Gaussian 09 GINC-KIMIK2078 CBGUSER 000276011 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 192.1298999999999 0 1 AuxInfo=1/0/N:14,9,13,10,11,7,8,12,5,6,15,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:29OO1N2NC3C3C3C3CC3C3C3CCC3HHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s5;s7;s8s10;s3s6;s1;s13;s1s2s4;s7;s8;s9;s9;s9;s10;s11;s12;s13;s13;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25171.inp" -scrdir="/scratch/" chk=000276011.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000276011 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 12 13 13 13 14 14 14 13 15 15 4 12 15 29 6 7 9 8 12 10 16 11 17 18 19 20 11 21 22 23 14 24 25 26 27 28 1.4744 1.3891 1.204 1.3714 1.307 1.4126 1.0273 1.415 1.4032 1.496 1.4069 1.4761 1.3964 1.0886 1.3954 1.0948 1.0991 1.099 1.0991 1.3973 1.089 1.0884 1.1 1.5124 1.1039 1.1039 1.0971 1.099 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 13 4 3 3 15 6 6 7 5 5 8 5 5 10 6 6 11 5 5 5 18 18 19 7 7 11 8 8 10 3 3 6 1 1 1 14 14 24 13 13 13 26 26 27 1 1 2 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 12 15 29 29 7 9 9 8 12 12 10 16 16 11 17 17 18 19 20 19 20 20 11 21 21 10 22 22 6 23 23 14 24 25 24 25 25 26 27 28 27 28 28 2 4 4 115.1514 118.6879 117.2751 123.6313 119.0936 119.2608 121.902 118.8371 119.2958 120.3513 120.3529 120.8347 119.7044 119.461 120.7951 119.5518 119.6531 111.4996 112.3912 111.5015 106.5106 108.1283 106.5104 119.9765 119.9173 120.1062 119.8371 119.9023 120.2606 118.9537 125.2057 115.8406 103.3909 107.5831 107.5841 113.7756 113.7756 110.1462 111.1341 111.4915 111.4915 107.908 107.908 106.699 123.828 105.1721 130.9999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 15 15 15 13 13 12 12 4 4 3 3 29 29 7 7 9 9 6 6 9 9 6 6 6 7 7 7 5 5 12 12 5 5 8 8 5 5 16 16 6 6 17 17 7 7 21 21 1 1 1 24 24 24 25 25 25 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 15 15 4 4 12 12 15 15 15 15 6 6 6 6 7 7 7 7 9 9 9 9 9 9 8 8 8 8 12 12 12 12 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 24 25 2 4 15 29 6 23 1 2 1 2 8 12 8 12 10 16 10 16 18 19 20 18 19 20 11 17 11 17 3 23 3 23 11 21 11 21 10 22 10 22 8 22 8 22 26 27 28 26 27 28 26 27 28 179.992 -59.3325 59.316 0.0164 -179.9891 179.9911 0.0241 -179.9888 -0.0118 -179.9723 0.0216 -0.0037 179.9902 -0.0004 -179.9991 -179.9989 0.0024 0.0 -179.9999 179.9986 -0.0013 60.4984 -179.9876 -60.4725 -119.5001 0.0139 119.529 0.0003 179.9991 179.9989 -0.0022 -179.9611 0.0598 0.0403 -179.9388 0.0005 179.9998 -179.9996 -0.0003 0.0003 -179.9993 -179.9986 0.0018 -0.0006 179.999 -179.9999 -0.0003 179.9983 -59.5709 59.5675 63.6256 -175.9436 -56.8052 -63.6278 56.803 175.9414 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 174 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 5997 LenP2D= 19670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.84D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00602 0.00708 0.00819 0.01081 0.01501 0.01526 0.01579 0.01673 0.01690 0.01726 0.01835 0.01951 0.02068 0.02078 0.02089 0.02128 0.02130 0.02139 0.02913 0.05387 0.05579 0.05737 0.05839 0.06366 0.07055 0.07261 0.11081 0.13110 0.13511 0.14813 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16020 0.16061 0.16234 0.20066 0.21144 0.22022 0.22041 0.22391 0.22767 0.24290 0.24665 0.25000 0.25037 0.26276 0.30656 0.31250 0.32257 0.33229 0.33259 0.33323 0.33678 0.33778 0.33790 0.33792 0.33821 0.34007 0.34259 0.34369 0.34842 0.34951 0.35007 0.36789 0.38792 0.41422 0.41595 0.43201 0.44200 0.45632 0.46123 0.47130 0.48273 0.57076 0.68830 0.90019 RFO step: Lambda=-1.46127328D-06. 1 2 3 0.00235541 0.00000442 0.00000000 0.00000133 0.00000035 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.81684 2.66544 2.35636 2.60693 2.49329 2.63816 1.94790 2.70804 2.67764 2.87612 2.69372 2.77817 2.66874 2.07220 2.65645 2.06867 2.09130 2.08394 2.09130 2.67567 2.07052 2.06994 2.09170 2.88207 2.08841 2.08841 2.08859 2.08510 2.08510 2.00336 2.04270 2.09911 2.13873 2.04535 2.06606 2.13258 2.08454 2.08886 2.10166 2.09267 2.12274 2.07473 2.08571 2.11019 2.06001 2.11298 1.95533 1.92840 1.95533 1.87322 1.87424 1.87322 2.08960 2.09356 2.10003 2.08892 2.09543 2.09883 2.10811 2.12029 2.05479 1.86388 1.89251 1.89257 1.96292 1.96291 1.88677 1.91400 1.93733 1.93731 1.89020 1.89020 1.89352 2.18918 1.85843 2.23556 -3.14117 -1.02194 1.02278 -0.00187 -3.13911 -3.14135 -0.00015 -3.14134 0.00012 3.13899 0.00190 -0.00224 -3.13933 0.00000 -3.14159 -3.14158 0.00002 0.00001 -3.14159 3.14159 -0.00001 1.05387 3.14159 -1.05387 -2.08771 0.00001 2.08774 0.00000 -3.14159 3.14158 0.00000 -3.14155 0.00016 0.00004 -3.14142 -0.00001 3.14158 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 3.14157 -1.05373 1.05369 1.06760 -3.12770 -1.02027 -1.06759 1.02030 3.12773 -0.00009 0.00008 -0.00013 0.00031 0.00012 0.00034 -0.00007 0.00001 0.00002 -0.00002 -0.00004 0.00007 0.00007 0.00006 0.00011 0.00000 0.00008 0.00009 0.00008 0.00012 0.00004 0.00004 0.00003 -0.00003 0.00003 0.00003 -0.00001 0.00008 0.00008 -0.00015 0.00040 0.00009 -0.00002 -0.00007 0.00003 -0.00004 0.00002 0.00004 -0.00003 -0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00002 0.00001 0.00002 -0.00006 0.00001 0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00007 0.00000 -0.00007 -0.00006 0.00004 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00007 0.00005 -0.00012 0.00000 -0.00002 0.00001 0.00013 -0.00017 -0.00002 0.00001 -0.00002 -0.00002 0.00018 -0.00013 0.00015 -0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00016 0.00027 -0.00017 -0.00032 -0.00005 0.00093 0.00002 0.00006 -0.00007 -0.00004 -0.00021 0.00012 0.00016 0.00017 0.00026 0.00000 0.00017 0.00021 0.00017 0.00009 0.00007 0.00009 0.00016 0.00012 0.00005 0.00005 -0.00002 0.00014 0.00014 -0.00085 0.00105 0.00038 0.00031 -0.00069 -0.00009 0.00000 0.00009 0.00019 -0.00011 -0.00007 0.00007 -0.00017 0.00010 -0.00010 0.00003 0.00006 0.00005 -0.00044 0.00005 0.00026 -0.00015 0.00025 -0.00007 -0.00011 0.00018 0.00000 -0.00018 0.00018 0.00025 -0.00007 -0.00018 0.00003 0.00011 0.00005 -0.00009 -0.00008 -0.00001 -0.00036 -0.00008 -0.00007 0.00017 0.00017 0.00017 0.00048 0.00002 -0.00051 -0.00015 -0.00018 -0.00010 0.00188 -0.00237 -0.00023 0.00018 -0.00019 -0.00010 0.00262 -0.00178 0.00223 -0.00217 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00002 0.00008 -0.00004 0.00002 0.00008 0.00000 -0.00001 0.00000 -0.00001 0.00007 -0.00001 0.00008 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00009 -0.00008 -0.00014 -0.00002 0.00006 0.00000 0.00012 -0.00027 -0.00011 -0.00007 0.00048 0.00005 -0.00008 -0.00012 -0.00003 0.00010 -0.00001 0.00007 0.00012 0.00002 -0.00003 0.00000 0.00001 0.00003 0.00002 0.00003 0.00010 0.00003 0.00000 -0.00007 -0.00016 0.00001 0.00001 -0.00002 0.00006 0.00006 0.00025 0.00021 -0.00014 -0.00014 0.00028 0.00010 -0.00009 -0.00001 -0.00005 0.00002 0.00004 -0.00008 0.00005 0.00003 0.00001 0.00008 -0.00009 0.00006 0.00012 0.00005 -0.00015 0.00005 -0.00014 0.00001 0.00007 -0.00008 0.00001 0.00004 -0.00005 -0.00004 0.00018 -0.00014 -0.00026 0.00000 -0.00001 0.00007 0.00007 0.00013 0.00019 0.00002 0.00002 -0.00005 -0.00005 -0.00013 -0.00002 -0.00006 0.00008 0.00002 -0.00005 0.00009 0.00006 -0.00010 0.00000 0.00001 -0.00005 0.00000 0.00008 -0.00008 0.00007 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00008 0.00005 -0.00002 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00007 -0.00002 -0.00008 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 0.00008 -0.00006 0.00014 0.00021 0.00007 -0.00013 -0.00006 -0.00020 -0.00011 0.00016 -0.00024 0.00016 0.00000 0.00085 -0.00009 0.00003 0.00002 -0.00005 -0.00015 0.00023 0.00018 0.00015 0.00026 0.00001 0.00020 0.00023 0.00020 0.00019 0.00009 0.00010 0.00009 -0.00004 0.00006 0.00006 -0.00004 0.00019 0.00019 -0.00060 0.00126 0.00024 0.00017 -0.00040 0.00001 -0.00009 0.00008 0.00013 -0.00010 -0.00003 -0.00001 -0.00012 0.00013 -0.00009 0.00011 -0.00003 0.00010 -0.00032 0.00010 0.00011 -0.00010 0.00011 -0.00006 -0.00004 0.00010 0.00002 -0.00015 0.00013 0.00022 0.00011 -0.00033 -0.00024 0.00011 0.00004 -0.00002 -0.00001 0.00011 -0.00017 -0.00006 -0.00005 0.00012 0.00012 0.00004 0.00047 -0.00003 -0.00042 -0.00013 -0.00023 -0.00001 0.00194 -0.00247 -0.00023 0.00019 -0.00024 -0.00010 0.00270 -0.00185 0.00230 -0.00225 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00005 -0.00008 0.00006 -0.00008 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 0.00002 0.00007 0.00007 0.00005 -0.00007 -0.00006 -0.00008 2.81674 2.66560 2.35612 2.60710 2.49329 2.63900 1.94781 2.70807 2.67766 2.87607 2.69357 2.77840 2.66892 2.07235 2.65671 2.06868 2.09149 2.08417 2.09149 2.67586 2.07062 2.07003 2.09179 2.88202 2.08847 2.08847 2.08855 2.08529 2.08529 2.00276 2.04396 2.09934 2.13890 2.04494 2.06607 2.13249 2.08462 2.08899 2.10156 2.09263 2.12273 2.07462 2.08584 2.11011 2.06013 2.11295 1.95543 1.92809 1.95543 1.87333 1.87414 1.87333 2.08953 2.09352 2.10014 2.08894 2.09529 2.09895 2.10832 2.12040 2.05446 1.86365 1.89262 1.89261 1.96291 1.96290 1.88689 1.91384 1.93727 1.93726 1.89032 1.89032 1.89356 2.18964 1.85840 2.23514 -3.14130 -1.02217 1.02277 0.00007 -3.14157 -3.14159 0.00004 -3.14158 0.00003 -3.14150 0.00005 0.00006 -3.14158 0.00000 -3.14158 -3.14158 0.00002 0.00000 3.14159 3.14158 -0.00001 1.05388 -3.14158 -1.05386 -2.08770 0.00002 2.08773 0.00000 -3.14159 3.14158 -0.00001 -3.14150 0.00008 0.00010 -3.14150 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -3.14158 -1.05369 1.05372 1.06766 -3.12763 -1.02022 -1.06765 1.02024 3.12764 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000402 0.000075 0.008919 0.002355 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.770740e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 12 13 13 13 14 14 14 13 15 15 4 12 15 29 6 7 9 8 12 10 16 11 17 18 19 20 11 21 22 23 14 24 25 26 27 28 1.4906 1.4105 1.2469 1.3795 1.3194 1.3961 1.0308 1.433 1.4169 1.522 1.4255 1.4701 1.4122 1.0966 1.4057 1.0947 1.1067 1.1028 1.1067 1.4159 1.0957 1.0954 1.1069 1.5251 1.1051 1.1051 1.1052 1.1034 1.1034 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 13 4 3 3 15 6 6 7 5 5 8 5 5 10 6 6 11 5 5 5 18 18 19 7 7 11 8 8 10 3 3 6 1 1 1 14 14 24 13 13 13 26 26 27 1 1 2 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 12 15 29 29 7 9 9 8 12 12 10 16 16 11 17 17 18 19 20 19 20 20 11 21 21 10 22 22 6 23 23 14 24 25 24 25 25 26 27 28 27 28 28 2 4 4 114.7843 117.0382 120.27 122.5403 117.1897 118.3764 122.1881 119.4356 119.6826 120.4163 119.901 121.6243 118.8735 119.5022 120.905 118.0301 121.0649 112.0322 110.4895 112.0324 107.3275 107.3858 107.3275 119.7251 119.9519 120.323 119.6865 120.0596 120.2539 120.7855 121.4838 117.7306 106.7927 108.433 108.4362 112.4673 112.4666 108.1042 109.6644 111.0009 110.9999 108.3005 108.3004 108.4906 125.4307 106.4804 128.0884 -DE/DX = -0.0002|-DE/DX = 0.0004|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 15 15 15 13 13 12 12 4 4 3 3 29 29 7 7 9 9 6 6 9 9 6 6 6 7 7 7 5 5 12 12 5 5 8 8 5 5 16 16 6 6 17 17 7 7 21 21 1 1 1 24 24 24 25 25 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 15 15 4 4 12 12 15 15 15 15 6 6 6 6 7 7 7 7 9 9 9 9 9 9 8 8 8 8 12 12 12 12 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 24 25 2 4 15 29 6 23 1 2 1 2 8 12 8 12 10 16 10 16 18 19 20 18 19 20 11 17 11 17 3 23 3 23 11 21 11 21 10 22 10 22 8 22 8 22 26 27 28 26 27 28 26 27 -179.9755 -58.5528 58.6008 -0.107 -179.8576 -179.9863 -0.0086 -179.9855 0.0071 -180.1494 0.1088 -0.1283 -179.8701 -0.0002 -179.9999 -179.9993 0.001 0.0005 180.0001 179.9997 -0.0007 60.382 -180.0001 -60.3821 -119.6171 0.0008 119.6188 -0.0002 -179.9996 179.9996 0.0001 -179.9978 0.0093 0.0025 -179.9904 -0.0005 179.9995 179.9999 -0.0001 0.0002 -179.9996 179.9996 -0.0002 0.0002 180.0 -179.9999 0.0 -180.0014 -60.3743 60.3723 61.1689 -179.204 -58.4574 -61.1682 58.4589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.1298999999999 AuxInfo=1/0/N:14,9,13,10,11,7,8,12,5,6,15,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:29OO1N2NC3C3C3C3CC3C3C3CCC3HHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s5;s7;s8s10;s3s6;s1;s13;s1s2s4;s7;s8;s9;s9;s9;s10;s11;s12;s13;s13;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.289437 0.000000 3.511903 2.847879 0.000000 2.225306 2.382570 1.371389 0.000000 7.034362 6.466467 3.683171 4.812635 0.000000 5.875371 5.095087 2.398999 3.661342 1.414962 0.000000 8.287680 7.476607 4.830315 6.064319 1.403216 2.431481 0.000000 6.263021 4.966548 2.820652 4.191850 2.435048 1.406850 2.789234 0.000000 7.200693 7.102231 4.258146 5.079410 1.495995 2.545077 2.496397 3.822262 0.000000 8.556179 7.381932 5.046721 6.389761 2.434709 2.810816 1.396442 2.416499 3.790302 0.000000 7.645827 6.233263 4.215871 5.587150 2.813820 2.436453 2.419137 1.395358 4.309286 1.397268 0.000000 4.526623 4.151684 1.307002 2.304303 2.508369 1.476136 3.787323 2.501403 2.951443 4.286932 3.785954 0.000000 1.474368 2.706748 4.774758 3.601231 8.399335 7.172645 9.602570 7.388487 8.646514 9.753999 8.735196 5.896284 0.000000 2.343900 4.166730 5.854885 4.544967 9.322090 8.205822 10.605081 8.598955 9.357084 10.900028 9.976020 6.824955 1.512380 0.000000 1.389100 1.204041 2.377284 1.412555 6.045196 4.774489 7.205877 4.984929 6.449036 7.337954 6.347428 3.573777 2.417487 3.643878 0.000000 9.192289 8.506527 5.796657 6.968644 2.160563 3.419322 1.088628 3.877832 2.689083 2.151866 3.402174 4.665715 10.545609 11.482617 8.171978 0.000000 5.652566 4.084056 2.488367 3.783357 3.427217 2.167322 3.884076 1.094847 4.708460 3.407255 2.158094 2.711877 6.641873 7.944970 4.301361 4.972664 0.000000 6.871197 6.958697 4.188645 4.845151 2.156701 2.878075 3.229341 4.196694 1.099136 4.442564 4.831379 2.940665 8.323013 8.953695 6.224347 3.450421 4.970719 0.000000 8.285095 8.191155 5.344190 6.176591 2.167601 3.464875 2.600193 4.602647 1.099038 3.995624 4.816328 4.039628 9.736175 10.415724 7.548067 2.323184 5.578167 1.761417 0.000000 6.870794 6.958944 4.188631 4.844929 2.156723 2.877935 3.229531 4.196625 1.099134 4.442729 4.831435 2.940313 8.322768 8.953169 6.224296 3.450700 4.970597 1.779883 1.761413 0.000000 9.615580 8.355853 6.112481 7.463838 3.418519 3.899782 2.157032 3.404521 4.653005 1.088970 2.159788 5.375901 10.786086 11.959093 8.374942 2.474989 4.306986 5.329199 4.660520 5.329418 0.000000 8.132138 6.474152 4.860496 6.208647 3.902190 3.420092 3.407221 2.155404 5.397629 2.160933 1.088374 4.655585 9.095144 10.420575 6.778370 4.302024 2.479623 5.900500 5.882706 5.900556 2.491969 0.000000 4.689747 4.824026 2.139132 2.617221 2.680540 2.191891 4.078648 3.459458 2.512985 4.871788 4.626398 1.099979 6.141978 6.854932 4.020638 4.768996 3.796606 2.324787 3.595525 2.323510 5.942017 5.579801 0.000000 2.091784 2.655240 4.961463 3.925010 8.596881 7.326457 9.742135 7.420545 8.944217 9.802799 8.725994 6.136366 1.103859 2.202703 2.662712 10.713019 6.611513 8.749081 10.035661 8.562885 10.807598 9.011075 6.480550 0.000000 2.091796 2.655224 4.961471 3.924841 8.596854 7.326627 9.742238 7.421075 8.943865 9.803172 8.726582 6.136371 1.103858 2.202702 2.662605 10.713007 6.612278 8.562502 10.035305 8.748511 10.808023 9.011878 6.480525 1.810070 0.000000 3.331612 4.855793 6.827950 5.556099 10.358381 9.204890 11.619292 9.516810 10.435942 11.855722 10.876894 7.853260 2.165053 1.097117 4.531995 12.518132 8.799519 10.036105 11.499652 10.035655 12.901926 11.258109 7.928772 2.585671 2.585684 0.000000 2.590147 4.576442 5.944648 4.613021 9.264227 8.221621 10.576601 8.716244 9.196322 10.953129 10.099571 6.810185 2.170944 1.099011 3.910803 11.411741 8.135776 8.675486 10.229779 8.853873 12.021839 10.604024 6.736275 3.113970 2.550449 1.775669 0.000000 2.590117 4.576444 5.944621 4.613138 9.264226 8.221450 10.576485 8.715786 9.196625 10.952783 10.099058 6.810156 2.170944 1.099011 3.910858 11.411726 8.135155 8.854960 10.230090 8.675243 12.021446 10.603344 6.736270 2.550462 3.113967 1.775668 1.763455 0.000000 2.318326 3.250160 2.120487 1.027262 4.991038 4.054837 6.336881 4.847091 4.948800 6.860936 6.223667 2.584210 3.792546 4.410307 2.112273 7.139136 4.608853 4.608994 6.015722 4.608297 7.949112 6.949531 2.444934 4.252840 4.252710 5.487143 4.336440 4.336535 0.000000 1.8123430 0.2001675 0.1808797 -9.95608 -9.94024 -9.91358 -9.91183 -9.89949 -9.89767 -9.89627 -9.89451 -9.89436 -9.89319 -1.03165 -0.94688 -0.94163 -0.79915 -0.77448 -0.70948 -0.70367 -0.67911 -0.62737 -0.60492 -0.57444 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79715 -18.75492 -14.06697 -14.04358 -10.04756 -9.95608 -9.94024 -9.91358 -9.91183 -9.89949 -9.89767 -9.89627 -9.89451 -9.89436 -9.89319 -1.03165 -0.94688 -0.94163 -0.79915 -0.77448 -0.70948 -0.70367 -0.67911 -0.62737 -0.60492 -0.57444 -0.55079 -0.54146 -0.51893 -0.49348 -0.47433 -0.45214 -0.44598 -0.41003 -0.40418 -0.39712 -0.39366 -0.38537 -0.37622 -0.36442 -0.36351 -0.35113 -0.34919 -0.34411 -0.32269 -0.31312 -0.31248 -0.29966 -0.29707 -0.25652 -0.25083 -0.23818 -0.23559 -0.21854 -0.19321 -0.07810 -0.02814 -0.00253 0.01407 0.04662 0.06351 0.08546 0.09438 0.10223 0.10980 0.11813 0.12195 0.13804 0.14271 0.14661 0.15097 0.15997 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2.117824 2.716723 5.022013 3.951726 8.671488 7.421630 9.855596 7.593835 8.956778 9.981768 8.930030 6.179574 1.105139 2.198982 2.692908 10.810667 6.804391 8.552446 10.051157 8.738636 11.009503 9.262707 6.412071 1.789331 0.000000 3.392391 4.907392 6.922656 5.639928 10.435433 9.308354 11.725600 9.684447 10.454746 12.019982 11.065528 7.930774 2.163792 1.105234 4.579115 12.605833 8.980302 10.034134 11.520776 10.036363 13.083164 11.486627 7.901679 2.545699 2.545685 0.000000 2.678137 4.695808 6.102175 4.759721 9.370343 8.365264 10.709776 8.926578 9.236036 11.146686 10.324078 6.938106 2.179366 1.103386 4.011380 11.520940 8.361328 8.691754 10.269563 8.875361 12.228480 10.867084 6.751446 3.113997 2.548046 1.790209 0.000000 2.678103 4.696123 6.103996 4.760762 9.373545 8.368060 10.713125 8.929140 9.239383 11.149853 10.326864 6.940576 2.179352 1.103385 4.011104 11.524494 8.363450 8.876823 10.273106 8.696840 12.231745 10.869686 6.754032 2.548030 3.113981 1.790207 1.790852 0.000000 2.308675 3.248597 2.120233 1.030786 4.939472 4.020931 6.301016 4.854371 4.877332 6.857972 6.236075 2.552193 3.798370 4.516901 2.080042 7.095033 4.615082 4.535040 5.953749 4.534862 7.953446 6.982897 2.321226 4.265513 4.264307 5.581431 4.482771 4.483929 0.000000 1.7668700 0.1955142 0.1766297 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 171 171 171 171 171 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 5985 LenP2D= 19542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 7.35D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 171 171 171 171 171 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -686.275651121789 -686.181399186330 0.094251935459 -686.508604535179 -0.327205348849 -686.517907820392 -0.009303285213 -686.595307909776 -0.077400089384 -686.608971267551 -0.013663357776 -686.610055534048 -0.001084266496 -686.610152007591 -0.000096473543 -686.610174882741 -0.000022875150 -686.610259303466 -0.000084420726 -686.610258575645 0.000000727821 -686.610259597310 -0.000001021665 -686.610259580100 0.000000017210 -686.610259615492 -0.000000035392 -686.610259617281 -0.000000001789 -686.610259617297 -0.000000000016 -686.610259617311 -0.000000000014 -686.610259617 17 6.839271055348e+02 -3.410038078830e+03 1.135343327268e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.65807393e-01 -1.48751860e+00 -8.09770852e-04 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001527707 -0.013592542 0.000001276 -0.009771699 0.064124584 0.000038001 0.004205381 0.000980930 0.000015420 0.002096319 0.015468805 -0.000004216 -0.005316851 -0.004380135 -0.000002618 0.011352343 -0.004878954 0.000005680 -0.003594034 -0.002022508 0.000001077 0.007148937 0.012815588 -0.000003265 0.000609217 -0.011444735 0.000009284 -0.012689074 0.003895571 -0.000000552 0.002929690 0.009303296 -0.000004388 -0.016390051 0.002489441 -0.000025669 -0.002776592 -0.003722372 -0.000004114 0.009163147 -0.002873105 -0.000003870 -0.003238687 -0.065387709 -0.000041223 -0.003339511 -0.003856328 0.000002581 0.001395718 -0.002350338 -0.000000059 0.003575787 -0.003116572 0.003093150 -0.003420080 0.001039061 -0.000001166 0.003573373 -0.003121043 -0.003091480 -0.004502850 0.001818741 -0.000000502 -0.000572595 0.004792144 -0.000002317 0.006393780 -0.002989281 0.000012854 0.003507235 0.002449809 0.001217251 0.003506255 0.002450825 -0.001215127 0.004817188 0.002604088 0.000000168 -0.001161839 0.000145854 0.003909007 -0.001164294 0.000150830 -0.003908570 0.002136081 -0.000793942 0.000003388 0.065387709 0.010976378 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -686.618333166336 -686.618364957577 -0.000031791241 -686.618364564120 0.000000393457 -686.618365111675 -0.000000547555 -686.618365148442 -0.000000036768 -686.618365161201 -0.000000012759 -686.618365161633 -0.000000000432 -686.618365161688 -0.000000000055 -686.618365161690 -0.000000000003 -686.618365162 9 6.833073240275e+02 -3.389896161068e+03 1.125623839202e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801911 -18.750668 -14.070333 -14.047445 -10.048140 -9.957341 -9.945537 -9.922227 -9.919392 -9.907469 -9.905057 -9.903907 -9.901312 -9.900929 -9.897383 -1.012744 -0.941729 -0.926810 -0.798182 -0.772485 -0.706563 -0.700756 -0.679906 -0.628562 -0.604990 -0.573011 -0.549763 -0.542565 -0.520919 -0.491504 -0.472020 -0.451915 -0.438677 -0.411418 -0.401561 -0.398834 -0.391853 -0.382487 -0.376170 -0.365803 -0.359893 -0.351402 -0.348510 -0.347258 -0.323045 -0.310376 -0.309405 -0.304505 -0.299681 -0.252781 -0.251346 -0.239551 -0.229388 -0.221056 -0.194771 -0.084730 -0.034161 -0.009664 0.008531 0.042777 0.055702 0.083578 0.090498 0.098853 0.105859 0.108053 0.117707 0.134484 0.138349 0.141143 0.142050 0.156981 0.161802 0.161882 0.165801 0.166016 0.183013 0.188591 0.191828 0.203410 0.225559 0.237958 0.238454 0.249042 0.251313 0.265551 0.268871 0.275633 0.283908 0.286624 0.291658 0.300184 0.303263 0.304620 0.315960 0.340586 0.346913 0.350915 0.358925 0.364614 0.367074 0.380947 0.384100 0.388393 0.398449 0.409810 0.411704 0.415770 0.437329 0.439777 0.457835 0.467385 0.487494 0.512644 0.533084 0.537891 0.543329 0.566672 0.570175 0.581831 0.595556 0.614514 0.634286 0.644608 0.677200 0.682249 0.722712 0.732097 0.751197 0.760245 0.807247 0.817390 0.823717 0.854071 0.864954 0.891138 0.908350 0.921208 0.944035 0.972229 0.986879 1.011107 1.015216 1.049380 1.062449 1.063115 1.063939 1.078581 1.078651 1.084669 1.134411 1.154375 1.203743 1.221519 1.238458 1.272819 1.307519 1.354239 1.371536 1.477566 1.533035 1.646803 1.706961 22.298833 22.353100 22.487437 22.524722 22.577581 22.604757 22.615967 22.626793 22.673234 22.702253 22.786042 31.423017 31.532139 41.509657 41.527112 29.116375 29.117431 22.045053 22.046632 15.959133 15.960039 15.953508 15.955970 15.954243 15.955974 15.954968 15.955654 15.954358 15.955909 15.956581 2.377143 2.229862 2.717857 1.798938 1.689792 1.533777 1.538522 1.667567 1.556270 1.664924 1.601969 1.551355 1.501291 1.609051 1.547809 1.581640 1.128302 1.182972 1.396448 1.245465 1.519514 2.137073 0.937118 1.318587 1.264381 1.682501 1.257241 1.363603 1.177876 1.109939 1.234326 1.969834 1.495742 1.404636 1.462667 2.204466 1.874570 2.466277 1.161193 1.649333 1.688181 1.412749 2.096968 1.921832 2.144375 1.571751 1.257341 1.329380 1.465169 1.137611 1.709070 1.452104 1.383942 1.121947 1.410865 1.769050 1.150808 1.134685 1.096172 1.544240 0.955311 1.365097 1.203728 1.315884 1.626167 1.200235 1.248155 1.806497 1.303166 1.029249 1.622039 1.429194 1.376369 1.350651 1.385019 2.242007 1.442199 1.409138 1.889945 1.308750 2.072552 1.267849 1.844469 1.379637 2.087295 1.971399 2.200371 1.431486 2.122623 1.850166 2.078855 1.523099 1.927824 1.534181 2.578251 2.558394 2.299488 2.766770 1.635824 2.259040 2.327557 1.930880 2.920315 1.964073 2.044818 2.366756 2.197272 3.085910 2.064480 2.763859 2.222688 2.461128 2.631537 2.518853 2.499508 2.548507 2.841309 2.729010 2.703085 3.025405 3.044113 2.850940 2.836037 3.098888 2.981507 2.870180 2.994354 2.851272 2.701464 2.468834 2.531730 2.588006 2.635872 2.639846 2.604817 2.700507 2.672134 2.842435 2.724845 2.882776 2.940322 2.742003 3.164438 3.258441 2.920574 3.961065 5.085882 5.268269 57.412255 57.395858 57.405135 57.410824 57.404058 57.405239 57.381948 57.394594 57.393019 57.395883 57.381929 80.091761 80.047655 105.847599 105.846052 6.833073240275D+02 PT909S 2018-03-19T18:15:43.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.299345 -0.200548 0.042005 -0.407065 0.348480 0.277617 -0.430563 -0.355625 -0.845437 -0.227286 -0.244317 -0.407340 -0.229078 -0.682531 0.308506 0.235666 0.281528 0.230206 0.238126 0.230130 0.230818 0.233482 0.229151 0.229789 0.229787 0.214147 0.231039 0.231041 0.307617 0.00000 -9.95734 -9.94554 -9.92223 -9.91939 -9.90747 -9.90506 -9.90391 -9.90131 -9.90093 -9.89738 -1.01274 -0.94173 -0.92681 -0.79818 -0.77249 -0.70656 -0.70076 -0.67991 -0.62856 -0.60499 -0.57301 -0.54976 -0.54257 -0.52092 -0.49150 -0.47202 -0.45191 -0.43868 -0.41142 -0.40156 -0.39883 -0.39185 -0.38249 -0.37617 -0.36580 -0.35989 -0.35140 -0.34851 -0.34726 -0.32304 -0.31038 -0.30940 -0.30450 -0.29968 -0.25278 -0.25135 -0.23955 -0.22939 -0.22106 -0.19477 -0.08473 -0.03416 -0.00966 0.00853 0.04278 0.05570 0.08358 0.09050 0.09885 0.10586 0.10805 0.11771 0.13448 0.13835 0.14114 0.14205 0.15698 0.16180 0.16188 0.16580 0.16602 0.18301 0.18859 0.19183 0.20341 0.22556 0.23796 0.23845 0.24904 0.25131 0.26555 0.26887 0.27563 0.28391 0.28662 0.29166 0.30018 0.30326 0.30462 0.31596 0.34059 0.34691 0.35092 0.35892 0.36461 0.36707 0.38095 0.38410 0.38839 0.39845 0.40981 0.41170 0.41577 0.43733 0.43978 0.45783 0.46738 0.48749 0.51264 0.53308 0.53789 0.54333 0.56667 0.57017 0.58183 0.59556 0.61451 0.63429 0.64461 0.67720 0.68225 0.72271 0.73210 0.75120 0.76025 0.80725 0.81739 0.82372 0.85407 0.86495 0.89114 0.90835 0.92121 0.94404 0.97223 0.98688 1.01111 1.01522 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18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 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1.17419 0.81430 0.72167 0.74050 0.93679 0.87305 0.92192 0.27710 0.15188 0.21786 1.17443 0.81415 0.75762 0.51871 0.93673 0.91568 0.74653 0.12110 -0.00187 0.24386 1.17440 0.81414 0.75378 0.53354 0.91406 0.93914 0.75567 -0.03690 0.14259 0.24884 1.17435 0.81406 0.76230 0.54070 0.89996 0.91487 0.78976 0.03101 0.21302 0.24801 1.17444 0.81424 0.75093 0.59822 0.70091 0.89160 0.98056 0.01929 0.09192 0.19885 1.17422 0.81436 0.72625 0.68151 0.89231 0.89305 0.93500 0.16321 0.16292 0.23021 1.17450 0.81441 0.80364 0.11250 0.82746 0.85702 0.78810 0.07793 0.07190 0.15711 0.51690 0.25413 0.51140 0.20652 0.50817 0.26184 0.51157 0.25377 0.50818 0.26185 0.51591 0.25589 0.51569 0.25355 0.51558 0.26659 0.51314 0.25668 0.51313 0.25666 0.50709 0.27924 0.50889 0.26222 0.50889 0.26221 0.48755 0.20778 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.312717 -0.235742 0.033027 -0.390519 0.325352 0.288927 -0.408597 -0.356665 -0.829239 -0.226932 -0.239259 -0.388042 -0.220963 -0.673051 0.315432 0.228976 0.282080 0.229986 0.234666 0.229975 0.228196 0.230761 0.217827 0.230180 0.230211 0.213671 0.228890 0.228897 0.304673 0.00000 1.19037158e-01 -1.57378477e+00 1.18122303e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3026 -4.0002 0.0030 4.0116 -65.4048 -85.9831 -91.8692 -4.1063 0.0015 0.0102 15.6809 -4.8974 -10.7835 -4.1063 0.0015 0.0102 53.3547 1.8776 0.2845 -39.2467 1.2625 0.2002 12.2232 2.5981 0.1127 0.0267 -5775.1954 -845.8195 -113.1318 6.3326 0.7828 -67.3632 0.2199 0.9779 0.1675 -1267.1896 -1222.4153 -165.6433 0.0651 0.3569 3.3638 0 -686.6183652 9.442E-9 1.039E-4 11.6583521,-3.6411064,-8.0172457,-3.0529341,0.0011371,0.007564 C01 [X(C11H14N2O2)] 0.1190372 -1.5737848 0.0011812 @ 0.000145347 -0.000134506 -0.000148839 -0.000087022 -0.000122921 -0.000214237 -0.000152457 -0.000132637 -0.000048555 -0.000004651 -0.000112426 -0.000114607 -0.000029277 -0.000037326 0.000001222 -0.000117362 0.000021331 0.000013699 0.000017577 -0.000018708 -0.000002681 0.000146076 -0.000066603 -0.000000395 0.000044352 0.000089108 0.000000713 -0.000068293 -0.000002655 0.000000509 -0.000018266 0.000052019 -0.000000585 -0.000098391 0.000123145 -0.000007765 -0.000099663 0.000011200 -0.000032692 0.000015511 0.000065619 -0.000002585 0.000415139 0.000324956 0.000558078 -0.000029679 -0.000053960 0.000000067 -0.000000500 0.000007423 0.000000999 0.000049799 -0.000027983 0.000053515 -0.000098137 -0.000007772 -0.000000151 0.000049200 -0.000027688 -0.000053907 -0.000039403 0.000005733 0.000000298 0.000009765 0.000040171 -0.000000005 -0.000028042 -0.000029677 -0.000002598 0.000021121 0.000015269 -0.000021615 -0.000000797 0.000013018 0.000026546 -0.000023046 0.000016335 0.000001566 -0.000017549 -0.000038672 0.000063754 -0.000016190 -0.000040329 -0.000063553 0.000014836 0.000068535 -0.000006197 192.1298999999999 AuxInfo=1/0/N:14,9,13,10,11,7,8,12,5,6,15,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:29OO1N2NC3C3C3C3CC3C3C3CCC3HHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s5;s7;s8s10;s3s6;s1;s13;s1s2s4;s7;s8;s9;s9;s9;s10;s11;s12;s13;s13;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000276011 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.1298999999999 0 1 AuxInfo=1/0/N:14,9,13,10,11,7,8,12,5,6,15,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:29OO1N2NC3C3C3C3CC3C3C3CCC3HHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s5;s7;s8s10;s3s6;s1;s13;s1s2s4;s7;s8;s9;s9;s9;s10;s11;s12;s13;s13;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23437.inp" -scrdir="/scratch/" chk=000276011-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 000276011 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000558 0.000105 0.007617 0.002574 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.776916e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 894.3465944993 178 416 178 55 55 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.1298999999999 AuxInfo=1/0/N:14,9,13,10,11,7,8,12,5,6,15,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:29OO1N2NC3C3C3C3CC3C3C3CCC3HHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s5;s7;s8s10;s3s6;s1;s13;s1s2s4;s7;s8;s9;s9;s9;s10;s11;s12;s13;s13;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.362950 0.000000 3.560875 2.868345 0.000000 2.248484 2.377289 1.379529 0.000000 7.049037 6.553691 3.722348 4.820367 0.000000 5.920452 5.180528 2.426455 3.673300 1.433034 0.000000 8.333257 7.592662 4.873953 6.086311 1.416944 2.447730 0.000000 6.381429 5.105865 2.857864 4.236985 2.471558 1.425454 2.812343 0.000000 7.156580 7.159222 4.307473 5.075692 1.521975 2.587214 2.538462 3.883755 0.000000 8.661827 7.540845 5.102177 6.439022 2.469946 2.839110 1.412235 2.439744 3.851276 0.000000 7.781149 6.399724 4.263441 5.642309 2.857358 2.463004 2.445840 1.405734 4.378883 1.415901 0.000000 4.539431 4.180138 1.319390 2.301891 2.519550 1.470143 3.801250 2.506509 2.988162 4.309143 3.801273 0.000000 1.490610 2.778775 4.831884 3.627483 8.446377 7.247332 9.686416 7.543023 8.627973 9.904701 8.915587 5.926857 0.000000 2.421057 4.270379 5.981920 4.656973 9.410910 8.329185 10.724481 8.793688 9.378805 11.082618 10.189232 6.923340 1.525123 0.000000 1.410492 1.246933 2.407002 1.396053 6.090501 4.833023 7.279877 5.105606 6.454012 7.460651 6.487624 3.587099 2.444207 3.724824 0.000000 9.219169 8.618805 5.843894 6.987146 2.170422 3.440506 1.096560 3.908890 2.719059 2.173037 3.437300 4.685255 10.610421 11.579412 8.235949 0.000000 5.790356 4.230148 2.497093 3.819323 3.451044 2.167227 3.906771 1.094692 4.751594 3.440621 2.182328 2.690464 6.818459 8.157377 4.432569 5.003330 0.000000 6.807472 7.002329 4.242918 4.839596 2.191984 2.930211 3.280486 4.268673 1.106668 4.514034 4.911372 2.989389 8.280751 8.952339 6.214852 3.489826 5.022092 0.000000 8.243863 8.251055 5.391487 6.177785 2.169680 3.489949 2.612080 4.641154 1.102773 4.023624 4.857242 4.073040 9.719781 10.438124 7.556785 2.323793 5.604622 1.779825 0.000000 6.808274 7.002952 4.242930 4.839483 2.191985 2.930213 3.280497 4.268682 1.106668 4.514046 4.911384 2.989378 8.282309 8.954220 6.214854 3.489837 5.022098 1.783627 1.779824 0.000000 9.736553 8.533944 6.175706 7.522361 3.456867 3.934755 2.177156 3.435055 4.715422 1.095674 2.184437 5.404812 10.957190 12.157562 8.513600 2.499288 4.352667 5.402429 4.688642 5.402441 0.000000 8.307839 6.671246 4.914645 6.280901 3.952720 3.454157 3.440705 2.172203 5.474207 2.183440 1.095362 4.677460 9.323024 10.675881 6.951139 4.344376 2.519293 5.987917 5.929996 5.987928 2.520959 0.000000 4.583344 4.776213 2.119293 2.540596 2.722773 2.213796 4.131871 3.489343 2.573954 4.931155 4.673188 1.106882 6.054261 6.837654 3.935239 4.828178 3.788213 2.388999 3.666692 2.388853 6.008491 5.629553 0.000000 2.117783 2.717280 5.024220 3.952974 8.674934 7.424771 9.859224 7.596842 8.960214 9.985296 8.933245 6.182337 1.105138 2.198990 2.692501 10.814441 6.806996 8.740294 10.054760 8.557406 11.013121 9.265756 6.414781 0.000000 2.117824 2.716723 5.022012 3.951726 8.671487 7.421630 9.855597 7.593836 8.956778 9.981768 8.930030 6.179573 1.105139 2.198982 2.692907 10.810666 6.804391 8.552446 10.051156 8.738636 11.009503 9.262707 6.412071 1.789332 0.000000 3.392390 4.907392 6.922655 5.639928 10.435432 9.308353 11.725600 9.684448 10.454746 12.019981 11.065528 7.930773 2.163792 1.105233 4.579114 12.605832 8.980301 10.034133 11.520775 10.036362 13.083164 11.486626 7.901679 2.545699 2.545685 0.000000 2.678136 4.695808 6.102175 4.759721 9.370343 8.365264 10.709776 8.926578 9.236036 11.146685 10.324078 6.938105 2.179366 1.103385 4.011379 11.520939 8.361327 8.691754 10.269562 8.875360 12.228480 10.867084 6.751447 3.113997 2.548046 1.790209 0.000000 2.678103 4.696123 6.103996 4.760763 9.373545 8.368060 10.713125 8.929141 9.239383 11.149853 10.326864 6.940576 2.179352 1.103386 4.011104 11.524494 8.363450 8.876823 10.273105 8.696840 12.231745 10.869686 6.754032 2.548031 3.113981 1.790207 1.790852 0.000000 2.308675 3.248597 2.120233 1.030785 4.939472 4.020931 6.301016 4.854372 4.877332 6.857972 6.236075 2.552192 3.798371 4.516901 2.080042 7.095033 4.615081 4.535040 5.953748 4.534861 7.953446 6.982897 2.321226 4.265513 4.264307 5.581431 4.482771 4.483929 0.000000 C11H14N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.1298999999999 AuxInfo=1/0/N:14,9,13,10,11,7,8,12,5,6,15,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:29OO1N2NC3C3C3C3CC3C3C3CCC3HHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s5;s7;s8s10;s3s6;s1;s13;s1s2s4;s7;s8;s9;s9;s9;s10;s11;s12;s13;s13;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7668698 0.1955142 0.1766296 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= 7021 NPrTT= 35868 LenC2= 5985 LenP2D= 19542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 7.35D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 171 171 171 171 171 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -686.292143228818 -686.142437792708 0.149705436110 -686.507572171320 -0.365134378612 -686.525620107692 -0.018047936373 -686.592481614176 -0.066861506484 -686.616440153765 -0.023958539588 -686.618109694331 -0.001669540567 -686.618280243094 -0.000170548762 -686.618320671370 -0.000040428276 -686.618322088031 -0.000001416661 -686.618363120848 -0.000041032817 -686.618362785452 0.000000335396 -686.618363302515 -0.000000517064 -686.618363317923 -0.000000015408 -686.618363331041 -0.000000013118 -686.618363332242 -0.000000001201 -686.618363332295 -0.000000000053 -686.618363332316 -0.000000000021 -686.618363332324 -0.000000000008 -686.618363332 19 6.833073435345e+02 -3.389896126404e+03 1.125623825037e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 939524096 MDV= 812501659 LenX= 812501659 LenY= 812469534 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782590. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.52D-15 1.11D-09 XBig12= 7.37D+02 2.37D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.52D-15 1.11D-09 XBig12= 2.35D+02 3.31D+00. 87 vectors produced by pass 2 Test12= 7.52D-15 1.11D-09 XBig12= 9.63D-01 1.07D-01. 87 vectors produced by pass 3 Test12= 7.52D-15 1.11D-09 XBig12= 3.37D-04 1.90D-03. 58 vectors produced by pass 4 Test12= 7.52D-15 1.11D-09 XBig12= 5.10D-08 3.01D-05. 9 vectors produced by pass 5 Test12= 7.52D-15 1.11D-09 XBig12= 7.47D-12 5.01D-07. 2 vectors produced by pass 6 Test12= 7.52D-15 1.11D-09 XBig12= 1.52D-15 3.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 417 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.553 -1.053 145.860 0.053 -0.018 70.702 474.331 13.972 294.653 0.171 -0.069 107.493 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1183.400S 2018-03-19T18:20:43.000+01:00 -18.80191 -18.75067 -14.07033 -14.04745 -10.04814 -9.95734 -9.94554 -9.92223 -9.91939 -9.90747 -9.90506 -9.90391 -9.90131 -9.90093 -9.89738 -1.01274 -0.94173 -0.92681 -0.79818 -0.77249 -0.70656 -0.70076 -0.67991 -0.62856 -0.60499 -0.57301 -0.54976 -0.54257 -0.52092 -0.49150 -0.47202 -0.45191 -0.43868 -0.41142 -0.40156 -0.39883 -0.39185 -0.38249 -0.37617 -0.36580 -0.35989 -0.35140 -0.34851 -0.34726 -0.32304 -0.31038 -0.30940 -0.30450 -0.29968 -0.25278 -0.25135 -0.23955 -0.22939 -0.22106 -0.19477 -0.08473 -0.03416 -0.00966 0.00853 0.04278 0.05570 0.08358 0.09050 0.09885 0.10586 0.10805 0.11771 0.13448 0.13835 0.14114 0.14205 0.15698 0.16180 0.16188 0.16580 0.16602 0.18301 0.18859 0.19183 0.20341 0.22556 0.23796 0.23845 0.24904 0.25131 0.26555 0.26887 0.27563 0.28391 0.28663 0.29166 0.30018 0.30327 0.30462 0.31596 0.34059 0.34691 0.35092 0.35893 0.36461 0.36707 0.38095 0.38410 0.38839 0.39845 0.40981 0.41171 0.41578 0.43733 0.43977 0.45783 0.46738 0.48749 0.51264 0.53308 0.53789 0.54333 0.56667 0.57017 0.58183 0.59555 0.61451 0.63429 0.64461 0.67720 0.68225 0.72271 0.73210 0.75119 0.76025 0.80725 0.81739 0.82372 0.85407 0.86495 0.89114 0.90835 0.92121 0.94404 0.97223 0.98688 1.01111 1.01522 1.04938 1.06245 1.06312 1.06394 1.07858 1.07865 1.08467 1.13442 1.15438 1.20375 1.22152 1.23846 1.27282 1.30752 1.35424 1.37154 1.47757 1.53303 1.64680 1.70696 22.29883 22.35310 22.48744 22.52472 22.57758 22.60476 22.61597 22.62679 22.67323 22.70225 22.78604 31.42302 31.53214 41.50966 41.52711 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.312715 -0.235736 0.033029 -0.390517 0.325377 0.288908 -0.408612 -0.356658 -0.829236 -0.226927 -0.239264 -0.388042 -0.220959 -0.673052 0.315418 0.228980 0.282080 0.229983 0.234664 0.229973 0.228195 0.230762 0.217831 0.230179 0.230210 0.213671 0.228890 0.228896 0.304671 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N C C C C C C C C C C C -0.312715 -0.235736 0.033029 -0.085846 0.325377 0.288908 -0.179632 -0.074578 -0.134616 0.001268 -0.008502 -0.170212 0.239430 -0.001595 0.315418 0.00000 -1.05139236e-01 1.57476749e+00 4.72336953e-04 2.76553344e+02 -1.05271100e+00 1.45859831e+02 5.25103969e-02 -1.78846253e-02 7.07020304e+01 -34.3167 -2.2326 -0.0003 0.0004 0.0008 3.0122 9.6895 43.5119 49.5681 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -29.7845 43.5027 49.5607 52.8803 100.6370 132.7224 150.5920 158.8716 192.5796 206.0713 236.3179 248.7449 251.8615 323.7621 348.4165 368.7647 431.1184 459.2580 509.6012 532.9664 542.3150 629.0187 639.8862 688.7323 703.2475 731.0776 772.1377 783.5609 798.3525 835.7298 863.9655 885.5388 935.4734 967.0975 983.4792 988.1247 1002.4999 1029.8035 1044.3284 1046.7336 1089.0675 1109.3580 1125.2905 1139.6854 1164.1767 1174.8661 1199.3519 1249.5954 1250.6117 1294.6789 1337.3992 1358.9182 1385.1091 1398.0255 1400.9740 1436.6640 1463.1293 1471.6815 1476.5371 1477.6332 1485.2973 1489.2877 1512.1165 1565.3466 1588.3828 1614.6663 1689.8112 2973.2684 2995.7558 3000.6196 3008.7650 3049.1775 3066.4849 3085.9095 3092.7104 3107.0228 3121.4166 3136.4014 3152.6545 3167.5926 3401.8712 2.2893 4.0271 4.4848 5.2923 3.2481 4.4192 3.7332 1.0787 3.2204 4.9589 2.9967 1.2136 5.6076 4.0796 3.6930 3.9388 4.1525 2.8566 5.6294 3.2289 5.3539 6.1473 1.1874 11.0284 6.7817 2.4518 1.3920 4.8764 1.0946 4.0145 3.8321 1.3046 1.5058 1.3934 3.3839 1.9879 1.3429 2.7242 1.5518 2.1085 3.9662 2.2151 2.7943 1.4698 2.5399 1.0710 2.1280 1.1281 2.2071 1.5167 1.6280 1.4262 3.2621 1.2678 1.3020 2.1758 1.0409 1.9548 1.0679 1.0459 1.2469 1.1101 1.9126 6.3882 5.6177 6.2318 10.6550 1.0385 1.0357 1.0860 1.0581 1.0977 1.1068 1.0974 1.0985 1.1026 1.0867 1.0894 1.0943 1.0999 1.0751 0.0012 0.0045 0.0065 0.0087 0.0194 0.0459 0.0499 0.0160 0.0704 0.1241 0.0986 0.0442 0.2096 0.2520 0.2641 0.3156 0.4547 0.3550 0.8613 0.5404 0.9277 1.4330 0.2865 3.0822 1.9761 0.7721 0.4890 1.7640 0.4111 1.6520 1.6853 0.6028 0.7764 0.7679 1.9284 1.1436 0.7952 1.7022 0.9971 1.3611 2.7716 1.6061 2.0848 1.1248 2.0282 0.8710 1.8035 1.0379 2.0338 1.4978 1.7156 1.5518 3.6874 1.4600 1.5056 2.6460 1.3129 2.4945 1.3717 1.3454 1.6208 1.4506 2.5766 9.2225 8.3507 9.5725 17.9258 5.4092 5.4763 5.7608 5.6433 6.0129 6.1320 6.1571 6.1903 6.2715 6.2380 6.3137 6.4080 6.5023 7.3305 0.0000 0.1592 1.0855 7.2288 2.2994 5.9765 1.3508 2.7646 0.0716 0.7583 26.3596 1.3636 9.6413 0.1626 9.3250 4.7379 7.7524 8.8929 2.4493 0.1545 0.1774 4.0167 84.7131 27.6165 7.3439 20.1338 53.0437 6.1343 4.0626 4.1953 12.9271 0.2387 30.1951 5.0199 134.8510 47.8529 0.8465 187.8792 7.1253 29.4075 90.2213 73.8631 107.2798 5.0509 646.2520 0.3567 35.2790 0.0161 18.6067 3.8857 35.3918 2.9311 14.9779 32.6652 7.0675 9.9211 12.0390 38.1639 15.8175 13.6153 46.3914 12.6499 313.2685 8.8216 0.0041 8.2229 400.1387 23.4267 23.6803 58.9154 27.4618 21.4314 8.9762 23.2389 32.5232 47.2646 9.6213 16.0636 19.9980 24.3192 5.4787 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.05 0.00 0.00 -0.07 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 0.01 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