Gaussian 09 GINC-KIMIK2020 CBGUSER 000155195 EM64L-G09RevD.01 31-Aug-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 184.10789999999997 0 1 AuxInfo=1/0/N:9,10,11,12,7,6,8,13,14,5,4,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1,14.1/rA:24OO1O1NNC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s4;s6;s6;s8s9;s8s10;s1s2s7;s3s4s5;s7;s7;s9;s10;s11;s12;s4;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23248.inp" -scrdir="/scratch/" chk=000155195.chk nprocshared=4 mem=7GB #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 000155195 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 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 (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 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 13 22 13 14 8 14 21 14 23 24 7 9 10 13 15 16 11 12 11 17 12 18 19 20 1.3593 0.981 1.2234 1.2284 1.3952 1.4048 1.0171 1.3883 1.0144 1.0144 1.4915 1.3948 1.395 1.5159 1.0967 1.0969 1.3949 1.3948 1.3948 1.0868 1.3949 1.087 1.0871 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 8 8 14 14 14 23 7 7 9 6 6 6 13 13 15 4 4 11 6 6 11 6 6 12 8 8 9 8 8 10 1 1 2 3 3 4 1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 22 14 21 21 23 24 24 9 10 10 13 15 16 15 16 16 11 12 12 11 17 17 12 18 18 9 19 19 10 20 20 2 7 7 4 5 5 111.8574 128.435 115.7127 115.8523 121.1141 121.7526 117.1333 120.0139 119.9876 119.9984 113.4883 109.911 109.7389 108.1237 108.1759 107.1914 119.9943 120.0104 119.9953 119.9988 120.7151 119.286 119.9972 120.6444 119.3583 120.0062 120.7737 119.2201 120.0042 124.232 115.7639 122.9777 111.8663 125.156 126.7859 121.5496 111.6646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 14 14 21 21 8 8 21 21 23 23 24 24 9 9 9 10 10 10 7 7 10 10 7 7 9 9 6 6 15 15 16 16 4 4 12 12 4 4 11 11 6 6 17 17 6 6 18 18 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 8 8 8 8 14 14 14 14 14 14 14 14 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 2 7 11 12 11 12 3 5 3 5 3 4 3 4 13 15 16 13 15 16 11 17 11 17 12 18 12 18 1 2 1 2 1 2 9 19 9 19 10 20 10 20 8 19 8 19 8 20 8 20 0.0266 179.9713 -179.9841 0.0112 0.0082 -179.9965 0.0062 179.9853 -179.9861 -0.007 -0.0113 -179.9917 179.9996 0.0192 -89.9964 148.7958 31.1536 89.998 -31.2098 -148.852 -179.9962 0.1243 0.0094 -179.8701 -179.9957 -0.1278 -0.0013 179.8666 177.7088 -2.348 -60.0862 119.857 55.6855 -124.3712 -179.9963 -0.0375 0.0083 179.9671 -179.9956 0.0485 -0.0003 -179.9562 -0.0129 -179.9723 179.8683 -0.0911 -0.0032 179.9563 -179.8729 0.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 144 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= 5460 NPrTT= 28290 LenC2= 4865 LenP2D= 16678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.05D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00148 0.00183 0.00575 0.01636 0.01665 0.01710 0.01834 0.01988 0.02039 0.02139 0.02152 0.02157 0.02166 0.02176 0.02220 0.02393 0.04107 0.05129 0.05579 0.06275 0.08968 0.12398 0.13436 0.15458 0.15961 0.15977 0.16003 0.16028 0.16161 0.16347 0.18189 0.19335 0.21723 0.22609 0.23074 0.23417 0.24526 0.24816 0.25378 0.26912 0.29829 0.33312 0.33991 0.34706 0.35159 0.35294 0.35487 0.35919 0.36492 0.39457 0.42082 0.42929 0.43913 0.45001 0.45312 0.45424 0.45935 0.46541 0.46889 0.47603 0.50550 0.51330 0.56071 0.86083 0.89653 RFO step: Lambda=-1.93693248D-08. 1 2 0.00073102 0.00000027 0.00000099 0.00000098 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 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 2.64964 1.88279 2.36390 2.39244 2.68716 2.65502 1.93103 2.64010 1.92146 1.92314 2.89162 2.67969 2.67373 2.87486 2.08015 2.08858 2.68844 2.68293 2.65805 2.07087 2.66664 2.07221 2.07548 2.06224 1.90673 2.22985 2.00406 2.04928 2.02978 2.17707 2.07633 2.10767 2.11029 2.06522 1.94029 1.92774 1.92233 1.90570 1.86818 1.89819 2.04708 2.15523 2.08087 2.10493 2.08899 2.08920 2.12680 2.08465 2.07173 2.10571 2.09201 2.08547 2.08281 2.08285 2.11753 2.13061 1.94544 2.20701 2.17656 2.12248 1.98414 -0.03043 3.09536 -3.13493 0.00784 0.00667 -3.13375 0.00407 -3.13824 -3.13753 0.00334 -0.00017 -3.14107 -3.13632 0.00597 -1.14333 3.02150 0.92441 1.99768 -0.12068 -2.21778 -3.13524 0.01876 0.00693 -3.12225 3.13425 -0.00795 -0.00792 3.13307 -1.80401 1.32094 0.32719 -2.83105 2.37911 -0.77912 3.13946 -0.00219 -0.00326 3.13828 -3.14045 -0.00003 0.00234 -3.14042 -0.00146 3.14019 3.12772 -0.01381 0.00332 -3.13708 -3.13767 0.00511 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00005 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 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 0.00002 0.00003 0.00003 -0.00005 0.00000 -0.00001 0.00001 0.00000 0.00009 -0.00002 -0.00005 -0.00015 -0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00005 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00009 0.00003 0.00006 -0.00012 0.00002 -0.00014 0.00028 -0.00001 -0.00003 0.00001 -0.00002 0.00001 -0.00004 -0.00002 0.00006 -0.00003 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00010 -0.00009 0.00001 -0.00003 0.00001 0.00011 0.00027 -0.00060 -0.00066 -0.00054 -0.00060 0.00014 0.00016 0.00008 0.00010 0.00008 0.00007 0.00020 0.00019 0.00105 0.00076 0.00087 0.00107 0.00078 0.00089 0.00010 0.00029 0.00009 0.00028 -0.00012 -0.00011 -0.00011 -0.00010 -0.00057 -0.00040 -0.00043 -0.00026 -0.00032 -0.00015 -0.00020 -0.00024 -0.00015 -0.00019 0.00018 0.00020 0.00013 0.00015 0.00004 0.00008 -0.00015 -0.00011 0.00000 -0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00003 0.00002 -0.00003 -0.00007 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00002 -0.00001 0.00002 -0.00007 0.00005 -0.00004 0.00002 0.00002 0.00002 0.00001 0.00003 -0.00011 0.00009 -0.00005 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00001 -0.00003 0.00004 -0.00003 -0.00001 0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00015 -0.00036 -0.00035 -0.00040 -0.00038 0.00001 0.00000 0.00004 0.00003 0.00000 0.00000 0.00016 0.00017 0.00000 0.00011 0.00015 0.00003 0.00014 0.00018 0.00004 0.00009 0.00002 0.00006 -0.00009 -0.00009 -0.00006 -0.00007 0.00025 0.00010 0.00021 0.00006 0.00014 -0.00001 -0.00002 -0.00010 -0.00003 -0.00011 -0.00003 0.00010 -0.00001 0.00012 0.00003 0.00011 -0.00001 0.00007 0.00006 -0.00007 0.00006 -0.00007 0.00001 0.00000 0.00002 0.00002 0.00003 -0.00005 -0.00001 0.00001 0.00000 0.00000 0.00012 0.00000 -0.00008 -0.00021 -0.00003 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00007 0.00001 0.00002 -0.00003 0.00001 -0.00006 0.00006 -0.00013 0.00005 0.00008 -0.00010 0.00003 -0.00011 0.00017 0.00008 -0.00008 0.00000 -0.00003 0.00003 -0.00005 -0.00003 0.00007 -0.00004 0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00001 -0.00005 0.00005 -0.00004 0.00008 -0.00005 0.00002 -0.00004 0.00002 0.00011 0.00013 -0.00097 -0.00100 -0.00094 -0.00098 0.00015 0.00016 0.00012 0.00013 0.00008 0.00007 0.00036 0.00036 0.00105 0.00088 0.00102 0.00109 0.00092 0.00106 0.00015 0.00038 0.00011 0.00034 -0.00022 -0.00021 -0.00018 -0.00017 -0.00032 -0.00030 -0.00023 -0.00021 -0.00018 -0.00016 -0.00022 -0.00034 -0.00018 -0.00030 0.00015 0.00031 0.00011 0.00027 0.00007 0.00019 -0.00016 -0.00004 0.00007 -0.00009 0.00006 -0.00010 2.64965 1.88279 2.36392 2.39246 2.68718 2.65497 1.93102 2.64011 1.92147 1.92314 2.89174 2.67968 2.67365 2.87465 2.08012 2.08858 2.68843 2.68291 2.65803 2.07085 2.66663 2.07220 2.07547 2.06223 1.90666 2.22986 2.00408 2.04925 2.02978 2.17700 2.07638 2.10754 2.11034 2.06530 1.94019 1.92777 1.92222 1.90588 1.86826 1.89811 2.04708 2.15520 2.08090 2.10488 2.08896 2.08927 2.12676 2.08466 2.07176 2.10569 2.09201 2.08549 2.08281 2.08280 2.11758 2.13057 1.94553 2.20697 2.17658 2.12244 1.98416 -0.03032 3.09549 -3.13590 0.00684 0.00573 -3.13473 0.00422 -3.13808 -3.13740 0.00348 -0.00009 -3.14100 -3.13595 0.00633 -1.14228 3.02238 0.92543 1.99877 -0.11976 -2.21671 -3.13510 0.01914 0.00703 -3.12192 3.13403 -0.00816 -0.00810 3.13290 -1.80433 1.32064 0.32696 -2.83126 2.37893 -0.77929 3.13924 -0.00253 -0.00344 3.13798 -3.14030 0.00028 0.00245 -3.14015 -0.00139 3.14038 3.12756 -0.01386 0.00339 -3.13717 -3.13761 0.00501 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000009 0.002842 0.000731 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.141651e-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 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 13 22 13 14 8 14 21 14 23 24 7 9 10 13 15 16 11 12 11 17 12 18 19 20 1.4021 0.9963 1.2509 1.266 1.422 1.405 1.0219 1.3971 1.0168 1.0177 1.5302 1.418 1.4149 1.5213 1.1008 1.1052 1.4227 1.4197 1.4066 1.0959 1.4111 1.0966 1.0983 1.0913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 8 8 14 14 14 23 7 7 9 6 6 6 13 13 15 4 4 11 6 6 11 6 6 12 8 8 9 8 8 10 1 1 2 3 3 4 1 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 22 14 21 21 23 24 24 9 10 10 13 15 16 15 16 16 11 12 12 11 17 17 12 18 18 9 19 19 10 20 20 2 7 7 4 5 5 109.2479 127.7609 114.8239 117.4152 116.2977 124.7368 118.9648 120.7607 120.9108 118.3285 111.1704 110.4516 110.1413 109.1886 107.0387 108.7583 117.2893 123.4855 119.2252 120.6035 119.6902 119.7025 121.8569 119.4418 118.7012 120.6481 119.8633 119.4887 119.3363 119.3383 121.3254 122.0749 111.4657 126.4524 124.708 121.6091 113.6829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 14 14 21 21 8 8 21 21 23 23 24 24 9 9 9 10 10 10 7 7 10 10 7 7 9 9 6 6 15 15 16 16 4 4 12 12 4 4 11 11 6 6 17 17 6 6 18 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 13 13 8 8 8 8 14 14 14 14 14 14 14 14 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 2 7 11 12 11 12 3 5 3 5 3 4 3 4 13 15 16 13 15 16 11 17 11 17 12 18 12 18 1 2 1 2 1 2 9 19 9 19 10 20 10 20 8 19 8 19 8 20 8 -1.7435 177.3513 -179.6183 0.4492 0.3821 -179.5504 0.2332 -179.808 -179.7672 0.1916 -0.0098 -179.97 -179.6977 0.3421 -65.5078 173.1195 52.9646 114.4585 -6.9143 -127.0692 -179.6361 1.075 0.3968 -178.892 179.5791 -0.4554 -0.4539 179.5116 -103.3622 75.6842 18.7464 -162.2072 136.3131 -44.6405 179.8779 -0.1255 -0.1866 179.81 -179.9348 -0.0016 0.134 -179.9328 -0.0835 179.9199 179.2052 -0.7914 0.1904 -179.7414 -179.7754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.10789999999997 AuxInfo=1/0/N:9,10,11,12,7,6,8,13,14,5,4,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1,14.1/rA:24OO1O1NNC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s4;s6;s6;s8s9;s8s10;s1s2s7;s3s4s5;s7;s7;s9;s10;s11;s12;s4;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270344 0.000000 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13229 0.85945 0.95125 0.86659 1.03189 1.25828 1.18852 0.22391 0.49607 0.38721 1.13249 0.85919 0.97621 0.83801 1.27722 1.02111 1.09744 0.42252 0.35755 0.22506 1.13243 0.85928 0.96952 0.83549 1.29813 1.04436 1.07383 0.44045 0.21752 0.38510 1.15905 0.83121 0.81892 0.72854 0.97988 0.98424 1.18618 0.15819 0.15827 0.47444 1.15907 0.83136 0.81985 0.72680 0.96931 0.98866 1.20061 0.21992 0.21205 0.54022 1.17431 0.81403 0.75425 0.34582 0.89376 0.92171 0.80613 -0.15366 -0.24719 0.14819 1.17415 0.81410 0.72454 0.70917 0.89538 0.94643 0.88902 0.10520 0.25753 0.16695 1.17433 0.81405 0.76856 0.26167 0.82399 0.96136 0.82128 -0.09233 -0.18159 0.16239 1.17435 0.81403 0.75322 0.52796 0.92361 0.92921 0.78004 0.11353 0.14183 0.22957 1.17436 0.81397 0.75268 0.55135 0.92916 0.92736 0.77326 0.08827 0.15765 0.24891 1.17428 0.81409 0.74572 0.52750 0.92551 0.91436 0.81728 0.13373 0.13674 0.26139 1.17428 0.81404 0.75006 0.54086 0.94012 0.93438 0.78213 0.06230 0.13123 0.22022 1.17461 0.81401 0.81139 0.20000 0.81342 0.73271 0.90899 0.07309 0.18172 0.11370 1.17445 0.81445 0.79395 0.09972 0.85243 0.86845 0.79374 0.12236 0.07825 0.13525 0.51029 0.22969 0.51058 0.23445 0.52091 0.24380 0.52078 0.24236 0.52041 0.25954 0.51072 0.18095 0.50364 0.21134 0.47793 0.14361 0.48786 0.16785 0.49918 0.20425 1.1318 4.0768 0.0189 4.2311 -51.7406 -76.2311 -86.7435 15.4058 6.3152 3.4281 19.8312 -4.6594 -15.1718 15.4058 6.3152 3.4281 60.9308 14.3835 -4.7662 -9.5665 40.5698 57.9330 -0.0451 -2.0071 3.6621 5.7545 -3020.9311 -449.5886 -272.9461 248.8726 -91.0297 45.6510 7.1819 -5.2063 -2.3778 -782.4672 -784.7380 -123.7804 -1.7875 13.0696 -2.8292 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10789999999997 AuxInfo=1/0/N:9,10,11,12,7,6,8,13,14,5,4,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1,14.1/rA:24OO1O1NNC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s4;s6;s6;s8s9;s8s10;s1s2s7;s3s4s5;s7;s7;s9;s10;s11;s12;s4;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322403 0.000000 7.954585 8.235947 0.000000 7.174981 6.816045 2.366932 0.000000 9.337743 9.114399 2.325667 2.345774 0.000000 3.360365 3.205442 5.362023 4.273989 6.554037 0.000000 2.416924 2.478021 6.784552 5.804005 8.079358 1.530177 0.000000 5.832439 5.529904 2.997780 1.421982 3.718255 2.853708 4.383866 0.000000 4.243218 3.311868 5.393583 3.730013 6.074928 1.418028 2.563550 2.458164 0.000000 3.998368 4.440753 4.274338 3.771267 5.836489 1.414879 2.562748 2.443369 2.432448 0.000000 5.404311 4.579164 4.399047 2.429200 4.748046 2.453590 3.858191 1.422659 1.406577 2.805732 0.000000 5.223884 5.468287 2.913991 2.503080 4.440035 2.469966 3.870968 1.419745 2.833012 1.411124 2.451929 0.000000 1.402128 1.250920 7.624198 6.508458 8.788237 2.517384 1.521311 5.137960 3.151381 3.576051 4.451402 4.775492 0.000000 8.065801 7.995250 1.266024 1.404974 1.397082 5.288507 6.797522 2.538270 4.986374 4.473174 3.775281 3.066542 7.561623 0.000000 2.440516 3.314046 6.900461 6.284604 8.455366 2.174907 1.100768 4.876045 3.466108 2.651366 4.626009 4.059786 2.151022 7.109727 0.000000 3.221017 2.704777 7.404246 6.261000 8.560611 2.174317 1.105229 4.875210 2.826113 3.320489 4.166944 4.531098 2.126330 7.329557 1.793231 0.000000 4.325064 2.816664 6.429475 4.598035 6.913940 2.179699 2.767412 3.447958 1.095857 3.428816 2.169536 3.928782 3.042521 5.925470 3.826438 2.738711 0.000000 3.889536 4.853562 4.697174 4.660076 6.540168 2.174762 2.763231 3.431068 3.428375 1.096564 3.902269 2.163324 3.789434 5.145910 2.393876 3.589606 4.338684 0.000000 6.213680 5.067237 4.911872 2.639907 4.732346 3.444055 4.731764 2.187753 2.169244 3.904010 1.098299 3.448574 5.176505 4.042959 5.592524 4.907724 2.490248 5.000553 0.000000 5.934237 6.443466 2.192055 2.749016 4.159357 3.461330 4.749038 2.173672 3.924276 2.187102 3.438923 1.091290 5.665450 2.771486 4.748309 5.448920 5.020025 2.505280 4.347942 0.000000 7.652371 7.000817 3.245780 1.021859 2.464930 4.760150 6.263463 2.070341 3.929858 4.513687 2.525832 3.376106 6.869522 2.083321 6.875814 6.621984 4.611774 5.485090 2.285892 3.750041 0.000000 0.996330 2.398011 8.610754 7.747300 9.884712 4.145545 3.283531 6.459238 4.830570 4.831576 5.952206 5.963191 1.969691 8.664932 3.423469 3.995540 4.782675 4.788356 6.661588 6.679870 8.156886 0.000000 10.061670 9.988105 2.516631 3.263340 1.016795 7.347941 8.857636 4.565677 6.979976 6.503410 5.690505 5.092291 9.595834 2.060197 9.148925 9.375578 7.860019 7.096485 5.733906 4.621386 3.477682 10.621721 0.000000 9.664250 9.204885 3.261542 2.580909 1.017684 6.845119 8.373222 4.000614 6.164121 6.314873 4.773277 4.970985 9.012708 2.146581 8.863069 8.784021 6.882814 7.125168 4.522215 4.877276 2.271567 10.162247 1.752649 0.000000 2.0605488 0.2642109 0.2478465 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= 156 156 156 156 156 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 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 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 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 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= 5460 NPrTT= 28290 LenC2= 4858 LenP2D= 16569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.28D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 154 154 154 154 154 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -682.955062097436 -682.814209951668 0.140852145769 -683.192026486452 -0.377816534784 -683.253793194854 -0.061766708402 -683.311851968042 -0.058058773188 -683.316364134267 -0.004512166225 -683.317369193803 -0.001005059536 -683.317437666311 -0.000068472509 -683.317444325695 -0.000006659383 -683.317424100880 0.000020224815 -683.317423750462 0.000000350419 -683.317424351424 -0.000000600963 -683.317424372228 -0.000000020804 -683.317424383787 -0.000000011559 -683.317424385033 -0.000000001246 -683.317424385073 -0.000000000039 -683.317424385052 0.000000000021 -683.317424385081 -0.000000000029 -683.317424385 18 6.810012645282e+02 -3.259830372118e+03 1.064877819615e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.45300371e-01 1.60395434e+00 7.44513480e-03 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 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.025142905 0.001982385 -0.020027609 0.011681809 -0.007677493 0.039465718 -0.009516505 -0.047263664 -0.012607325 0.014158338 0.008696532 0.004057402 0.009944858 0.012945998 0.004517198 -0.014002298 -0.001918831 -0.003027388 -0.007013267 0.001661020 -0.004987683 0.010778591 -0.010948667 -0.000371757 0.003280933 0.005685794 0.001868117 0.003734229 0.002185505 0.001179541 -0.002754189 0.013685519 0.002848202 -0.012194859 -0.023423865 -0.007308129 0.015737302 0.006322066 -0.020589375 0.008693512 0.033928334 0.009354963 -0.004832517 -0.003139057 -0.004521092 -0.006221456 0.002911363 -0.003404854 -0.004498461 0.004403085 0.000239970 -0.002779305 -0.005065317 -0.001627710 0.004062850 0.005994060 0.002002741 0.011961419 0.000249486 0.002066843 -0.000357745 0.003909436 0.000984394 -0.004702410 -0.003019491 0.010208274 -0.002801008 -0.005396171 -0.001645154 0.002783082 0.003291972 0.001324711 0.047263664 0.011799821 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -683.330721849647 -683.330740553436 -0.000018703788 -683.330740443022 0.000000110414 -683.330740613503 -0.000000170482 -683.330740623370 -0.000000009866 -683.330740628100 -0.000000004731 -683.330740628185 -0.000000000085 -683.330740628231 -0.000000000046 -683.330740628226 0.000000000005 -683.330740628 9 6.801540761021e+02 -3.235172777727e+03 1.052980225007e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.812884 -18.768105 -18.733591 -14.045031 -14.026553 -10.040405 -10.038618 -9.957389 -9.921075 -9.918288 -9.910987 -9.906892 -9.905620 -9.897850 -1.017851 -0.964149 -0.937693 -0.870240 -0.829461 -0.777080 -0.718572 -0.678027 -0.658392 -0.591998 -0.567664 -0.551587 -0.528312 -0.511147 -0.496770 -0.461069 -0.444316 -0.433264 -0.415734 -0.405737 -0.394976 -0.394438 -0.375818 -0.373555 -0.357441 -0.351922 -0.339827 -0.330055 -0.318877 -0.302925 -0.277442 -0.272337 -0.235439 -0.232968 -0.226172 -0.216200 -0.191324 -0.057266 -0.038766 -0.034133 0.014277 0.024228 0.037669 0.070578 0.091512 0.097422 0.105116 0.112591 0.123935 0.141463 0.151295 0.161431 0.161485 0.166381 0.169785 0.188181 0.208104 0.214941 0.232693 0.243399 0.258975 0.263537 0.279499 0.286286 0.302414 0.309019 0.317180 0.318572 0.331348 0.335430 0.341162 0.351520 0.362869 0.366812 0.379593 0.395335 0.402476 0.414487 0.418191 0.422290 0.436095 0.441918 0.451676 0.462581 0.482093 0.489177 0.496628 0.507142 0.517086 0.537765 0.564843 0.576649 0.593290 0.618157 0.629592 0.634240 0.648173 0.678172 0.692405 0.712041 0.774402 0.777141 0.790369 0.795976 0.798447 0.802437 0.821171 0.845286 0.876840 0.893743 0.917822 0.934943 0.942120 0.945594 0.964516 0.982479 1.035255 1.046526 1.065170 1.078485 1.120986 1.135316 1.193988 1.251393 1.311742 1.318521 1.357329 1.425492 1.473278 1.584357 1.657091 1.693203 22.271411 22.380014 22.424272 22.550348 22.578434 22.620267 22.657344 22.713298 22.783844 31.435365 31.495534 41.444312 41.515396 41.544575 29.116265 29.117264 29.117812 22.045075 22.046464 15.958022 15.960960 15.957308 15.955039 15.955965 15.954683 15.954771 15.954823 15.954291 2.513166 2.349958 2.857598 2.168204 2.004860 1.548349 1.580511 1.601329 1.719765 1.760124 1.530567 1.762656 1.596051 1.497506 1.359141 1.403363 1.664825 1.424609 1.848546 1.741113 1.318081 1.421345 1.266710 1.640105 1.940723 1.789545 1.982219 1.354640 1.646923 1.384870 2.368253 1.477568 2.276995 1.990264 1.273559 2.391862 1.572394 2.161488 1.375488 1.877277 2.207389 1.294510 1.549294 1.392548 1.376154 1.555289 1.417847 1.773084 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12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N N C C C C C C C C C H H H H H H H H H H -0.395460 -0.206810 -0.256105 -0.478907 -0.667873 0.542669 -0.682457 0.486294 -0.387348 -0.416966 -0.450592 -0.349616 0.176351 0.266963 0.260022 0.254969 0.235294 0.236858 0.220047 0.308331 0.285022 0.378462 0.344292 0.296562 0.00000 -10.04040 -10.03862 -9.95739 -9.92108 -9.91829 -9.91099 -9.90689 -9.90562 -9.89785 -1.01785 -0.96415 -0.93769 -0.87024 -0.82946 -0.77708 -0.71857 -0.67803 -0.65839 -0.59200 -0.56766 -0.55159 -0.52831 -0.51115 -0.49677 -0.46107 -0.44432 -0.43326 -0.41573 -0.40574 -0.39498 -0.39444 -0.37582 -0.37356 -0.35744 -0.35192 -0.33983 -0.33005 -0.31888 -0.30293 -0.27744 -0.27234 -0.23544 -0.23297 -0.22617 -0.21620 -0.19132 -0.05727 -0.03877 -0.03413 0.01428 0.02423 0.03767 0.07058 0.09151 0.09742 0.10512 0.11259 0.12394 0.14146 0.15129 0.16143 0.16148 0.16638 0.16979 0.18818 0.20810 0.21494 0.23269 0.24340 0.25898 0.26354 0.27950 0.28629 0.30241 0.30902 0.31718 0.31857 0.33135 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13239 0.85935 0.95796 0.88235 1.18530 1.13196 1.12163 0.42854 0.36369 0.34375 1.13254 0.85916 0.97746 0.85038 1.09820 1.12488 1.15170 0.38923 0.30431 0.35067 1.13250 0.85923 0.97140 0.85395 1.29204 1.02481 1.07047 0.45424 0.24680 0.38387 1.15909 0.83121 0.81897 0.73646 0.97032 0.99966 1.16325 0.15918 0.18602 0.44787 1.15908 0.83137 0.81952 0.72845 0.96607 1.00955 1.17570 0.22378 0.24520 0.50323 1.17438 0.81405 0.75257 0.39382 0.86807 0.90398 0.81309 -0.12846 -0.19839 0.15220 1.17419 0.81416 0.72448 0.71473 0.87109 0.96745 0.87009 0.09630 0.25585 0.13041 1.17441 0.81411 0.76630 0.31262 0.80738 0.93881 0.82004 -0.09225 -0.15676 0.14003 1.17438 0.81405 0.75212 0.55118 0.91857 0.91285 0.78282 0.08863 0.14575 0.20007 1.17440 0.81402 0.75227 0.56607 0.91546 0.90960 0.78302 0.08664 0.16337 0.24807 1.17433 0.81411 0.74570 0.55086 0.91627 0.89574 0.81794 0.12765 0.13908 0.26069 1.17434 0.81407 0.75043 0.55363 0.92941 0.91138 0.78719 0.07489 0.13689 0.20844 1.17473 0.81394 0.81399 0.24141 0.76460 0.78823 0.85429 0.14965 0.06023 0.12571 1.17451 0.81447 0.79426 0.12589 0.84269 0.85139 0.79156 0.12542 0.08071 0.13331 0.50945 0.24801 0.50604 0.25022 0.51325 0.23047 0.51567 0.25105 0.51565 0.27135 0.50481 0.18666 0.49976 0.21062 0.47357 0.15083 0.48673 0.16576 0.49392 0.20133 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 O O N N C C C C C C C C C H H H H H H H H H H -0.406925 -0.238537 -0.289308 -0.472024 -0.661937 0.454679 -0.618734 0.475308 -0.340418 -0.412911 -0.442375 -0.340663 0.213228 0.265778 0.242535 0.243743 0.256278 0.233275 0.213001 0.308525 0.289618 0.375601 0.347515 0.304749 0.00000 8.84280537e-01 1.03425982e+00 4.91098028e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2476 2.6288 1.2482 3.6770 -61.0719 -82.1994 -80.5816 20.7389 10.1989 -0.0103 13.5457 -7.5818 -5.9640 20.7389 10.1989 -0.0103 120.3402 -3.9127 14.3891 12.4509 12.5357 50.7649 -14.3943 -12.8689 6.6185 23.7019 -3425.9090 -516.9071 -269.3587 405.7971 106.6927 137.1794 -33.5413 -40.1493 -55.3335 -891.7970 -724.4387 -126.0680 -77.1734 27.0966 66.8145 0 -683.3307406 7.631E-9 1.621E-5 10.0709227,-5.6368544,-4.4340684,15.4188563,7.5826636,-0.0076608 C01 [X(C9H10N2O3)] 0.8842805 1.0342598 0.491098 @ -0.000004175 -0.000009637 0.000009887 -0.000003066 0.000007042 0.000001341 0.000002836 -0.000005044 0.000009485 0.000010423 -0.000001112 0.000002132 0.000018303 -0.000001113 0.000002118 0.000056898 -0.000038040 0.000002648 -0.000063703 -0.000000502 0.000037026 -0.000015335 -0.000007739 -0.000003121 -0.000012143 0.000020336 -0.000010260 -0.000013607 0.000016343 0.000009547 -0.000005075 0.000004577 -0.000003154 -0.000005675 0.000002373 -0.000008498 0.000049091 0.000004975 -0.000042889 -0.000017898 0.000020666 0.000001404 0.000001507 0.000007754 -0.000007380 0.000008435 -0.000011290 -0.000006303 0.000001708 -0.000013121 0.000000684 -0.000000974 -0.000000345 0.000009327 -0.000002087 -0.000006143 -0.000001994 0.000002111 0.000003292 0.000012345 0.000004664 -0.000002307 -0.000010947 0.000000334 0.000009287 -0.000002813 -0.000000542 -0.000002362 0.000002362 -0.000012031 0.000002112 -0.000002945 184.10789999999997 AuxInfo=1/0/N:9,10,11,12,7,6,8,13,14,5,4,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1,14.1/rA:24OO1O1NNC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s4;s6;s6;s8s9;s8s10;s1s2s7;s3s4s5;s7;s7;s9;s10;s11;s12;s4;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000155195 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.10789999999997 0 1 AuxInfo=1/0/N:9,10,11,12,7,6,8,13,14,5,4,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1,14.1/rA:24OO1O1NNC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s4;s6;s6;s8s9;s8s10;s1s2s7;s3s4s5;s7;s7;s9;s10;s11;s12;s4;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9299.inp" -scrdir="/scratch/" chk=000155195-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 000155195 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 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 (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| 0.000083 0.000029 0.043674 0.014648 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.388802e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 818.7077373270 160 376 160 51 51 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 0 184.10789999999997 AuxInfo=1/0/N:9,10,11,12,7,6,8,13,14,5,4,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1,14.1/rA:24OO1O1NNC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s4;s6;s6;s8s9;s8s10;s1s2s7;s3s4s5;s7;s7;s9;s10;s11;s12;s4;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322402 0.000000 7.954585 8.235947 0.000000 7.174981 6.816045 2.366931 0.000000 9.337743 9.114399 2.325667 2.345774 0.000000 3.360365 3.205442 5.362023 4.273989 6.554038 0.000000 2.416923 2.478020 6.784552 5.804006 8.079359 1.530178 0.000000 5.832439 5.529904 2.997779 1.421982 3.718255 2.853709 4.383867 0.000000 4.243217 3.311868 5.393583 3.730014 6.074928 1.418029 2.563550 2.458165 0.000000 3.998368 4.440753 4.274338 3.771267 5.836489 1.414879 2.562748 2.443369 2.432448 0.000000 5.404310 4.579164 4.399047 2.429200 4.748047 2.453590 3.858191 1.422660 1.406577 2.805732 0.000000 5.223884 5.468287 2.913991 2.503081 4.440035 2.469966 3.870969 1.419745 2.833013 1.411124 2.451929 0.000000 1.402128 1.250919 7.624197 6.508458 8.788237 2.517384 1.521310 5.137960 3.151381 3.576050 4.451401 4.775491 0.000000 8.065802 7.995251 1.266025 1.404973 1.397082 5.288507 6.797523 2.538270 4.986375 4.473175 3.775282 3.066543 7.561623 0.000000 2.440516 3.314046 6.900461 6.284605 8.455366 2.174907 1.100768 4.876045 3.466109 2.651366 4.626009 4.059786 2.151022 7.109727 0.000000 3.221017 2.704776 7.404245 6.261000 8.560611 2.174317 1.105228 4.875210 2.826113 3.320488 4.166943 4.531098 2.126329 7.329556 1.793231 0.000000 4.325064 2.816665 6.429474 4.598035 6.913940 2.179700 2.767413 3.447958 1.095857 3.428816 2.169535 3.928782 3.042521 5.925469 3.826438 2.738711 0.000000 3.889536 4.853562 4.697174 4.660076 6.540169 2.174762 2.763231 3.431068 3.428375 1.096564 3.902269 2.163324 3.789433 5.145910 2.393876 3.589605 4.338683 0.000000 6.213680 5.067237 4.911872 2.639908 4.732346 3.444055 4.731764 2.187753 2.169244 3.904010 1.098299 3.448574 5.176504 4.042959 5.592524 4.907723 2.490247 5.000553 0.000000 5.934237 6.443467 2.192055 2.749016 4.159357 3.461330 4.749039 2.173672 3.924276 2.187102 3.438923 1.091290 5.665450 2.771486 4.748309 5.448920 5.020025 2.505280 4.347942 0.000000 7.652370 7.000817 3.245781 1.021859 2.464931 4.760150 6.263463 2.070340 3.929858 4.513687 2.525832 3.376106 6.869521 2.083321 6.875814 6.621983 4.611774 5.485090 2.285892 3.750042 0.000000 0.996330 2.398011 8.610754 7.747301 9.884713 4.145545 3.283531 6.459239 4.830571 4.831576 5.952206 5.963191 1.969691 8.664933 3.423470 3.995540 4.782676 4.788356 6.661588 6.679871 8.156886 0.000000 10.061670 9.988105 2.516632 3.263340 1.016794 7.347941 8.857637 4.565677 6.979977 6.503410 5.690506 5.092291 9.595834 2.060197 9.148925 9.375578 7.860019 7.096485 5.733907 4.621386 3.477682 10.621722 0.000000 9.664250 9.204885 3.261543 2.580908 1.017684 6.845119 8.373223 4.000614 6.164121 6.314873 4.773277 4.970986 9.012708 2.146581 8.863069 8.784020 6.882814 7.125168 4.522215 4.877277 2.271567 10.162247 1.752649 0.000000 C9H10N2O3 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 0 184.10789999999997 AuxInfo=1/0/N:9,10,11,12,7,6,8,13,14,5,4,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1,14.1/rA:24OO1O1NNC3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s4;s6;s6;s8s9;s8s10;s1s2s7;s3s4s5;s7;s7;s9;s10;s11;s12;s4;s1;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.0605492 0.2642108 0.2478465 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= 5460 NPrTT= 28290 LenC2= 4858 LenP2D= 16569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.28D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 154 154 154 154 154 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -682.984480376073 -682.798627692363 0.185852683710 -683.199741266217 -0.401113573854 -683.267987423927 -0.068246157709 -683.318202534841 -0.050215110914 -683.329362050472 -0.011159515631 -683.330655173303 -0.001293122831 -683.330761493253 -0.000106319950 -683.330772640745 -0.000011147493 -683.330749546997 0.000023093748 -683.330748707903 0.000000839093 -683.330749779852 -0.000001071949 -683.330749774639 0.000000005213 -683.330749797099 -0.000000022461 -683.330749798175 -0.000000001075 -683.330749798217 -0.000000000042 -683.330749798229 -0.000000000012 -683.330749798224 0.000000000005 -683.330749798 18 6.801540322560e+02 -3.235172759402e+03 1.052980240021e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 939524096 MDV= 856472875 LenX= 856472875 LenY= 856446834 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= 12880 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047429. 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= 12880 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= 7.41D-15 1.33D-09 XBig12= 3.43D+02 1.09D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.41D-15 1.33D-09 XBig12= 1.02D+02 2.33D+00. 72 vectors produced by pass 2 Test12= 7.41D-15 1.33D-09 XBig12= 4.56D-01 7.49D-02. 72 vectors produced by pass 3 Test12= 7.41D-15 1.33D-09 XBig12= 3.72D-04 2.64D-03. 56 vectors produced by pass 4 Test12= 7.41D-15 1.33D-09 XBig12= 5.43D-08 2.26D-05. 7 vectors produced by pass 5 Test12= 7.41D-15 1.33D-09 XBig12= 2.98D-12 1.59D-07. 2 vectors produced by pass 6 Test12= 7.41D-15 1.33D-09 XBig12= 9.10D-16 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 353 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.741 2.596 120.614 8.392 2.129 65.753 297.185 -0.197 279.689 22.669 6.972 99.729 (Enter /mnt/data/applications/G09/g09/l716.exe) PT918.600S 2017-08-31T22:33:41.000+02:00 -18.81287 -18.76810 -18.73359 -14.04504 -14.02655 -10.04040 -10.03862 -9.95739 -9.92108 -9.91829 -9.91098 -9.90689 -9.90562 -9.89785 -1.01785 -0.96415 -0.93769 -0.87024 -0.82946 -0.77708 -0.71857 -0.67803 -0.65839 -0.59200 -0.56767 -0.55159 -0.52831 -0.51115 -0.49677 -0.46107 -0.44431 -0.43326 -0.41573 -0.40574 -0.39498 -0.39444 -0.37582 -0.37355 -0.35744 -0.35192 -0.33982 -0.33005 -0.31888 -0.30293 -0.27744 -0.27234 -0.23544 -0.23297 -0.22617 -0.21620 -0.19133 -0.05726 -0.03877 -0.03413 0.01428 0.02423 0.03767 0.07058 0.09152 0.09742 0.10512 0.11259 0.12393 0.14146 0.15129 0.16142 0.16148 0.16638 0.16978 0.18818 0.20811 0.21494 0.23266 0.24340 0.25894 0.26353 0.27949 0.28629 0.30238 0.30901 0.31723 0.31852 0.33135 0.33544 0.34115 0.35152 0.36285 0.36681 0.37960 0.39534 0.40249 0.41450 0.41821 0.42227 0.43609 0.44191 0.45168 0.46258 0.48210 0.48918 0.49663 0.50713 0.51707 0.53776 0.56485 0.57665 0.59329 0.61816 0.62959 0.63424 0.64819 0.67817 0.69238 0.71204 0.77442 0.77715 0.79038 0.79599 0.79844 0.80246 0.82117 0.84529 0.87685 0.89375 0.91783 0.93495 0.94213 0.94560 0.96452 0.98248 1.03525 1.04656 1.06516 1.07847 1.12099 1.13532 1.19400 1.25141 1.31174 1.31852 1.35733 1.42549 1.47329 1.58435 1.65708 1.69320 22.27141 22.38001 22.42427 22.55035 22.57843 22.62026 22.65734 22.71330 22.78384 31.43537 31.49553 41.44432 41.51540 41.54457 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 O O N N C C C C C C C C C H H H H H H H H H H -0.406935 -0.238528 -0.289274 -0.471970 -0.661922 0.454417 -0.618778 0.475307 -0.340183 -0.412928 -0.442429 -0.340592 0.213245 0.265720 0.242577 0.243787 0.256194 0.233305 0.213013 0.308518 0.289614 0.375598 0.347503 0.304744 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 O O O N N C C C C C C C C C -0.031338 -0.238528 -0.289274 -0.182356 -0.009675 0.454417 -0.132414 0.475307 -0.083989 -0.179623 -0.229417 -0.032074 0.213245 0.265720 0.00000 8.45984478e-01 1.16640213e+00 1.29613140e-01 1.88741176e+02 2.59616903e+00 1.20613653e+02 8.39245890e+00 2.12862659e+00 6.57529934e+01 -7.8290 -0.0006 -0.0005 0.0003 3.5057 8.8147 24.6633 34.6676 47.7843 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 24.2446 34.6343 47.7677 60.0739 94.1190 145.0147 169.1877 270.5892 280.1972 321.4018 355.7676 365.9628 403.7121 409.3749 489.6512 494.7142 520.9675 541.7496 589.5983 600.0733 632.8010 653.2683 700.4065 711.1690 727.2915 799.6200 820.8448 838.9198 844.2997 877.3331 929.8885 952.0346 973.5755 985.6802 1009.4833 1041.1710 1057.9660 1125.8086 1180.7115 1194.9674 1206.7258 1266.2221 1272.0726 1287.0355 1313.6923 1334.8179 1388.4080 1415.4036 1455.4884 1499.6737 1516.4181 1589.6083 1611.6648 1627.6382 1660.2330 1660.9999 3019.0021 3102.7305 3106.6028 3131.6469 3147.4873 3192.0536 3505.6711 3529.0788 3543.2623 3697.8133 5.9548 7.9529 4.5361 5.0330 5.7099 5.2247 4.1497 2.7869 1.8652 4.0649 4.7739 4.8015 2.2530 2.9466 2.8187 1.2540 2.4719 3.4146 1.2167 2.6793 4.4201 2.0759 3.5943 9.5060 4.0693 3.5065 1.9291 2.6709 2.4955 2.3335 1.9458 1.4119 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