Gaussian 09 GINC-KIMIK2063 CBGUSER 000078570 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.10909999999996 0 1 AuxInfo=1/0/N:11,12,9,10,6,8,5,7,4,2,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,11.2/rA:22ONN2C3C3CC3CC3C3C3C3HHHHHHHHHH/rB:;;s2s3;s2;s4;s3s5;s1s6;s5;s7;s9;s10s11;s6;s6;s2;s8;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30881.inp" -scrdir="/scratch/" chk=000078570.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078570 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 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 (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 1 1 2 2 2 3 3 4 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 8 22 4 5 15 4 7 6 7 9 8 13 14 10 16 17 11 18 12 19 12 20 21 1.4222 0.9724 1.3671 1.3714 1.0115 1.3143 1.3759 1.4748 1.3922 1.3953 1.5399 1.0963 1.0971 1.4051 1.0947 1.0945 1.3987 1.0841 1.4004 1.0852 1.3967 1.0873 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 5 4 2 2 3 2 2 7 4 4 4 8 8 13 3 3 5 1 1 1 6 6 16 5 5 11 7 7 12 9 9 12 10 10 11 1 2 2 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 22 5 15 15 7 3 6 6 7 9 9 8 13 14 13 14 14 5 10 10 6 16 17 16 17 17 11 18 18 12 19 19 12 20 20 11 21 21 107.4759 107.7818 126.271 125.9471 105.0449 111.9555 121.2951 126.7494 104.3854 132.2906 123.324 113.2501 110.45 108.1751 109.0973 108.7676 106.8869 110.8324 130.0036 119.164 110.4001 107.961 108.5823 110.8856 110.5503 108.377 116.7444 121.8625 121.3931 118.4941 121.0513 120.4546 121.2526 119.3226 119.4248 121.0209 119.4237 119.5554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 5 5 15 15 4 4 15 15 7 7 4 4 2 2 2 3 3 3 2 2 9 9 2 2 7 7 4 4 4 13 13 13 14 14 14 3 3 5 5 5 5 18 18 7 7 19 19 9 9 20 20 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 4 4 4 4 5 5 5 5 4 4 7 7 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 6 16 17 3 6 3 6 7 9 7 9 2 6 5 10 8 13 14 8 13 14 3 10 3 10 11 18 11 18 1 16 17 1 16 17 1 16 17 12 19 12 19 12 20 12 20 11 21 11 21 10 21 10 21 58.964 -179.6769 -62.3782 0.0153 179.9927 179.931 -0.0915 -0.0156 179.9867 -179.9317 0.0706 -0.0077 -179.9837 -0.0026 -179.9957 90.0275 -32.6732 -149.3349 -89.9987 147.3007 30.6389 0.0115 -179.9946 -179.9906 0.0033 -179.9934 -0.0019 0.0092 -179.9992 59.5992 -60.0078 179.7657 -176.9534 63.4396 -56.7869 -60.7019 179.691 59.4646 179.9859 -0.0086 -0.0067 179.9989 -0.0187 -179.9986 179.9897 0.0097 -0.0028 -179.996 179.9918 -0.0015 0.016 -179.9907 179.9959 -0.0108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 132 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 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22018 LenC2= 4027 LenP2D= 14248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.58D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00491 0.00970 0.01580 0.02041 0.02063 0.02080 0.02104 0.02109 0.02119 0.02121 0.02135 0.02297 0.02430 0.03662 0.04567 0.05485 0.05879 0.06364 0.09009 0.11625 0.12846 0.14428 0.15783 0.16000 0.16001 0.16029 0.16053 0.19398 0.21384 0.22007 0.22640 0.24002 0.24423 0.24797 0.27069 0.30150 0.33835 0.34028 0.34262 0.34387 0.34946 0.35142 0.35191 0.35383 0.35540 0.39497 0.41703 0.43613 0.44443 0.45405 0.45648 0.45773 0.45917 0.46532 0.48774 0.51439 0.53525 0.58265 0.63299 RFO step: Lambda=-1.85928191D-07. 1 2 0.00084838 0.00000064 0.00000082 0.00000070 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.75111 1.90627 2.64442 2.65748 1.92463 2.54956 2.67120 2.84291 2.71445 2.66299 2.93707 2.09444 2.09462 2.66887 2.10226 2.08511 2.66843 2.06927 2.66526 2.06741 2.69414 2.07009 2.06974 1.84129 1.88635 2.19021 2.20662 1.85018 1.94518 2.16695 2.17091 1.82808 2.31837 2.13673 1.93448 1.92845 1.91003 1.92188 1.89158 1.87608 1.91498 2.27247 2.09574 1.95148 1.94500 1.85539 1.90365 1.91120 1.89576 2.03641 2.13475 2.11202 2.05667 2.10285 2.12367 2.12123 2.08116 2.08080 2.11959 2.08553 2.07807 -0.95430 1.18132 -3.03919 0.00161 3.12540 3.13766 -0.02173 0.00029 3.13830 -3.13569 0.00231 -0.00281 -3.12655 0.00297 -3.13963 2.71586 0.58046 -1.48206 -0.44581 -2.58122 1.63946 -0.00200 3.14048 -3.14048 0.00200 -3.13954 0.00309 -0.00206 3.14057 1.03418 -1.12491 3.08588 -3.10977 1.01432 -1.05808 -1.06212 3.06197 0.98957 -3.14110 0.00060 -0.00060 3.14110 0.00083 -3.14030 3.14140 0.00027 -0.00059 3.14085 3.14089 -0.00086 0.00048 -3.14096 -3.14157 0.00018 -0.00004 0.00005 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00006 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00013 0.00002 0.00010 0.00006 -0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00006 0.00003 0.00006 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00002 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00005 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00002 0.00000 -0.00003 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00011 -0.00004 -0.00005 0.00001 0.00002 -0.00008 -0.00004 -0.00002 0.00000 0.00008 0.00002 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00027 -0.00003 0.00004 -0.00002 -0.00007 0.00006 -0.00013 0.00008 -0.00001 -0.00003 0.00004 -0.00008 -0.00023 0.00015 0.00008 0.00009 0.00000 0.00006 -0.00003 -0.00003 -0.00001 0.00013 0.00002 -0.00007 0.00000 -0.00008 -0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00104 -0.00104 -0.00105 -0.00025 -0.00015 -0.00012 -0.00002 0.00023 0.00015 0.00010 0.00002 0.00015 0.00005 0.00000 -0.00007 -0.00029 -0.00018 -0.00013 -0.00017 -0.00006 -0.00001 -0.00015 -0.00008 -0.00007 0.00000 0.00007 0.00007 -0.00002 -0.00003 0.00079 0.00068 0.00081 0.00051 0.00039 0.00053 0.00060 0.00049 0.00062 0.00012 0.00003 0.00003 -0.00006 0.00003 0.00001 0.00004 0.00002 -0.00003 -0.00002 0.00006 0.00006 0.00000 -0.00001 0.00001 0.00001 -0.00020 0.00002 0.00001 0.00004 -0.00001 0.00003 0.00001 -0.00003 -0.00007 0.00001 0.00008 0.00002 -0.00005 0.00002 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00017 0.00004 0.00000 -0.00005 0.00003 -0.00007 0.00001 0.00006 -0.00002 -0.00004 0.00006 -0.00054 0.00004 0.00079 0.00022 -0.00046 -0.00003 0.00001 0.00002 -0.00003 -0.00022 0.00023 0.00025 -0.00035 0.00006 0.00005 -0.00002 0.00000 0.00002 -0.00001 0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00003 -0.00004 0.00001 -0.00028 -0.00072 -0.00039 0.00031 0.00021 -0.00145 -0.00155 -0.00015 0.00098 0.00163 0.00276 -0.00033 -0.00023 0.00023 -0.00035 -0.00121 -0.00115 -0.00161 -0.00132 -0.00126 -0.00172 -0.00004 0.00046 -0.00103 -0.00052 -0.00062 -0.00084 0.00067 0.00045 -0.00025 -0.00014 -0.00003 -0.00042 -0.00031 -0.00020 -0.00060 -0.00049 -0.00038 0.00068 0.00045 0.00006 -0.00017 -0.00040 -0.00023 -0.00018 -0.00002 0.00021 0.00007 0.00045 0.00030 -0.00004 0.00010 -0.00020 -0.00006 -0.00017 0.00012 -0.00002 -0.00001 0.00000 0.00005 -0.00006 -0.00008 -0.00009 0.00001 0.00015 0.00004 -0.00004 0.00002 0.00006 -0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00044 0.00001 0.00005 -0.00007 -0.00004 -0.00002 -0.00013 0.00014 -0.00003 -0.00007 0.00010 -0.00062 -0.00019 0.00093 0.00030 -0.00037 -0.00004 0.00007 -0.00002 -0.00006 -0.00023 0.00036 0.00027 -0.00042 0.00007 -0.00003 -0.00004 0.00001 0.00004 -0.00001 0.00006 -0.00004 -0.00003 0.00001 0.00003 0.00005 -0.00007 0.00002 -0.00132 -0.00176 -0.00144 0.00006 0.00006 -0.00157 -0.00157 0.00008 0.00113 0.00174 0.00278 -0.00018 -0.00018 0.00023 -0.00042 -0.00150 -0.00132 -0.00174 -0.00150 -0.00132 -0.00174 -0.00019 0.00038 -0.00110 -0.00052 -0.00055 -0.00078 0.00065 0.00042 0.00055 0.00054 0.00078 0.00009 0.00008 0.00033 0.00000 -0.00001 0.00024 0.00080 0.00048 0.00009 -0.00023 -0.00037 -0.00022 -0.00014 0.00000 0.00019 0.00004 0.00051 0.00036 -0.00004 0.00010 -0.00019 -0.00005 2.75094 1.90639 2.64439 2.65747 1.92463 2.54960 2.67114 2.84283 2.71436 2.66300 2.93723 2.09448 2.09457 2.66889 2.10232 2.08507 2.66843 2.06926 2.66527 2.06740 2.69414 2.07009 2.06974 1.84173 1.88636 2.19026 2.20654 1.85014 1.94517 2.16682 2.17105 1.82805 2.31830 2.13683 1.93387 1.92826 1.91096 1.92218 1.89121 1.87604 1.91505 2.27245 2.09568 1.95125 1.94537 1.85566 1.90323 1.91126 1.89574 2.03637 2.13476 2.11206 2.05666 2.10290 2.12362 2.12119 2.08117 2.08082 2.11964 2.08546 2.07809 -0.95562 1.17956 -3.04063 0.00167 3.12546 3.13609 -0.02330 0.00037 3.13942 -3.13396 0.00509 -0.00298 -3.12672 0.00320 -3.14005 2.71437 0.57913 -1.48380 -0.44730 -2.58254 1.63772 -0.00219 3.14086 -3.14157 0.00148 -3.14009 0.00231 -0.00141 3.14099 1.03472 -1.12437 3.08665 -3.10968 1.01441 -1.05775 -1.06212 3.06197 0.98981 -3.14031 0.00108 -0.00052 3.14087 0.00047 -3.14053 3.14126 0.00027 -0.00040 3.14089 3.14140 -0.00049 0.00044 -3.14086 3.14143 0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000024 0.003834 0.000848 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.269961e-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 1 1 2 2 2 3 3 4 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 8 22 4 5 15 4 7 6 7 9 8 13 14 10 16 17 11 18 12 19 12 20 21 1.4558 1.0088 1.3994 1.4063 1.0185 1.3492 1.4135 1.5044 1.4364 1.4092 1.5542 1.1083 1.1084 1.4123 1.1125 1.1034 1.4121 1.095 1.4104 1.094 1.4257 1.0954 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 8 4 4 5 4 2 2 3 2 2 7 4 4 4 8 8 13 3 3 5 1 1 1 6 6 16 5 5 11 7 7 12 9 9 12 10 10 11 1 2 2 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 22 5 15 15 7 3 6 6 7 9 9 8 13 14 13 14 14 5 10 10 6 16 17 16 17 17 11 18 18 12 19 19 12 20 20 11 21 21 105.4979 108.0798 125.4897 126.4297 106.0077 111.4507 124.1568 124.384 104.7413 132.8329 122.4255 110.8378 110.4922 109.4365 110.1154 108.3793 107.4915 109.7203 130.2027 120.077 111.8113 111.4405 106.3063 109.0712 109.5035 108.6193 116.6777 122.3124 121.0098 117.8385 120.4842 121.6773 121.5375 119.2417 119.2209 121.4436 119.4918 119.0646 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 22 5 5 15 15 4 4 15 15 7 7 4 4 2 2 2 3 3 3 2 2 9 9 2 2 7 7 4 4 4 13 13 13 14 14 14 3 3 5 5 5 5 18 18 7 7 19 19 9 9 20 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 8 8 8 4 4 4 4 5 5 5 5 4 4 7 7 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 6 16 17 3 6 3 6 7 9 7 9 2 6 5 10 8 13 14 8 13 14 3 10 3 10 11 18 11 18 1 16 17 1 16 17 1 16 17 12 19 12 19 12 20 12 20 11 21 11 21 10 21 10 -54.6771 67.6848 -174.133 0.0924 179.0723 179.7749 -1.2452 0.0167 179.8111 -179.662 0.1324 -0.1609 -179.138 0.1701 -179.8874 155.6076 33.2577 -84.9156 -25.5429 -147.8928 93.934 -0.1146 179.9361 -179.936 0.1147 -179.8826 0.1769 -0.1182 179.9413 59.2541 -64.4526 176.8076 -178.1768 58.1165 -60.6233 -60.8553 175.4381 56.6982 -179.972 0.0344 -0.0345 179.9719 0.0478 -179.9261 179.9892 0.0152 -0.0337 179.9575 179.9598 -0.049 0.0274 -179.9638 180.0014 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.10909999999996 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1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13229 0.85953 0.94674 0.88794 1.33573 0.96671 1.16192 0.51481 0.19618 0.39726 1.15909 0.83107 0.83258 0.70856 1.00216 1.01083 1.14407 0.11907 0.18286 0.43798 1.15970 0.83032 0.88528 0.73030 0.94521 1.09827 0.91140 -0.02665 0.21541 0.27671 1.17432 0.81404 0.77635 0.25540 0.92097 0.83870 0.82619 -0.12122 0.10554 0.18514 1.17423 0.81392 0.76321 0.24972 0.86684 0.92431 0.85341 -0.08928 -0.00619 0.18316 1.17418 0.81416 0.72463 0.65478 0.87631 0.93971 0.90361 0.10634 0.28709 0.12883 1.17424 0.81390 0.76461 0.34320 0.89235 0.91898 0.83687 -0.05548 0.09026 0.20709 1.17437 0.81427 0.74651 0.58374 0.93862 0.77254 0.89418 0.17816 0.07099 0.14587 1.17429 0.81414 0.74516 0.52357 0.90356 0.93776 0.80889 0.04555 0.18999 0.24596 1.17436 0.81405 0.75244 0.54617 0.91022 0.94477 0.77190 0.01787 0.20058 0.22308 1.17437 0.81414 0.75491 0.50897 0.92725 0.91642 0.78137 0.11116 -0.01134 0.23997 1.17436 0.81414 0.75347 0.50779 0.92700 0.91789 0.78463 0.10776 0.01388 0.23401 0.51456 0.27597 0.51199 0.23591 0.49523 0.20011 0.52060 0.26216 0.52325 0.26960 0.51992 0.24649 0.51782 0.23288 0.51994 0.25213 0.51981 0.25018 0.49724 0.16074 1.4179 -3.9052 1.2143 4.3284 -58.4883 -61.7579 -76.6459 -4.4814 7.8720 2.7418 7.1424 3.8728 -11.0152 -4.4814 7.8720 2.7418 2.4099 -8.1283 5.7721 -3.3998 3.0090 17.6751 -6.3044 -5.0649 -0.5313 4.8584 -2166.6792 -400.7797 -209.6590 17.9613 105.8846 7.8730 2.6781 1.8358 0.1326 -422.7032 -488.4287 -121.4336 37.5118 5.1311 -10.8755 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.10909999999996 AuxInfo=1/0/N:11,12,9,10,6,8,5,7,4,2,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,11.2/rA:22ONN2C3C3CC3CC3C3C3C3HHHHHHHHHH/rB:;;s2s3;s2;s4;s3s5;s1s6;s5;s7;s9;s10s11;s6;s6;s2;s8;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.360876 0.000000 2.738605 2.271419 0.000000 2.962952 1.399365 1.349168 0.000000 4.960600 1.406276 2.330595 2.270962 0.000000 2.493285 2.566208 2.525066 1.504401 3.721527 0.000000 4.131206 2.251430 1.413540 2.206848 1.436425 3.669017 0.000000 1.455825 3.820620 2.894661 2.518403 4.727720 1.554231 4.259276 0.000000 6.352807 2.580315 3.670778 3.663229 1.409193 5.073718 2.493973 6.124645 0.000000 5.031277 3.595506 2.563193 3.594181 2.468057 5.013559 1.412303 5.406150 2.900017 0.000000 6.940145 3.775378 4.207761 4.598632 2.401371 6.088044 2.813821 6.941686 1.412074 2.473791 0.000000 6.385338 4.164036 3.783433 4.572132 2.790819 6.063739 2.417475 6.642087 2.476388 1.410396 1.425676 0.000000 3.442957 2.753242 3.364724 2.158484 4.073553 1.108332 4.322836 2.197471 5.307225 5.709508 6.461205 6.627905 0.000000 2.743125 3.047761 3.071821 2.145134 4.192488 1.108424 4.171901 2.174999 5.496581 5.482678 6.519947 6.514368 1.787593 0.000000 5.032668 1.018472 3.243076 2.156465 2.171623 2.865694 3.244382 4.282165 2.976840 4.543609 4.329150 4.953534 2.693335 3.242694 0.000000 2.130969 3.970560 3.052219 2.797113 4.766542 2.187034 4.286093 1.112470 6.105427 5.356924 6.870049 6.556191 2.513472 3.091455 4.449528 0.000000 2.058868 4.691226 3.966057 3.466899 5.721453 2.185913 5.333539 1.103394 7.110161 6.494817 7.991066 7.729452 2.531860 2.479785 4.997157 1.799692 0.000000 7.107219 2.952488 4.528568 4.248593 2.198757 5.517647 3.494911 6.717372 1.095010 3.994992 2.187737 3.470859 5.565446 5.894919 2.974317 6.707721 7.630296 0.000000 4.895251 4.431611 2.882982 4.131393 3.463919 5.406710 2.181546 5.515545 3.994034 1.094024 3.472250 2.192413 6.212234 5.858796 5.425162 5.457273 6.582909 5.089015 0.000000 8.035305 4.716212 5.302477 5.644514 3.400312 7.118506 3.908973 8.015755 2.169148 3.454295 1.095444 2.181140 7.429816 7.531107 5.139406 7.923260 9.057764 2.511384 4.364362 0.000000 7.186949 5.257649 4.710985 5.607415 3.885782 7.082945 3.414252 7.559777 3.455358 2.170198 2.179280 1.095258 7.683063 7.523452 6.045908 7.444688 8.652663 4.358870 2.524198 2.492518 0.000000 1.008752 3.839971 1.891395 2.498550 4.203235 2.590014 3.222534 1.980359 5.558039 4.037700 6.032808 5.406100 3.609957 2.951041 4.652113 2.407955 2.873400 6.391691 3.890218 7.126589 6.185772 0.000000 2.5019116 0.5524770 0.4592906 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22018 LenC2= 4024 LenP2D= 14217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.83D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 137 137 137 137 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -532.762231568403 -532.785494397696 -0.023262829293 -532.935329286085 -0.149834888389 -532.959571172230 -0.024241886145 -532.977679940075 -0.018108767844 -532.979607562050 -0.001927621975 -532.979662969596 -0.000055407546 -532.979679434756 -0.000016465160 -532.979680359653 -0.000000924897 -532.979637665467 0.000042694186 -532.979637796652 -0.000000131185 -532.979637785161 0.000000011491 -532.979637815595 -0.000000030434 -532.979637818527 -0.000000002932 -532.979637818575 -0.000000000048 -532.979637818573 0.000000000002 -532.979637819 16 5.313299736420e+02 -2.571535761038e+03 8.428106542084e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.57842618e-01 -1.53641540e+00 4.77736122e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.004696620 0.010804421 -0.024686921 0.003232845 -0.032361799 -0.005943272 0.012882701 0.033203546 0.011016434 0.025920901 -0.005076025 0.006296751 -0.017016158 -0.023783534 -0.008782107 0.010671277 -0.001940924 0.004554161 -0.024594463 0.031963500 0.000133789 0.000781714 -0.009740644 0.006512160 -0.002701008 -0.005860054 -0.001492482 -0.002398959 0.007323634 0.001072954 -0.007208045 -0.016519969 -0.004418150 0.000148116 0.016883629 0.003248243 0.001238651 -0.007266560 0.003069203 0.001998549 0.003846727 0.003697566 0.002180295 -0.005421844 -0.000422313 -0.002399553 -0.001081131 -0.005574204 0.009536651 -0.008979030 0.005574656 -0.001407151 -0.007448018 -0.001779989 0.002376669 0.005953096 0.001448658 -0.005034273 -0.002529565 -0.001543398 -0.004533093 0.003391766 -0.000364877 0.001020953 0.014638777 0.008383138 0.033203546 0.011264681 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -533.002826432354 -533.002888801132 -0.000062368778 -533.002888366536 0.000000434596 -533.002889440753 -0.000001074216 -533.002881878352 0.000007562401 -533.002881783527 0.000000094826 -533.002882018307 -0.000000234780 -533.002882052742 -0.000000034435 -533.002882058417 -0.000000005675 -533.002882058565 -0.000000000148 -533.002882058580 -0.000000000015 -533.002882058573 0.000000000008 -533.002882059 12 5.304299841700e+02 -2.556422985397e+03 8.356632830211e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.721076 -14.066215 -14.002684 -9.985508 -9.955807 -9.937725 -9.937356 -9.921470 -9.921345 -9.914082 -9.911839 -9.909941 -0.949426 -0.895846 -0.817974 -0.778663 -0.717542 -0.683242 -0.662062 -0.587657 -0.579049 -0.554816 -0.537297 -0.496929 -0.469057 -0.440364 -0.426986 -0.407641 -0.404726 -0.397880 -0.385826 -0.379573 -0.348339 -0.336463 -0.329981 -0.322743 -0.306066 -0.282793 -0.272672 -0.224336 -0.216244 -0.211686 -0.190497 -0.059551 -0.025930 -0.003948 0.037868 0.081538 0.093879 0.100613 0.106467 0.114371 0.123283 0.128775 0.143237 0.152902 0.156178 0.170843 0.174913 0.189935 0.193721 0.202150 0.215075 0.222541 0.240948 0.258058 0.265386 0.272352 0.279741 0.303934 0.310259 0.320800 0.325552 0.337576 0.345379 0.351648 0.365398 0.369405 0.373391 0.382242 0.386665 0.393401 0.399937 0.404361 0.416592 0.430071 0.448801 0.474697 0.481189 0.488509 0.499978 0.570452 0.582138 0.592865 0.606411 0.616682 0.627841 0.642036 0.642783 0.665397 0.694599 0.786163 0.794349 0.817661 0.842252 0.890958 0.902846 0.914374 0.925352 0.934633 0.952430 0.979492 0.989747 1.047551 1.063949 1.082375 1.123254 1.129005 1.138601 1.160950 1.185841 1.198056 1.267930 1.343029 1.421664 1.447250 1.521119 1.674043 22.312396 22.450605 22.524216 22.551285 22.567676 22.630066 22.633022 22.663416 22.763789 31.472421 31.570696 41.532393 29.118546 22.044360 22.046043 15.955870 15.954016 15.953203 15.960505 15.955502 15.956078 15.956613 15.954925 15.956525 1.792225 2.479114 2.089906 1.548462 1.562681 1.665600 1.709291 1.540372 1.629552 1.584578 1.640831 1.271128 1.533343 1.136035 1.359882 1.379882 1.315252 1.280772 1.489417 1.355990 1.220877 1.405758 1.458959 1.427131 1.148837 1.407574 1.886880 2.143109 1.335491 1.399605 2.204272 1.543394 1.587087 1.804331 1.343566 1.289619 1.730444 1.395568 1.723693 1.203891 1.454706 1.228454 1.307789 1.384901 0.981979 1.499650 1.601741 1.773563 1.557611 1.253768 1.577152 1.761968 1.409591 1.289730 1.285320 1.490157 1.349359 1.458364 1.795199 1.508579 1.369739 1.378545 2.141322 2.064194 1.967394 1.966937 1.625640 1.881111 1.883903 1.655383 1.695003 1.976261 2.347560 2.349773 2.051482 2.138125 1.561203 1.751696 2.884216 1.927480 1.961695 2.134441 2.423018 2.515646 2.425607 2.005305 2.344034 2.826481 2.933339 2.542485 2.759291 2.945464 2.715659 2.912443 2.937595 2.937923 2.847618 2.750246 2.730458 2.943630 2.764954 2.834949 2.651541 2.695460 2.698186 2.687409 2.624667 2.622588 2.568118 3.119947 2.718913 2.747776 3.738351 2.881219 4.267601 4.859030 57.408591 57.413058 57.407650 57.400175 57.405128 57.393787 57.382822 57.395179 57.381616 80.071752 80.070495 105.851151 5.304299841700D+02 PT2329.400S 2017-06-13T09:26:16.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N N C C C C C C C C C H H H H H H H H H H -0.399113 -0.428274 -0.025961 0.224557 0.266672 -0.609629 0.013984 -0.319237 -0.388860 -0.355442 -0.217221 -0.234957 0.209470 0.252102 0.304659 0.217247 0.207151 0.233592 0.249296 0.227929 0.230015 0.342020 0.00000 -9.93773 -9.93736 -9.92147 -9.92134 -9.91408 -9.91184 -9.90994 -0.94943 -0.89585 -0.81797 -0.77866 -0.71754 -0.68324 -0.66206 -0.58766 -0.57905 -0.55482 -0.53730 -0.49693 -0.46906 -0.44036 -0.42699 -0.40764 -0.40473 -0.39788 -0.38583 -0.37957 -0.34834 -0.33646 -0.32998 -0.32274 -0.30607 -0.28279 -0.27267 -0.22434 -0.21624 -0.21169 -0.19050 -0.05955 -0.02593 -0.00395 0.03787 0.08154 0.09388 0.10061 0.10647 0.11437 0.12328 0.12877 0.14324 0.15290 0.15618 0.17084 0.17491 0.18994 0.19372 0.20215 0.21508 0.22254 0.24095 0.25806 0.26539 0.27235 0.27974 0.30393 0.31026 0.32080 0.32555 0.33758 0.34538 0.35165 0.36540 0.36941 0.37339 0.38224 0.38667 0.39340 0.39994 0.40436 0.41659 0.43007 0.44880 0.47470 0.48119 0.48851 0.49998 0.57045 0.58214 0.59287 0.60641 0.61668 0.62784 0.64204 0.64278 0.66540 0.69460 0.78616 0.79435 0.81766 0.84225 0.89096 0.90285 0.91437 0.92535 0.93463 0.95243 0.97949 0.98975 1.04755 1.06395 1.08238 1.12325 1.12900 1.13860 1.16095 1.18584 1.19806 1.26793 1.34303 1.42166 1.44725 1.52112 1.67404 22.31240 22.45061 22.52422 22.55129 22.56768 22.63007 22.63302 22.66342 22.76379 31.47242 31.57070 41.53239 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 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 -18.72108 -14.06621 -14.00268 -9.98551 -9.95581 -9.93773 -9.93736 -9.92147 -9.92134 -9.91408 -9.91184 -9.90994 -0.94943 -0.89585 -0.81797 -0.77866 -0.71754 -0.68324 -0.66206 -0.58766 -0.57905 -0.55482 -0.53730 -0.49693 -0.46906 -0.44036 -0.42699 -0.40764 -0.40473 -0.39788 -0.38583 -0.37957 -0.34834 -0.33646 -0.32998 -0.32274 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13233 0.85951 0.94370 0.90454 1.10877 1.03438 1.30039 0.32713 0.32503 0.51764 1.15915 0.83108 0.82806 0.74277 0.97660 1.00262 1.14198 0.11260 0.19969 0.45338 1.15972 0.83033 0.87450 0.79186 0.95778 1.05823 0.91681 0.09167 0.19731 0.30929 1.17445 0.81410 0.77809 0.29201 0.90219 0.82434 0.80110 -0.10464 0.05944 0.18888 1.17432 0.81401 0.76059 0.30256 0.87201 0.89112 0.83574 -0.11211 0.00490 0.20262 1.17423 0.81420 0.72415 0.65097 0.84939 0.91441 0.92825 0.09632 0.14813 0.19850 1.17433 0.81397 0.76363 0.36518 0.86105 0.91123 0.83013 -0.01746 0.04326 0.21059 1.17442 0.81428 0.74304 0.60715 0.92836 0.73393 0.91462 0.16777 0.05692 0.17080 1.17433 0.81416 0.74596 0.53642 0.89482 0.93435 0.80076 0.03285 0.17587 0.24982 1.17437 0.81408 0.75203 0.55284 0.91036 0.93751 0.76898 0.01897 0.18645 0.23269 1.17442 0.81417 0.75506 0.52689 0.93078 0.90090 0.76844 0.12400 -0.01878 0.23774 1.17441 0.81418 0.75397 0.52406 0.92142 0.90973 0.77385 0.06890 0.03516 0.24863 0.50866 0.28753 0.50547 0.24324 0.49004 0.19947 0.51331 0.30185 0.51740 0.27297 0.51419 0.25096 0.51262 0.23694 0.51549 0.25813 0.51541 0.25671 0.45973 0.16401 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 O N N C C C C C C C C C H H H H H H H H H H -0.453424 -0.447945 -0.187491 0.270047 0.254247 -0.498560 0.044097 -0.311288 -0.359348 -0.348281 -0.213633 -0.224291 0.203807 0.251293 0.310495 0.184839 0.209632 0.234845 0.250436 0.226380 0.227878 0.376263 0.00000 -8.45506267e-01 -2.05730892e+00 5.02809423e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1491 -5.2292 0.1278 5.6550 -72.1355 -63.6964 -73.5735 -12.9360 -0.1885 -4.0751 -2.3337 6.1054 -3.7717 -12.9360 -0.1885 -4.0751 -76.5018 -18.2259 2.3211 -32.1111 -42.5591 -9.5443 0.2497 0.8456 1.6798 -0.8863 -2409.4658 -487.5369 -130.4358 -200.7183 -71.8949 -84.1483 19.5120 -76.0774 44.1148 -546.9618 -454.3541 -121.3925 -10.7289 -23.3853 -20.1715 0 -533.0028821 5.275E-9 4.546E-5 -1.7350678,4.5392118,-2.8041439,-9.6176083,-0.1401594,-3.0297433 C01 [X(C9H10N2O1)] -0.8455063 -2.0573089 0.0502809 @ -0.000031062 -0.000109598 0.000020400 -0.000014597 -0.000006286 0.000090894 -0.000032989 0.000011468 0.000036822 0.000045197 0.000039893 -0.000117569 0.000012787 0.000019599 -0.000086905 -0.000089383 -0.000081648 0.000099023 0.000045071 -0.000025949 -0.000023819 0.000067673 0.000171421 0.000013656 -0.000010844 0.000000820 0.000065307 0.000004149 0.000013442 -0.000008055 -0.000005190 -0.000001360 -0.000003851 0.000003034 0.000001482 0.000008048 -0.000020384 -0.000005716 0.000012281 0.000082899 0.000009021 -0.000007901 0.000001384 -0.000013805 -0.000058403 -0.000017934 -0.000040525 0.000001542 -0.000007867 -0.000043387 -0.000014562 0.000000174 0.000001252 -0.000005312 -0.000003374 0.000003238 0.000006942 0.000001410 0.000001993 -0.000001851 0.000005555 0.000006817 -0.000002477 -0.000035707 0.000047827 -0.000024209 152.10909999999996 AuxInfo=1/0/N:11,12,9,10,6,8,5,7,4,2,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,11.2/rA:22ONN2C3C3CC3CC3C3C3C3HHHHHHHHHH/rB:;;s2s3;s2;s4;s3s5;s1s6;s5;s7;s9;s10s11;s6;s6;s2;s8;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000078570 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H10N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.10909999999996 0 1 AuxInfo=1/0/N:11,12,9,10,6,8,5,7,4,2,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,11.2/rA:22ONN2C3C3CC3CC3C3C3C3HHHHHHHHHH/rB:;;s2s3;s2;s4;s3s5;s1s6;s5;s7;s9;s10s11;s6;s6;s2;s8;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31770.inp" -scrdir="/scratch/" chk=000078570-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 000078570 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 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 (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| 0.000162 0.000056 0.011192 0.002802 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.615254e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 657.3268566259 140 328 140 43 43 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 22 22 22 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 0 152.10909999999996 AuxInfo=1/0/N:11,12,9,10,6,8,5,7,4,2,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,11.2/rA:22ONN2C3C3CC3CC3C3C3C3HHHHHHHHHH/rB:;;s2s3;s2;s4;s3s5;s1s6;s5;s7;s9;s10s11;s6;s6;s2;s8;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.360875 0.000000 2.738605 2.271419 0.000000 2.962951 1.399366 1.349167 0.000000 4.960600 1.406276 2.330595 2.270963 0.000000 2.493284 2.566209 2.525066 1.504402 3.721528 0.000000 4.131206 2.251429 1.413540 2.206847 1.436425 3.669017 0.000000 1.455825 3.820620 2.894662 2.518402 4.727720 1.554230 4.259276 0.000000 6.352807 2.580314 3.670777 3.663229 1.409192 5.073719 2.493973 6.124645 0.000000 5.031277 3.595506 2.563193 3.594181 2.468058 5.013560 1.412304 5.406151 2.900017 0.000000 6.940145 3.775378 4.207761 4.598632 2.401371 6.088044 2.813821 6.941686 1.412074 2.473791 0.000000 6.385338 4.164035 3.783432 4.572132 2.790819 6.063740 2.417475 6.642087 2.476387 1.410396 1.425676 0.000000 3.442957 2.753242 3.364723 2.158483 4.073553 1.108332 4.322835 2.197471 5.307225 5.709508 6.461204 6.627904 0.000000 2.743125 3.047762 3.071821 2.145134 4.192489 1.108424 4.171901 2.174999 5.496580 5.482678 6.519947 6.514368 1.787594 0.000000 5.032668 1.018472 3.243075 2.156465 2.171623 2.865694 3.244381 4.282165 2.976840 4.543609 4.329150 4.953534 2.693335 3.242694 0.000000 2.130969 3.970560 3.052219 2.797112 4.766542 2.187034 4.286093 1.112469 6.105427 5.356924 6.870049 6.556191 2.513471 3.091455 4.449528 0.000000 2.058868 4.691226 3.966057 3.466899 5.721453 2.185913 5.333539 1.103393 7.110161 6.494817 7.991066 7.729452 2.531860 2.479785 4.997157 1.799691 0.000000 7.107219 2.952488 4.528567 4.248593 2.198757 5.517647 3.494911 6.717372 1.095010 3.994993 2.187737 3.470859 5.565445 5.894919 2.974317 6.707721 7.630296 0.000000 4.895251 4.431611 2.882982 4.131394 3.463920 5.406710 2.181547 5.515546 3.994034 1.094024 3.472251 2.192414 6.212234 5.858796 5.425162 5.457273 6.582909 5.089015 0.000000 8.035305 4.716212 5.302476 5.644514 3.400312 7.118507 3.908973 8.015755 2.169148 3.454295 1.095444 2.181139 7.429816 7.531107 5.139407 7.923259 9.057763 2.511385 4.364362 0.000000 7.186948 5.257648 4.710985 5.607415 3.885782 7.082945 3.414251 7.559776 3.455357 2.170198 2.179280 1.095258 7.683062 7.523452 6.045908 7.444687 8.652662 4.358870 2.524198 2.492517 0.000000 1.008752 3.839971 1.891395 2.498550 4.203235 2.590013 3.222533 1.980359 5.558039 4.037700 6.032808 5.406100 3.609956 2.951041 4.652112 2.407956 2.873400 6.391691 3.890218 7.126589 6.185771 0.000000 C9H10N2O 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 0 152.10909999999996 AuxInfo=1/0/N:11,12,9,10,6,8,5,7,4,2,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,11.2/rA:22ONN2C3C3CC3CC3C3C3C3HHHHHHHHHH/rB:;;s2s3;s2;s4;s3s5;s1s6;s5;s7;s9;s10s11;s6;s6;s2;s8;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.5019120 0.5524770 0.4592906 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22018 LenC2= 4024 LenP2D= 14217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.83D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 137 137 137 137 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -532.801341870701 -532.798232600874 0.003109269828 -532.962579294597 -0.164346693724 -532.983869986484 -0.021290691887 -532.999836093170 -0.015966106686 -533.002786766689 -0.002950673519 -533.002881896858 -0.000095130169 -533.002896060721 -0.000014163862 -533.002897506000 -0.000001445280 -533.002897659044 -0.000000153043 -533.002897766238 -0.000000107194 -533.002897764073 0.000000002164 -533.002897793295 -0.000000029221 -533.002897798009 -0.000000004715 -533.002897798079 -0.000000000069 -533.002897798093 -0.000000000015 -533.002897798077 0.000000000016 -533.002897798 17 5.304298613236e+02 -2.556422778899e+03 8.356631631512e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 939524096 MDV= 890731406 LenX= 890731406 LenY= 890711365 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121518. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.04D-15 1.45D-09 XBig12= 3.24D+02 1.12D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.04D-15 1.45D-09 XBig12= 7.79D+01 1.52D+00. 66 vectors produced by pass 2 Test12= 6.04D-15 1.45D-09 XBig12= 4.70D-01 9.20D-02. 66 vectors produced by pass 3 Test12= 6.04D-15 1.45D-09 XBig12= 1.45D-04 1.45D-03. 42 vectors produced by pass 4 Test12= 6.04D-15 1.45D-09 XBig12= 1.46D-08 1.60D-05. 5 vectors produced by pass 5 Test12= 6.04D-15 1.45D-09 XBig12= 1.61D-12 1.62D-07. 2 vectors produced by pass 6 Test12= 6.04D-15 1.45D-09 XBig12= 7.81D-16 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 313 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.865 8.708 113.681 1.638 -0.072 55.423 294.892 17.612 245.790 7.036 -1.605 85.597 (Enter /mnt/data/applications/G09/g09/l716.exe) PT743S 2017-06-13T09:29:27.000+02:00 -18.72108 -14.06622 -14.00267 -9.98551 -9.95582 -9.93773 -9.93736 -9.92147 -9.92135 -9.91409 -9.91185 -9.90995 -0.94943 -0.89585 -0.81797 -0.77867 -0.71754 -0.68324 -0.66206 -0.58766 -0.57905 -0.55482 -0.53730 -0.49693 -0.46906 -0.44037 -0.42699 -0.40764 -0.40473 -0.39788 -0.38583 -0.37957 -0.34834 -0.33647 -0.32998 -0.32274 -0.30608 -0.28279 -0.27267 -0.22433 -0.21624 -0.21168 -0.19050 -0.05955 -0.02593 -0.00395 0.03787 0.08152 0.09388 0.10061 0.10646 0.11437 0.12329 0.12877 0.14323 0.15289 0.15618 0.17084 0.17491 0.18993 0.19373 0.20214 0.21508 0.22254 0.24093 0.25804 0.26527 0.27233 0.27973 0.30393 0.31022 0.32077 0.32557 0.33757 0.34539 0.35165 0.36540 0.36940 0.37337 0.38223 0.38656 0.39341 0.39989 0.40433 0.41658 0.43005 0.44882 0.47469 0.48116 0.48849 0.49999 0.57047 0.58222 0.59289 0.60645 0.61670 0.62785 0.64205 0.64277 0.66545 0.69461 0.78618 0.79435 0.81766 0.84225 0.89096 0.90284 0.91436 0.92530 0.93464 0.95241 0.97947 0.98977 1.04752 1.06395 1.08242 1.12328 1.12901 1.13860 1.16096 1.18584 1.19807 1.26790 1.34303 1.42161 1.44724 1.52114 1.67405 22.31239 22.45060 22.52421 22.55129 22.56767 22.63006 22.63302 22.66341 22.76378 31.47242 31.57071 41.53239 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 O N N C C C C C C C C C H H H H H H H H H H -0.453441 -0.447951 -0.187580 0.270059 0.254214 -0.498640 0.044174 -0.311193 -0.359385 -0.348273 -0.213644 -0.224275 0.203817 0.251318 0.310502 0.184814 0.209617 0.234878 0.250472 0.226394 0.227884 0.376239 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N C C C C C C C C C -0.077202 -0.137450 -0.187580 0.270059 0.254214 -0.043505 0.044174 0.083239 -0.124507 -0.097801 0.012750 0.003609 0.00000 9.52294434e-01 -1.99154252e+00 2.76813399e-01 1.66864528e+02 8.70789339e+00 1.13681377e+02 1.63782204e+00 -7.23725659e-02 5.54234921e+01 -4.9082 -0.0004 0.0003 0.0006 9.5263 10.1473 44.1524 113.6645 135.3866 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 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 43.9701 113.6596 135.3825 210.6270 253.4610 261.0358 323.1818 421.8452 433.1797 462.7032 540.7133 580.2576 604.2955 616.8009 643.7113 689.8444 750.7994 756.8601 771.0623 814.8547 844.1467 858.3555 889.6497 927.5989 938.1645 979.2174 989.1357 1011.3583 1026.1600 1053.6357 1111.9614 1161.8134 1167.6578 1187.0682 1210.1767 1230.8487 1266.6738 1286.7889 1321.5622 1357.0700 1377.6996 1414.3908 1430.7098 1444.8483 1450.4966 1472.3718 1476.6879 1521.3063 1597.1106 1634.8048 2944.1388 2976.5273 3032.4294 3065.3761 3132.6509 3144.6422 3159.9286 3173.4809 3243.2804 3596.3025 5.1215 3.2057 5.8968 2.4994 4.5273 5.5136 2.9960 3.1201 3.4300 4.5617 3.4821 3.4540 1.2938 5.8824 3.6631 3.6077 1.1427 1.4348 3.0006 3.9499 2.6259 1.4921 5.3917 2.4584 1.3823 1.3070 3.5943 2.2725 4.5386 1.8953 1.6134 1.1318 1.4023 1.1212 2.6874 1.3642 3.2098 1.4946 1.6912 1.3976 2.4999 2.8198 1.2868 2.5124 1.2639 1.1776 2.8700 4.3416 6.9173 7.4066 1.0695 1.0591 1.0999 1.0951 1.0856 1.0906 1.0958 1.0994 1.0665 1.0814 0.0058 0.0244 0.0637 0.0653 0.1714 0.2214 0.1844 0.3271 0.3792 0.5754 0.5998 0.6852 0.2784 1.3185 0.8943 1.0116 0.3795 0.4843 1.0511 1.5453 1.1025 0.6477 2.5143 1.2463 0.7168 0.7384 2.0719 1.3695 2.8158 1.2397 1.1753 0.9001 1.1265 0.9309 2.3189 1.2177 3.0343 1.4581 1.7403 1.5165 2.7957 3.3236 1.5519 3.0901 1.5668 1.5041 3.6874 5.9202 10.3957 11.6627 5.4621 5.5283 5.9593 6.0629 6.2766 6.3540 6.4468 6.5233 6.6099 8.2404 0.5627 5.0046 2.9827 4.0367 3.8176 2.5787 0.3634 9.2394 5.7706 7.1155 0.0921 2.3113 69.2440 5.1188 17.8445 22.7473 58.3641 182.7094 35.9616 6.8507 9.9072 0.2640 2.5851 11.9853 4.6054 0.0600 8.1631 16.1945 50.2557 16.1355 5.3164 2.3313 33.8378 16.1324 3.9911 19.2349 40.6312 1.8259 12.6744 8.4516 84.4687 9.8583 67.6483 33.2812 60.0916 1.4535 0.7486 45.5262 1.7894 2.8840 85.9999 24.6750 30.2538 80.8079 0.1305 11.8401 23.8783 16.6427 320.6966 45.6689 8 7 7 6 6 6 6 6 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