399158 1.398183 7.615849 0.000000 1.407989 1.205699 1.392205 4.841067 2.502692 3.737564 2.972051 4.913401 4.366289 2.450666 5.171939 0.000000 2.494673 2.771260 4.321982 2.830298 5.464704 6.715319 5.636203 7.880958 6.995513 1.394916 8.007959 2.980685 0.000000 2.332395 4.230420 4.518590 1.349607 5.935703 6.841997 6.633178 8.193801 8.022844 1.417934 8.717546 3.665462 2.447080 0.000000 3.716966 4.134820 5.689087 2.428490 6.861061 8.096789 7.015612 9.277037 8.361647 2.386498 9.399799 4.369897 1.398839 2.765980 0.000000 4.109935 5.148163 6.282934 1.361471 7.589714 8.702910 7.955500 9.974508 9.337677 2.728843 10.262992 5.102080 2.419588 2.329193 1.403459 0.000000 4.602410 4.905242 2.643955 8.008658 2.180154 1.087111 3.436492 2.154261 3.891795 5.995563 3.409995 4.036159 6.924944 6.660096 8.260834 8.699757 0.000000 4.084341 2.169062 2.745195 7.335112 2.178610 3.442637 1.094233 3.901239 2.163496 4.936404 3.418992 2.677342 4.925226 6.270918 6.259815 7.316083 4.347407 0.000000 2.278719 3.221556 1.026128 5.677532 2.116876 2.572167 3.386871 3.963124 4.528562 3.667535 4.762945 2.080793 4.695139 4.332890 5.982001 6.357175 2.345981 3.759089 0.000000 6.761044 6.387917 4.575762 10.302572 3.405790 2.152751 3.897362 1.090347 3.408332 8.127155 2.160424 5.861407 8.841558 8.967646 10.230257 10.855660 2.474057 4.991576 4.650214 0.000000 6.423537 4.648735 4.633112 9.795363 3.400569 3.895508 2.152384 3.409322 1.090799 7.388950 2.160572 5.030862 7.396371 8.687204 8.711652 9.794317 4.982587 2.479786 5.492620 4.309665 0.000000 7.473220 6.299485 5.313364 11.054789 3.878355 3.411322 3.412953 2.160154 2.159910 8.689252 1.087923 6.241235 9.038817 9.803386 10.424194 11.320346 4.304899 4.314103 5.831336 2.487665 2.488898 0.000000 2.812476 2.112003 4.137014 3.925409 5.058018 6.403096 4.976228 7.445418 6.275691 2.178726 7.397557 2.746283 1.095112 3.448855 2.176101 3.421363 6.779768 4.136660 4.730966 8.462733 6.559659 8.384372 0.000000 2.532861 4.748448 4.476246 2.098328 5.910411 6.618044 6.807385 8.005668 8.161760 2.193757 8.692901 3.939760 3.441648 1.094948 3.860867 3.314819 6.268395 6.616135 4.046802 8.676487 8.930867 9.779008 4.360614 0.000000 4.637144 4.616153 6.452619 3.405704 7.511528 8.813516 7.484873 9.918218 8.773187 3.382944 9.906703 5.081853 2.161158 3.854556 1.089154 2.169744 9.073951 6.621073 6.856248 10.913297 8.998651 10.891227 2.509403 4.949272 0.000000 5.201834 6.186366 7.378777 2.085312 8.682618 9.798404 9.020576 11.069806 10.396223 3.824052 11.344681 6.191160 3.423925 3.297678 2.185076 1.095874 9.784289 8.347281 7.439603 11.951144 10.819597 12.397621 4.345532 4.178223 2.527739 0.000000 2.2498341 0.2046841 0.1876282 -9.98603 -9.96555 -9.94177 -9.93618 -9.92357 -9.92150 -9.91703 -9.91440 -9.91125 -9.90711 -9.90700 -1.05804 -0.98422 -0.88916 -0.87384 -0.78923 -0.74585 -0.71568 -0.69211 -0.68487 -0.62509 -0.59087 -0.57918 -0.56369 -0.53386 -0.51604 -0.49123 -0.47014 -0.45815 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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 -18.83025 -18.77843 -14.05979 -14.00323 -10.07408 -9.98603 -9.96555 -9.94177 -9.93618 -9.92357 -9.92150 -9.91703 -9.91440 -9.91125 -9.90711 -9.90700 -1.05804 -0.98422 -0.88916 -0.87384 -0.78923 -0.74585 -0.71568 -0.69211 -0.68487 -0.62509 -0.59087 -0.57918 -0.56369 -0.53386 -0.51604 -0.49123 -0.47014 -0.45815 -0.44705 -0.44191 -0.42428 -0.40855 -0.40565 -0.39787 -0.38555 -0.37954 -0.36991 -0.36169 -0.35251 -0.33422 -0.32568 -0.32237 -0.31597 -0.29132 -0.26491 -0.25787 -0.23859 -0.23146 -0.20656 -0.20288 -0.06456 -0.06066 -0.04518 -0.03976 -0.00233 0.04717 0.05875 0.08594 0.08913 0.10134 0.10944 0.12704 0.13044 0.13310 0.14089 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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 1.13225 0.85942 0.94212 0.88306 0.99184 1.22397 1.25246 0.16785 0.41416 0.45008 1.13242 0.85925 0.97093 0.83462 1.29512 1.06471 1.06648 0.41637 0.25855 0.33065 1.15910 0.83117 0.81962 0.75203 0.95924 1.04553 1.12135 0.13028 0.27494 0.38784 1.15976 0.83036 0.89272 0.72449 1.03651 0.98579 0.90330 0.04910 0.18088 0.23012 1.17439 0.81408 0.76793 0.28976 0.81273 0.90758 0.85552 -0.09913 -0.08442 0.07453 1.17431 0.81411 0.74822 0.53482 0.92130 0.88723 0.83697 0.10378 0.20163 0.23320 1.17431 0.81409 0.75059 0.54060 0.95350 0.87328 0.81940 0.06443 0.14886 0.19980 1.17439 0.81414 0.75769 0.50262 0.92940 0.87924 0.81021 0.04825 0.10084 0.17787 1.17439 0.81409 0.75628 0.52605 0.92232 0.88605 0.80967 -0.03622 0.16621 0.20694 1.17441 0.81402 0.77659 0.28977 0.75878 0.92063 0.87802 -0.08242 0.00227 0.10021 1.17437 0.81416 0.75447 0.51522 0.94302 0.87002 0.81364 0.14359 0.06399 0.16369 1.17442 0.81425 0.79798 0.13536 0.83566 0.84506 0.82396 0.11747 0.09629 0.11978 1.17433 0.81413 0.75701 0.50031 0.95119 0.87261 0.81709 -0.00055 0.16551 0.19697 1.17436 0.81410 0.76186 0.53945 0.87154 0.89451 0.83730 0.14699 0.20201 0.20974 1.17438 0.81409 0.75704 0.51952 0.92193 0.88106 0.82029 -0.04797 0.15233 0.19459 1.17440 0.81422 0.76653 0.49669 0.96278 0.83088 0.79952 0.15574 0.15123 0.18574 0.51923 0.24738 0.50659 0.19649 0.48605 0.17721 0.51830 0.24986 0.51786 0.24934 0.51880 0.24654 0.50274 0.18572 0.51303 0.22290 0.51548 0.24807 0.51585 0.24015 -2.7327 -0.0391 0.0571 2.7335 -90.3626 -88.9435 -93.2853 10.8011 7.6974 5.9659 0.5012 1.9203 -2.4215 10.8011 7.6974 5.9659 -94.4437 4.5137 -14.5980 -15.4196 56.7758 33.6808 0.2541 2.3426 -4.6360 -14.8132 -6324.0177 -488.3836 -302.4680 378.2472 233.0276 111.3547 -108.7531 29.2336 -132.8351 -1203.6586 -1219.1165 -113.3848 30.9657 22.7097 41.9168 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:11,8,9,15,6,7,13,16,14,5,10,12,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:26OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s1;s8s9;s1s2s3;s10;s4s10;s13;s4s15;s6;s7;s3;s8;s9;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.388453 0.000000 2.239009 2.369939 0.000000 3.659557 5.357038 5.893609 0.000000 3.637018 3.035169 1.424903 7.296411 0.000000 4.613666 4.428573 2.426782 8.214472 1.420235 0.000000 4.413515 2.963538 2.498864 7.977145 1.419262 2.458883 0.000000 5.956409 5.431901 3.727280 9.587485 2.451602 1.409115 2.836362 0.000000 5.801042 4.326514 3.768462 9.385583 2.440829 2.816371 1.411506 2.439918 0.000000 1.417096 2.959165 3.605385 2.440983 4.956493 6.011920 5.545578 7.332491 6.956208 0.000000 6.464629 5.399300 4.258473 10.120682 2.835036 2.448893 2.461144 1.414429 1.413399 7.748591 0.000000 1.430613 1.251362 1.378488 4.936014 2.517464 3.747505 3.043101 4.958509 4.449804 2.514754 5.250416 0.000000 2.529325 2.899205 4.385775 2.859030 5.567136 6.799193 5.823837 8.015593 7.211445 1.414562 8.203005 3.060922 0.000000 2.374799 4.351144 4.581812 1.359909 5.997894 6.868834 6.768860 8.249913 8.166082 1.417955 8.831262 3.734627 2.448676 0.000000 3.765328 4.278214 5.766029 2.441171 6.976607 8.188659 7.224191 9.422553 8.603024 2.413964 9.614598 4.464412 1.414082 2.761756 0.000000 4.170005 5.302660 6.366355 1.368484 7.695816 8.775500 8.152997 10.091849 9.558851 2.763652 10.451237 5.202732 2.445777 2.332657 1.411598 0.000000 4.557387 4.925720 2.636210 7.984583 2.186098 1.097527 3.453031 2.175570 3.913898 5.972962 3.442276 4.012720 6.948717 6.624678 8.285615 8.701842 0.000000 4.189771 2.251455 2.748826 7.546021 2.179108 3.446937 1.091745 3.928093 2.184539 5.110807 3.453001 2.759249 5.145276 6.439064 6.505650 7.553656 4.353262 0.000000 2.241558 3.215154 1.022693 5.696286 2.100758 2.565155 3.393528 3.970890 4.541384 3.652591 4.784036 2.033132 4.699240 4.339710 5.995978 6.376845 2.325170 3.758208 0.000000 6.774619 6.463950 4.594755 10.345654 3.440912 2.168888 3.931667 1.095326 3.436410 8.177938 2.181856 5.896328 8.955411 8.991917 10.350761 10.940966 2.495494 5.023383 4.654253 0.000000 6.534620 4.755410 4.657839 10.015535 3.429827 3.911973 2.165300 3.434434 1.095611 7.574718 2.177310 5.127124 7.646376 8.859448 8.995519 10.057534 5.009500 2.503981 5.509014 4.345262 0.000000 7.557960 6.414247 5.353215 11.212627 3.929884 3.441519 3.451639 2.182211 2.182610 8.833817 1.094851 6.329467 9.251712 9.925644 10.659622 11.525132 4.346875 4.357019 5.859179 2.518368 2.513594 0.000000 2.828727 2.224054 4.192115 3.949194 5.171958 6.507385 5.179873 7.609647 6.517647 2.186564 7.622708 2.814062 1.090179 3.444821 2.193469 3.445235 6.826402 4.372201 4.730013 8.611674 6.837502 8.631278 0.000000 2.556688 4.848452 4.524249 2.101077 5.942175 6.609400 6.905216 8.016339 8.258629 2.179958 8.757902 3.986336 3.440428 1.095363 3.857069 3.317289 6.199486 6.745384 4.045596 8.652206 9.053623 9.848514 4.352433 0.000000 4.688328 4.756220 6.534817 3.421041 7.643765 8.927423 7.714193 10.093835 9.045988 3.415194 10.155222 5.180494 2.177781 3.855789 1.094629 2.178083 9.120212 6.886465 6.876828 11.066989 9.319466 11.165563 2.534363 4.950939 0.000000 5.261831 6.338411 7.461531 2.093276 8.788667 9.869798 9.220566 11.186973 10.622498 3.858306 11.536135 6.290853 3.447147 3.305734 2.190240 1.095182 9.783319 8.588687 7.459443 12.034640 11.091520 12.606959 4.367652 4.186943 2.530331 0.000000 2.2184308 0.1979772 0.1817590 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= 172 173 173 173 173 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 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= 5856 LenP2D= 19563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 8.97D-04 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= 171 172 172 172 172 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -722.027244935967 -721.948796758238 0.078448177729 -722.208014389966 -0.259217631728 -722.230011466212 -0.021997076246 -722.293846721731 -0.063835255519 -722.300678499125 -0.006831777393 -722.301280483228 -0.000601984103 -722.301320445130 -0.000039961902 -722.301330276137 -0.000009831007 -722.301364569699 -0.000034293562 -722.301364689345 -0.000000119646 -722.301364757088 -0.000000067743 -722.301364852860 -0.000000095772 -722.301364864466 -0.000000011605 -722.301364865331 -0.000000000866 -722.301364865335 -0.000000000004 -722.301364865359 -0.000000000023 -722.301364865 17 7.194595401050e+02 -3.617604649483e+03 1.209109597741e+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. -1.07511172e+00 -1.53729728e-02 2.24558671e-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 -0.003532734 -0.007392425 -0.004937883 -0.003072201 0.055293964 0.036827775 -0.007404459 0.010668860 0.007038400 0.008429696 -0.007076663 -0.005159084 0.018883483 -0.010794641 -0.006931239 0.001397805 0.000267551 0.000176095 0.007941505 0.009842529 0.006625189 -0.008116326 -0.007031447 -0.004748511 -0.002980335 0.006710765 0.004448170 0.002625402 -0.015203883 -0.010915429 -0.011203811 0.003351283 0.002117922 -0.014674792 -0.059083417 -0.039655250 -0.007105902 0.013658117 0.010141136 0.002121506 0.005548990 0.004060102 0.008438053 0.002089406 0.001492641 0.008243075 0.000245645 0.000171181 0.002802818 -0.004970370 -0.003289625 -0.001120658 -0.002396808 -0.001605427 0.002856390 0.004471392 0.002995767 -0.002574382 -0.002061432 -0.001410596 -0.000550144 0.002560735 0.001705150 -0.004819313 0.001023799 0.000618997 0.003071496 -0.003163676 -0.002293547 -0.001120303 0.000604501 0.000457056 0.001734457 0.002533086 0.001841612 -0.000270324 0.000304138 0.000229398 0.059083417 0.012563085 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -722.309252157371 -722.309273583858 -0.000021426487 -722.309273554290 0.000000029568 -722.309273657515 -0.000000103225 -722.309273676604 -0.000000019089 -722.309273681692 -0.000000005088 -722.309273681930 -0.000000000239 -722.309273681963 -0.000000000033 -722.309273681968 -0.000000000005 -722.309273682 9 7.188586816289e+02 -3.593403316993e+03 1.197365138895e+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 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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 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0.81445 0.12778 0.09628 0.12532 1.17438 0.81415 0.75870 0.51044 0.94147 0.87065 0.80868 0.00449 0.16640 0.19902 1.17437 0.81412 0.76139 0.53936 0.86970 0.89572 0.83366 0.14630 0.20072 0.21186 1.17441 0.81412 0.75721 0.52432 0.91412 0.88019 0.81526 -0.04419 0.14591 0.19702 1.17442 0.81422 0.76749 0.49906 0.96052 0.82959 0.79436 0.15252 0.15038 0.18836 0.51516 0.25984 0.50762 0.19663 0.48839 0.17409 0.51563 0.25443 0.51539 0.25522 0.51532 0.25260 0.50505 0.18437 0.51309 0.22601 0.51286 0.25407 0.51561 0.23897 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 -0.340617 -0.254992 -0.454972 -0.000221 0.479389 -0.441132 -0.342434 -0.194298 -0.211687 0.381029 -0.253156 0.238312 -0.248375 -0.447193 -0.178377 -0.330934 0.224995 0.295751 0.337527 0.229939 0.229395 0.232083 0.310585 0.260899 0.233066 0.245418 0.00000 -1.04547290e+00 -5.06717599e-02 -2.59547786e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6573 -0.1288 -0.0660 2.6613 -87.5696 -90.0495 -93.9737 11.1076 7.7260 5.5974 2.9613 0.4814 -3.4427 11.1076 7.7260 5.5974 -88.7874 3.4404 -16.2186 -16.5110 59.3434 34.7338 -0.4842 1.7855 -4.8184 -16.0706 -6415.4542 -500.6712 -306.7458 402.3587 241.9977 128.9667 -113.4434 35.0004 -136.0915 -1250.7852 -1261.4387 -116.9077 33.2178 26.0118 47.0419 0 -722.3092737 4.269E-9 6.744E-5 2.2016849,0.3579036,-2.5595885,8.2582108,5.7440596,4.1615355 C01 [X(C12H10N2O2)] -1.0454729 -0.0506718 -0.0259548 @ -0.000158531 0.000128174 -0.000004570 -0.000050533 -0.000099020 -0.000064324 0.000009828 -0.000204955 -0.000126258 -0.000033534 0.000016077 -0.000000556 -0.000049135 0.000083607 0.000046217 0.000106330 -0.000039489 -0.000025495 0.000118220 -0.000011476 -0.000013407 -0.000047048 -0.000012346 -0.000009554 -0.000011573 0.000076123 0.000056612 -0.000038366 -0.000043471 0.000024932 -0.000065118 -0.000014521 -0.000011213 0.000286540 0.000128655 0.000132727 -0.000108669 -0.000040445 -0.000049145 0.000087293 -0.000077573 -0.000036682 0.000065009 0.000082570 0.000056195 0.000014816 -0.000061737 -0.000046082 -0.000009959 -0.000024079 -0.000017562 -0.000032555 0.000002436 0.000012506 -0.000033672 0.000047264 0.000030247 -0.000019057 -0.000013208 -0.000011195 -0.000007079 0.000009011 0.000010412 -0.000026936 0.000003368 0.000005181 0.000008795 0.000026063 0.000014702 -0.000004707 0.000011166 -0.000001110 0.000010151 0.000014254 0.000015781 -0.000010508 0.000013556 0.000011644 204.1405999999999 AuxInfo=1/0/N:11,8,9,15,6,7,13,16,14,5,10,12,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:26OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s1;s8s9;s1s2s3;s10;s4s10;s13;s4s15;s6;s7;s3;s8;s9;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000252525 EM64L-G09RevD.01 16-Feb-2018 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:11,8,9,15,6,7,13,16,14,5,10,12,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:26OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s1;s8s9;s1s2s3;s10;s4s10;s13;s4s15;s6;s7;s3;s8;s9;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5735.inp" -scrdir="/scratch/" chk=000252525-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 000252525 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| 0.000307 0.000083 0.035178 0.013193 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.814227e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 954.8702230129 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:11,8,9,15,6,7,13,16,14,5,10,12,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:26OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s1;s8s9;s1s2s3;s10;s4s10;s13;s4s15;s6;s7;s3;s8;s9;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.388454 0.000000 2.239009 2.369939 0.000000 3.659558 5.357039 5.893609 0.000000 3.637018 3.035169 1.424903 7.296412 0.000000 4.613666 4.428573 2.426782 8.214472 1.420236 0.000000 4.413514 2.963537 2.498863 7.977145 1.419262 2.458883 0.000000 5.956408 5.431900 3.727280 9.587485 2.451602 1.409114 2.836362 0.000000 5.801042 4.326514 3.768462 9.385583 2.440828 2.816370 1.411507 2.439917 0.000000 1.417096 2.959166 3.605385 2.440984 4.956493 6.011920 5.545578 7.332490 6.956208 0.000000 6.464629 5.399299 4.258473 10.120682 2.835036 2.448893 2.461144 1.414429 1.413398 7.748591 0.000000 1.430614 1.251363 1.378487 4.936014 2.517464 3.747505 3.043101 4.958508 4.449804 2.514754 5.250415 0.000000 2.529325 2.899206 4.385775 2.859031 5.567136 6.799193 5.823837 8.015593 7.211446 1.414562 8.203005 3.060923 0.000000 2.374799 4.351145 4.581812 1.359909 5.997894 6.868834 6.768860 8.249912 8.166083 1.417955 8.831261 3.734627 2.448677 0.000000 3.765328 4.278214 5.766029 2.441172 6.976606 8.188659 7.224190 9.422552 8.603023 2.413963 9.614597 4.464412 1.414082 2.761756 0.000000 4.170005 5.302660 6.366355 1.368484 7.695815 8.775500 8.152997 10.091848 9.558851 2.763651 10.451236 5.202732 2.445776 2.332657 1.411599 0.000000 4.557387 4.925720 2.636210 7.984583 2.186099 1.097527 3.453031 2.175569 3.913897 5.972962 3.442275 4.012719 6.948717 6.624679 8.285615 8.701842 0.000000 4.189771 2.251454 2.748826 7.546021 2.179108 3.446937 1.091745 3.928093 2.184539 5.110806 3.453001 2.759248 5.145276 6.439064 6.505650 7.553655 4.353262 0.000000 2.241558 3.215154 1.022693 5.696287 2.100758 2.565155 3.393528 3.970890 4.541383 3.652591 4.784036 2.033131 4.699241 4.339711 5.995978 6.376845 2.325170 3.758207 0.000000 6.774618 6.463950 4.594755 10.345654 3.440912 2.168887 3.931667 1.095327 3.436410 8.177937 2.181857 5.896327 8.955411 8.991917 10.350760 10.940965 2.495493 5.023384 4.654252 0.000000 6.534620 4.755410 4.657839 10.015535 3.429827 3.911973 2.165301 3.434434 1.095612 7.574718 2.177310 5.127124 7.646376 8.859449 8.995518 10.057534 5.009500 2.503982 5.509014 4.345263 0.000000 7.557960 6.414247 5.353215 11.212628 3.929884 3.441520 3.451640 2.182211 2.182610 8.833817 1.094852 6.329467 9.251712 9.925645 10.659622 11.525132 4.346875 4.357020 5.859179 2.518368 2.513594 0.000000 2.828727 2.224054 4.192115 3.949195 5.171958 6.507385 5.179873 7.609646 6.517647 2.186563 7.622707 2.814062 1.090179 3.444821 2.193468 3.445235 6.826402 4.372201 4.730013 8.611674 6.837502 8.631279 0.000000 2.556688 4.848452 4.524249 2.101076 5.942175 6.609401 6.905216 8.016339 8.258629 2.179958 8.757902 3.986337 3.440428 1.095362 3.857069 3.317288 6.199487 6.745385 4.045596 8.652206 9.053624 9.848514 4.352433 0.000000 4.688328 4.756221 6.534818 3.421042 7.643765 8.927424 7.714193 10.093835 9.045989 3.415194 10.155222 5.180495 2.177782 3.855789 1.094629 2.178084 9.120212 6.886465 6.876829 11.066989 9.319467 11.165564 2.534364 4.950939 0.000000 5.261830 6.338411 7.461530 2.093275 8.788667 9.869798 9.220566 11.186972 10.622497 3.858305 11.536134 6.290853 3.447146 3.305734 2.190241 1.095182 9.783319 8.588686 7.459443 12.034640 11.091519 12.606959 4.367651 4.186942 2.530331 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:11,8,9,15,6,7,13,16,14,5,10,12,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:26OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s1;s8s9;s1s2s3;s10;s4s10;s13;s4s15;s6;s7;s3;s8;s9;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2184305 0.1979772 0.1817590 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= 5856 LenP2D= 19563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 8.97D-04 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= 172 172 172 172 172 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -722.037973131695 -721.885050366827 0.152922764868 -722.199385831504 -0.314335464677 -722.250739464078 -0.051353632574 -722.297795551245 -0.047056087167 -722.308433193547 -0.010637642302 -722.309227276836 -0.000794083289 -722.309262488581 -0.000035211746 -722.309278094886 -0.000015606305 -722.309283067326 -0.000004972440 -722.309282744048 0.000000323278 -722.309283259236 -0.000000515188 -722.309283298840 -0.000000039604 -722.309283319424 -0.000000020583 -722.309283321668 -0.000000002244 -722.309283321689 -0.000000000021 -722.309283321714 -0.000000000025 -722.309283322 17 7.188585798931e+02 -3.593403000354e+03 1.197364914126e+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= 939524096 MDV= 806715644 LenX= 806715644 LenY= 806682803 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662882. 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= 5.13D+02 1.21D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.57D-15 1.23D-09 XBig12= 1.21D+02 3.00D+00. 78 vectors produced by pass 2 Test12= 8.57D-15 1.23D-09 XBig12= 8.58D-01 1.05D-01. 78 vectors produced by pass 3 Test12= 8.57D-15 1.23D-09 XBig12= 5.51D-04 2.59D-03. 68 vectors produced by pass 4 Test12= 8.57D-15 1.23D-09 XBig12= 1.21D-07 4.26D-05. 15 vectors produced by pass 5 Test12= 8.57D-15 1.23D-09 XBig12= 8.72D-12 3.69D-07. 2 vectors produced by pass 6 Test12= 8.57D-15 1.23D-09 XBig12= 1.41D-15 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 397 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.346 4.853 148.205 -0.137 0.054 57.747 425.237 10.366 341.267 -0.438 0.066 83.760 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1128.700S 2018-02-16T00:24:50.000+01:00 -18.83353 -18.77523 -14.06563 -14.00803 -10.07573 -9.99101 -9.97053 -9.94461 -9.93991 -9.92906 -9.92596 -9.92225 -9.91969 -9.91641 -9.91317 -9.91232 -1.03697 -0.96387 -0.89364 -0.87180 -0.78514 -0.74327 -0.71407 -0.68980 -0.68619 -0.62358 -0.59007 -0.57914 -0.56558 -0.53373 -0.51691 -0.49183 -0.46958 -0.45690 -0.44456 -0.43741 -0.42082 -0.40636 -0.40301 -0.39860 -0.38470 -0.37752 -0.36922 -0.36152 -0.34968 -0.33372 -0.32738 -0.31859 -0.31603 -0.28888 -0.26372 -0.25334 -0.23788 -0.23275 -0.20864 -0.20810 -0.07075 -0.06450 -0.04904 -0.04501 -0.00845 0.03950 0.04819 0.07944 0.08860 0.09396 0.10195 0.12302 0.12690 0.12888 0.13922 0.14200 0.14767 0.15264 0.16357 0.17833 0.18741 0.21004 0.21432 0.21867 0.22999 0.23860 0.25372 0.25740 0.26367 0.27090 0.27143 0.27956 0.28274 0.29373 0.29620 0.32052 0.32183 0.32619 0.32805 0.33955 0.34530 0.35408 0.35424 0.36079 0.37601 0.38171 0.38270 0.38816 0.38942 0.39588 0.40805 0.41008 0.41883 0.42435 0.43486 0.44202 0.45015 0.46586 0.47043 0.49465 0.53086 0.54506 0.56250 0.56522 0.58451 0.58954 0.61065 0.61315 0.62103 0.62320 0.62990 0.64602 0.65454 0.67323 0.69550 0.71354 0.77246 0.78602 0.79403 0.82426 0.84343 0.87254 0.88784 0.89344 0.90595 0.91340 0.92730 0.94069 0.95771 0.98951 1.00353 1.00782 1.03373 1.09073 1.11663 1.13722 1.17646 1.18016 1.25376 1.25786 1.28683 1.31296 1.39517 1.42427 1.45750 1.50197 1.68290 1.70924 22.26610 22.30536 22.37157 22.48689 22.53250 22.54636 22.57225 22.61874 22.62124 22.66194 22.69904 22.75914 31.47626 31.50024 41.49883 41.51707 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 -0.340653 -0.254817 -0.454784 -0.000204 0.479240 -0.441094 -0.342316 -0.194301 -0.211678 0.381260 -0.253178 0.237881 -0.248436 -0.447241 -0.178368 -0.330989 0.225013 0.295735 0.337497 0.229947 0.229409 0.232101 0.310548 0.260907 0.233082 0.245438 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 -0.340653 -0.254817 -0.117287 -0.000204 0.479240 -0.216080 -0.046581 0.035647 0.017731 0.381260 -0.021077 0.237881 0.062112 -0.186334 0.054714 -0.085550 0.00000 -1.04267911e+00 -9.17930991e-02 1.82030818e-02 2.61346084e+02 4.85259974e+00 1.48204610e+02 -1.37483529e-01 5.39496214e-02 5.77472491e+01 -4.5104 0.0005 0.0006 0.0007 4.2435 16.2768 24.6886 33.1611 66.5064 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 24.4810 33.0177 66.4846 72.1504 93.0495 201.9843 225.1781 225.7753 256.1004 331.1843 353.7006 407.9383 408.1648 493.6738 509.5191 513.5383 600.7124 612.9552 643.8347 645.7131 690.4609 697.4094 702.2649 715.0249 768.5858 778.7693 814.9273 843.1091 857.5555 908.6474 917.1489 937.0549 942.8970 974.5568 985.6557 991.2656 997.9861 998.4730 1027.6320 1033.3835 1091.7117 1113.5350 1144.4648 1174.6946 1190.5039 1193.0410 1199.1849 1259.4520 1315.1441 1325.6578 1328.7756 1386.4270 1413.9349 1433.6120 1448.0936 1486.7212 1514.2154 1557.2764 1571.2022 1603.2787 1617.4090 1685.5764 3117.1907 3135.9685 3139.1053 3144.0028 3148.0338 3163.8226 3168.1591 3190.9706 3209.5237 3540.5276 4.4168 6.9178 6.8533 5.7215 5.7441 5.4984 5.4614 5.3741 4.4047 8.6297 6.0962 3.2761 2.9365 4.0050 2.9207 8.0452 7.7717 6.4863 7.1483 1.7183 2.5076 2.1825 10.3035 2.2559 1.6571 7.1854 1.4778 1.2622 6.0112 1.3979 1.4259 1.4411 9.9280 1.3578 6.1949 1.3396 4.0962 1.3068 2.3884 2.4389 1.5737 1.5902 3.6901 1.0514 3.1044 1.1125 1.3357 2.1144 2.9516 1.7692 1.4008 7.2581 2.2212 2.2510 2.1008 2.2070 2.1848 6.1107 5.9379 5.2202 6.0271 9.7889 1.0885 1.0870 1.0875 1.0922 1.0935 1.0974 1.0995 1.0954 1.0956 1.0761 0.0016 0.0044 0.0178 0.0175 0.0293 0.1322 0.1632 0.1614 0.1702 0.5577 0.4493 0.3212 0.2882 0.5751 0.4467 1.2501 1.6523 1.4358 1.7458 0.4221 0.7044 0.6254 2.9939 0.6795 0.5767 2.5676 0.5783 0.5286 2.6046 0.6800 0.7067 0.7456 5.2005 0.7598 3.5460 0.7756 2.4037 0.7676 1.4861 1.5345 1.1051 1.1617 2.8477 0.8548 2.5923 0.9329 1.1317 1.9760 3.0079 1.8318 1.4572 8.2199 2.6164 2.7258 2.5955 2.8742 2.9514 8.7312 8.6367 7.9060 9.2896 16.3863 6.2318 6.2985 6.3137 6.3612 6.3850 6.4723 6.5024 6.5717 6.6493 7.9478 4.6027 0.0431 3.6121 0.3354 0.3602 10.9527 0.0771 0.1001 3.5529 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