Gaussian 09 GINC-KIMIK2033 CBGUSER 000222965 EM64L-G09RevD.01 4-Dec-2017 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:13,15,10,11,12,8,9,14,5,6,7,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:29O1O1NNC3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHH/rB:;;;;s4s5;s1s3s5;s5;s6;s3;s8;s9s11;s10;s2s4;s14;s8;s10;s10;s9;s3;s4;s11;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14327.inp" -scrdir="/scratch/" chk=000222965.chk nprocshared=4 mem=7GB #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 000222965 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 2 3 3 3 4 4 4 5 5 5 6 8 8 9 9 10 10 10 11 11 12 13 13 13 14 15 15 15 7 14 7 10 20 6 14 21 6 7 8 9 11 16 12 19 13 17 18 12 22 23 24 25 26 15 27 28 29 1.235 1.214 1.3906 1.4851 1.0135 1.4176 1.4183 1.0494 1.4216 1.4877 1.4083 1.4158 1.3881 1.0913 1.3856 1.0979 1.526 1.1192 1.1133 1.4059 1.0871 1.0915 1.0982 1.0973 1.0953 1.5017 1.0996 1.0993 1.1026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A48 7 7 10 6 6 14 6 6 7 4 4 5 1 1 3 5 5 11 6 6 12 3 3 3 13 13 17 8 8 12 9 9 11 10 10 10 24 24 25 2 2 4 14 14 14 27 27 28 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 10 20 20 14 21 21 7 8 8 5 9 9 3 5 5 11 16 16 12 19 19 13 17 18 17 18 18 12 22 22 11 23 23 24 25 26 25 26 26 4 15 15 27 28 29 28 29 29 121.0549 121.847 116.5772 126.5381 115.5199 117.9308 120.7814 118.6809 120.5315 119.3253 121.2549 119.4155 119.361 123.1029 117.4554 121.4044 119.5697 119.0228 120.3272 119.5992 120.0731 111.2502 108.9502 108.321 110.3944 110.7746 107.0241 119.5065 120.5459 119.9475 120.5531 119.7992 119.6459 111.5345 110.7356 112.4771 107.0269 107.484 107.3177 122.8228 123.9659 113.2111 112.4121 112.521 109.9722 107.4601 107.0863 107.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D57 D58 D59 D60 D61 10 10 20 20 7 7 7 20 20 20 14 14 21 21 6 6 21 21 7 7 8 8 6 6 8 8 6 6 7 7 4 4 5 5 5 5 16 16 6 6 19 19 3 3 3 17 17 17 18 18 18 8 8 22 22 2 2 2 4 4 4 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 14 7 7 7 7 10 10 10 10 10 10 6 6 6 6 14 14 14 14 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 15 15 15 15 15 15 1 5 1 5 13 17 18 13 17 18 5 9 5 9 2 15 2 15 4 9 4 9 1 3 1 3 11 16 11 16 12 19 12 19 12 22 12 22 11 23 11 23 24 25 26 24 25 26 24 25 26 9 23 9 23 27 28 29 27 28 29 -7.5024 175.6632 -178.9398 4.2258 -114.2901 7.6381 123.7275 57.5799 179.5081 -64.4024 -171.4077 9.3609 9.8388 -169.3927 0.8847 -179.2889 179.6116 -0.562 3.8624 -176.8918 -175.2348 4.0109 -25.8196 150.8867 153.2609 -30.0327 -2.7673 176.595 178.1331 -2.5046 176.6277 -3.1261 -2.603 177.6431 0.0357 179.9697 -179.3299 0.6041 -0.16 -179.6706 179.5927 0.0821 59.8345 178.9117 -61.0162 -61.2513 57.8259 177.8979 -179.618 -60.5408 59.5312 1.4644 -179.0242 -178.47 1.0414 -119.0546 119.455 0.157 61.1213 -60.3691 -179.6671 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 174 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= 6388 LenP2D= 21221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.84D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00416 0.00553 0.00665 0.00981 0.01414 0.01455 0.01609 0.01764 0.01783 0.01811 0.02033 0.02055 0.02105 0.02142 0.02146 0.02194 0.03085 0.04153 0.04271 0.05336 0.05497 0.05679 0.05696 0.07268 0.07471 0.09434 0.12755 0.14658 0.15349 0.15535 0.15998 0.15999 0.16001 0.16003 0.16006 0.16020 0.16115 0.16127 0.16466 0.21986 0.22006 0.22080 0.22258 0.22958 0.24176 0.24531 0.24964 0.25103 0.26165 0.29747 0.31570 0.31747 0.32256 0.33372 0.33502 0.33734 0.33777 0.33833 0.33962 0.33990 0.34010 0.34353 0.34638 0.34725 0.35166 0.36829 0.37043 0.39988 0.41080 0.41936 0.42957 0.44155 0.45103 0.45850 0.46555 0.48049 0.52562 0.72867 0.83355 0.93086 RFO step: Lambda=-1.61418306D-07. 1 2 3 0.00102685 0.00000141 0.00000000 0.00000135 0.00000014 0.00000014 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 A48 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 D57 D58 D59 D60 D61 2.43818 2.39612 2.60823 2.78578 1.92753 2.66568 2.64003 1.97431 2.72718 2.83780 2.68740 2.69354 2.65733 2.07263 2.65649 2.06244 2.91527 2.08300 2.09320 2.67545 2.06850 2.07052 2.08581 2.08839 2.09056 2.88752 2.08917 2.08901 2.07760 2.14393 2.07980 2.05912 2.24697 1.95843 2.07732 2.10471 2.06703 2.11145 2.07015 2.13014 2.08288 2.09499 2.13453 2.05351 2.12670 2.09465 2.06107 2.10144 2.06220 2.11952 1.96045 1.85485 1.90582 1.93467 1.92432 1.88085 2.07808 2.09910 2.10596 2.10887 2.07967 2.09453 1.93100 1.91996 1.94975 1.89060 1.89060 1.88017 2.17446 2.13607 1.97265 1.93712 1.93729 1.89959 1.87872 1.90520 1.90548 -0.07101 3.08889 3.04213 -0.08116 -2.05308 0.06536 2.08975 1.11665 -3.04810 -1.02371 -3.07013 0.07556 0.10501 -3.03249 0.01428 -3.12945 3.12036 -0.02337 0.05736 -3.08822 -3.08022 0.05739 -0.27474 2.84810 2.86273 -0.29761 -0.04163 3.05734 3.10399 -0.08022 3.10375 -0.03106 -0.03372 3.11466 0.00090 3.13193 -3.09887 0.03216 -0.00775 -3.13277 3.12683 0.00181 1.05077 3.13898 -1.05703 -1.02133 1.06688 -3.12913 -3.10254 -1.01433 1.07284 0.02448 -3.13382 -3.10650 0.01838 -2.10471 2.08988 -0.00764 1.03896 -1.04962 3.13604 -0.00010 -0.00008 0.00004 0.00000 -0.00002 0.00001 -0.00002 0.00006 -0.00004 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00005 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00004 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00005 0.00005 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00005 0.00003 -0.00003 0.00004 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00003 -0.00005 -0.00006 -0.00004 -0.00002 0.00003 0.00003 -0.00002 0.00001 0.00002 -0.00003 -0.00003 -0.00002 0.00001 0.00004 0.00000 0.00003 0.00000 0.00004 -0.00001 0.00001 -0.00003 0.00000 0.00003 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00003 -0.00002 -0.00005 0.00007 -0.00007 0.00002 0.00005 -0.00008 0.00006 0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00005 0.00007 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00004 -0.00002 -0.00003 -0.00004 0.00003 0.00014 -0.00002 -0.00040 -0.00057 0.00009 0.00008 0.00006 0.00063 0.00062 0.00060 0.00019 0.00001 0.00020 0.00003 -0.00076 0.00096 -0.00078 0.00094 -0.00003 0.00013 -0.00006 0.00011 -0.00086 -0.00069 -0.00084 -0.00067 -0.00005 -0.00016 -0.00007 -0.00018 0.00008 0.00004 -0.00010 -0.00013 -0.00003 -0.00005 0.00008 0.00006 0.00002 0.00001 0.00005 0.00004 0.00002 0.00004 0.00006 0.00005 0.00006 0.00008 0.00006 0.00007 0.00009 0.00004 0.00005 0.00006 0.00008 0.00168 0.00167 0.00162 0.00000 -0.00001 -0.00006 -0.00001 -0.00011 -0.00002 0.00004 -0.00003 -0.00002 0.00006 0.00012 -0.00001 -0.00005 -0.00009 -0.00002 -0.00008 -0.00002 -0.00009 0.00003 -0.00003 0.00006 0.00001 -0.00008 -0.00004 -0.00002 -0.00006 -0.00003 -0.00007 -0.00004 -0.00006 -0.00003 -0.00004 0.00001 0.00013 -0.00012 0.00000 0.00009 -0.00009 0.00010 -0.00005 -0.00006 0.00014 -0.00012 -0.00001 -0.00003 -0.00008 0.00011 0.00006 0.00015 -0.00020 0.00004 0.00001 -0.00005 -0.00006 0.00010 0.00000 0.00002 -0.00003 -0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00003 0.00000 0.00005 -0.00002 0.00003 -0.00004 0.00000 -0.00004 -0.00003 0.00000 0.00003 0.00015 -0.00017 -0.00001 0.00005 0.00008 -0.00010 0.00000 0.00013 0.00089 0.00101 -0.00062 -0.00058 -0.00054 -0.00150 -0.00145 -0.00142 -0.00049 -0.00028 -0.00094 -0.00073 -0.00061 -0.00048 -0.00013 -0.00001 -0.00041 -0.00062 -0.00009 -0.00030 0.00129 0.00117 0.00097 0.00084 0.00012 0.00027 0.00044 0.00059 0.00007 -0.00002 0.00028 0.00020 0.00008 0.00013 -0.00008 -0.00002 -0.00008 -0.00007 0.00001 0.00002 0.00005 0.00003 -0.00001 -0.00004 -0.00007 -0.00010 -0.00002 -0.00004 -0.00008 -0.00010 -0.00011 -0.00015 -0.00016 -0.00275 -0.00281 -0.00257 -0.00287 -0.00292 -0.00269 -0.00003 -0.00008 0.00001 0.00002 -0.00002 -0.00001 0.00004 0.00009 -0.00003 -0.00004 -0.00005 -0.00002 -0.00005 -0.00002 -0.00006 0.00002 -0.00002 0.00004 0.00001 -0.00005 -0.00003 -0.00002 -0.00004 -0.00002 -0.00005 -0.00004 -0.00003 -0.00002 -0.00003 0.00000 0.00010 -0.00009 -0.00002 0.00004 -0.00002 0.00003 -0.00003 0.00000 0.00006 -0.00006 0.00000 -0.00002 -0.00008 0.00010 0.00003 0.00010 -0.00013 0.00002 0.00001 -0.00003 -0.00004 0.00007 0.00000 0.00001 -0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00001 0.00003 0.00000 0.00002 -0.00003 0.00000 -0.00002 -0.00003 -0.00001 0.00004 0.00017 -0.00013 -0.00003 0.00003 0.00004 -0.00008 0.00015 0.00010 0.00049 0.00045 -0.00053 -0.00049 -0.00048 -0.00087 -0.00083 -0.00082 -0.00031 -0.00027 -0.00074 -0.00070 -0.00136 0.00048 -0.00091 0.00094 -0.00044 -0.00048 -0.00015 -0.00019 0.00043 0.00047 0.00013 0.00018 0.00008 0.00011 0.00037 0.00040 0.00014 0.00003 0.00018 0.00007 0.00005 0.00008 0.00001 0.00004 -0.00006 -0.00006 0.00006 0.00006 0.00007 0.00006 0.00005 0.00001 -0.00001 -0.00002 0.00004 0.00002 0.00001 -0.00006 -0.00005 -0.00009 -0.00008 -0.00108 -0.00114 -0.00095 -0.00287 -0.00293 -0.00274 2.43815 2.39604 2.60824 2.78580 1.92751 2.66568 2.64007 1.97440 2.72715 2.83776 2.68735 2.69352 2.65728 2.07261 2.65643 2.06246 2.91525 2.08304 2.09322 2.67539 2.06848 2.07050 2.08576 2.08837 2.09050 2.88748 2.08914 2.08898 2.07757 2.14393 2.07990 2.05903 2.24695 1.95848 2.07730 2.10474 2.06700 2.11144 2.07021 2.13009 2.08288 2.09497 2.13445 2.05362 2.12673 2.09475 2.06095 2.10146 2.06221 2.11949 1.96041 1.85491 1.90583 1.93468 1.92430 1.88083 2.07808 2.09908 2.10597 2.10885 2.07968 2.09453 1.93103 1.91996 1.94977 1.89058 1.89059 1.88015 2.17443 2.13606 1.97269 1.93729 1.93716 1.89956 1.87875 1.90524 1.90541 -0.07086 3.08899 3.04261 -0.08071 -2.05361 0.06487 2.08927 1.11578 -3.04893 -1.02453 -3.07044 0.07529 0.10427 -3.03319 0.01292 -3.12897 3.11946 -0.02243 0.05692 -3.08870 -3.08037 0.05720 -0.27431 2.84858 2.86287 -0.29743 -0.04156 3.05746 3.10436 -0.07981 3.10389 -0.03103 -0.03353 3.11472 0.00095 3.13200 -3.09886 0.03220 -0.00781 -3.13284 3.12689 0.00187 1.05084 3.13904 -1.05699 -1.02133 1.06687 -3.12915 -3.10251 -1.01431 1.07285 0.02443 -3.13387 -3.10659 0.01830 -2.10579 2.08874 -0.00859 1.03609 -1.05256 3.13330 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000022 0.005636 0.001027 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.429779e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 3 4 4 4 5 5 5 6 8 8 9 9 10 10 10 11 11 12 13 13 13 14 15 15 15 7 14 7 10 20 6 14 21 6 7 8 9 11 16 12 19 13 17 18 12 22 23 24 25 26 15 27 28 29 1.2902 1.268 1.3802 1.4742 1.02 1.4106 1.397 1.0448 1.4432 1.5017 1.4221 1.4254 1.4062 1.0968 1.4058 1.0914 1.5427 1.1023 1.1077 1.4158 1.0946 1.0957 1.1038 1.1051 1.1063 1.528 1.1055 1.1055 1.0994 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 7 7 10 6 6 14 6 6 7 4 4 5 1 1 3 5 5 11 6 6 12 3 3 3 13 13 17 8 8 12 9 9 11 10 10 10 24 24 25 2 2 4 14 14 14 27 27 28 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 10 20 20 14 21 21 7 8 8 5 9 9 3 5 5 11 16 16 12 19 19 13 17 18 17 18 18 12 22 22 11 23 23 24 25 26 25 26 26 4 15 15 27 28 29 28 29 29 122.8379 119.1637 117.9791 128.7419 112.21 119.0215 120.5907 118.4319 120.9769 118.6111 122.0483 119.3402 120.0341 122.2995 117.6577 121.8512 120.0146 118.0908 120.4037 118.1553 121.4398 112.3254 106.2749 109.1956 110.8482 110.2553 107.7647 119.0649 120.2694 120.6628 120.8293 119.1562 120.0077 110.6381 110.0054 111.7123 108.3235 108.3232 107.7259 124.5875 122.3876 113.0247 110.9889 110.9983 108.8385 107.6428 109.1599 109.1762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 10 10 20 20 7 7 7 20 20 20 14 14 21 21 6 6 21 21 7 7 8 8 6 6 8 8 6 6 7 7 4 4 5 5 5 5 16 16 6 6 19 19 3 3 3 17 17 17 18 18 18 8 8 22 22 2 2 2 4 4 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 7 7 7 7 10 10 10 10 10 10 6 6 6 6 14 14 14 14 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 15 15 15 15 15 1 5 1 5 13 17 18 13 17 18 5 9 5 9 2 15 2 15 4 9 4 9 1 3 1 3 11 16 11 16 12 19 12 19 12 22 12 22 11 23 11 23 24 25 26 24 25 26 24 25 26 9 23 9 23 27 28 29 27 28 -4.0684 176.9803 174.3011 -4.6501 -117.633 3.7449 119.7338 63.9791 -174.643 -58.654 -175.9055 4.3293 6.0165 -173.7488 0.8184 -179.3041 178.7835 -1.339 3.2864 -176.9418 -176.4834 3.2883 -15.7415 163.1844 164.0225 -17.0517 -2.3854 175.1729 177.8457 -4.5961 177.8318 -1.7797 -1.9318 178.4567 0.0515 179.4461 -177.5519 1.8427 -0.4441 -179.4948 179.1544 0.1038 60.2044 179.8502 -60.5636 -58.5181 61.1278 -179.2861 -177.7627 -58.1169 61.4693 1.4027 -179.5547 -177.9895 1.0531 -120.5911 119.7415 -0.4378 59.5283 -60.1391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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:13,15,10,11,12,8,9,14,5,6,7,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:29O1O1NNC3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHH/rB:;;;;s4s5;s1s3s5;s5;s6;s3;s8;s9s11;s10;s2s4;s14;s8;s10;s10;s9;s3;s4;s11;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.991427 0.000000 2.267858 6.346619 0.000000 2.686078 2.313437 4.187967 0.000000 2.396973 4.323057 2.460684 2.450353 0.000000 2.938996 2.922745 3.715750 1.417552 1.421572 0.000000 1.234991 5.107522 1.390627 2.878770 1.487739 2.529609 0.000000 3.614465 5.268511 2.914227 3.727102 1.408335 2.434330 2.515071 0.000000 4.342189 2.795129 4.863848 2.469117 2.449966 1.415796 3.819322 2.794164 0.000000 2.773427 7.430867 1.485100 5.193675 3.846005 5.001236 2.504015 4.362286 6.248286 0.000000 4.806666 5.199620 4.274435 4.231436 2.438781 2.815213 3.797114 1.388127 2.424268 5.736602 0.000000 5.093733 4.115765 5.080536 3.731016 2.814500 2.430137 4.301837 2.413683 1.385624 6.547517 1.405908 0.000000 3.847186 8.616945 2.485385 6.343745 4.714232 6.002993 3.525515 4.908539 7.162683 1.526041 6.258506 7.264973 0.000000 3.959111 1.214028 5.554510 1.418280 3.791889 2.532762 4.276405 4.964007 3.003472 6.500255 5.213825 4.388120 7.707499 0.000000 4.285425 2.401283 6.192964 2.438338 4.862896 3.806768 4.953195 6.165265 4.479289 6.857097 6.590377 5.858124 8.104941 1.501714 0.000000 3.889979 6.312381 2.630310 4.608987 2.165953 3.425227 2.723455 1.091336 3.885249 3.949575 2.141927 3.399293 4.220088 5.921114 7.026559 0.000000 2.307633 7.161843 2.130190 4.898338 4.054952 5.001347 2.573712 4.853404 6.355639 1.119214 6.222428 6.861790 2.184451 6.120139 6.256865 4.622701 0.000000 3.529528 7.857194 2.117628 5.729738 4.480618 5.570131 3.232516 4.969689 6.779397 1.113286 6.286810 7.076590 2.184809 6.956065 7.274249 4.564642 1.794892 0.000000 5.042974 2.063670 5.822219 2.706473 3.444261 2.178420 4.703527 3.892084 1.097933 7.155072 3.419684 2.156408 8.142081 2.678496 4.161139 4.983162 7.163241 7.654802 0.000000 3.187225 6.743087 1.013506 4.736345 2.652580 3.996382 2.109123 2.613678 4.925744 2.139987 3.887972 4.878492 2.769559 6.092907 6.893705 2.088869 3.026591 2.519521 5.948550 0.000000 1.854954 3.222765 3.738035 1.049402 2.589180 2.095822 2.437683 3.981626 3.375943 4.510457 4.766515 4.517497 5.673278 2.122983 2.542388 4.681648 4.053481 5.087772 3.734299 4.467259 0.000000 5.740446 6.196436 4.931784 5.317833 3.424139 3.902071 4.668669 2.154627 3.405321 6.348693 1.087063 2.164294 6.686155 6.279256 7.670171 2.470160 6.952488 6.870841 4.311299 4.373868 5.834194 0.000000 6.169766 4.534751 6.140101 4.613664 3.905890 3.419152 5.393035 3.400766 2.148140 7.614711 2.164719 1.091490 8.298530 5.045194 6.540642 4.296019 7.950919 8.118046 2.478234 5.874248 5.479282 2.488538 0.000000 3.718137 8.467935 2.761591 6.186812 4.557908 5.823006 3.469045 4.717958 6.951009 2.182906 6.035992 7.035640 1.098177 7.563365 7.982443 4.045793 2.547881 3.107181 7.928597 3.102241 5.522829 6.456030 8.056750 0.000000 4.539130 9.440297 3.438787 7.147662 5.713930 6.945513 4.427123 5.991346 8.160976 2.172207 7.348898 8.328398 1.097259 8.465154 8.710680 5.317302 2.513577 2.533621 9.108814 3.788511 6.384695 7.782877 9.372021 1.765123 0.000000 4.587960 9.086352 2.783551 6.883533 4.970992 6.345638 4.005212 4.876096 7.372110 2.192410 6.142334 7.282144 1.095338 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4.237627 0.000000 2.447532 4.422712 2.466637 2.454027 0.000000 2.946779 3.000181 3.771132 1.410619 1.443161 0.000000 1.290230 5.193210 1.380214 2.884295 1.501697 2.558044 0.000000 3.711756 5.385707 2.897035 3.742352 1.422110 2.461585 2.544765 0.000000 4.367123 2.896524 4.924497 2.480991 2.475928 1.425358 3.855698 2.819584 0.000000 2.829235 7.579711 1.474172 5.244147 3.856034 5.052303 2.506957 4.354960 6.302757 0.000000 4.908809 5.332683 4.291719 4.262478 2.471922 2.852727 3.845065 1.406197 2.453676 5.754084 0.000000 5.160103 4.241602 5.124355 3.757903 2.844607 2.456807 4.345796 2.432318 1.405755 6.586592 1.415786 0.000000 3.944141 8.720162 2.506167 6.370178 4.773333 6.066626 3.578386 4.992139 7.238328 1.542696 6.357153 7.354542 0.000000 3.829529 1.267972 5.605841 1.397044 3.795123 2.531434 4.260151 4.987351 3.044793 6.540060 5.266243 4.448289 7.697460 0.000000 4.086180 2.453196 6.196592 2.440580 4.852536 3.816063 4.897211 6.179852 4.543547 6.842090 6.648779 5.937540 8.016837 1.528011 0.000000 4.022879 6.434931 2.589315 4.633401 2.187644 3.461029 2.765800 1.096789 3.915219 3.929330 2.152390 3.416807 4.321840 5.946849 7.035945 0.000000 2.312857 7.226791 2.073396 4.897101 4.028057 5.002171 2.534593 4.829312 6.361608 1.102278 6.218754 6.864579 2.192101 6.090165 6.171831 4.606066 0.000000 3.559913 8.092471 2.115161 5.828560 4.471477 5.637404 3.214664 4.902380 6.844654 1.107676 6.251548 7.096046 2.188617 7.077817 7.357064 4.452692 1.785221 0.000000 5.024003 2.146231 5.878619 2.699188 3.455147 2.165846 4.720185 3.910849 1.091399 7.202884 3.449950 2.183534 8.194406 2.718618 4.236945 5.006455 7.154975 7.733092 0.000000 3.222852 6.902974 1.020007 4.757199 2.613065 4.015527 2.077858 2.527402 4.947931 2.150461 3.845624 4.874681 2.857475 6.132286 6.896002 1.953463 2.990628 2.508663 5.974285 0.000000 1.719948 3.273356 3.691652 1.044759 2.517221 2.048300 2.358574 3.928331 3.358812 4.485534 4.740776 4.502340 5.622664 2.111739 2.549743 4.635601 4.000237 5.107172 3.716311 4.391057 0.000000 5.857241 6.342406 4.935870 5.356393 3.460103 3.947046 4.718157 2.174236 3.446077 6.352105 1.094605 2.187072 6.787322 6.343160 7.739001 2.474688 6.944420 6.802405 4.358496 4.316069 5.813169 0.000000 6.235552 4.652897 6.193160 4.639811 3.940244 3.443806 5.441315 3.427715 2.162737 7.661140 2.180949 1.095671 8.396641 5.111719 6.634765 4.321417 7.958735 8.146250 2.508965 5.883557 5.470689 2.522050 0.000000 3.817342 8.480208 2.781248 6.158496 4.641648 5.870068 3.539041 4.881470 7.020592 2.190554 6.206907 7.157168 1.103761 7.466532 7.788689 4.272082 2.533342 3.106797 7.953912 3.212372 5.421604 6.655542 8.186988 0.000000 4.630946 9.539225 3.453161 7.179097 5.773941 7.011883 4.477441 6.074789 8.239446 2.183514 7.449104 8.420651 1.105130 8.454188 8.615397 5.417446 2.541008 2.515525 9.163343 3.860722 6.348223 7.885660 9.472844 1.790689 0.000000 4.681353 9.219777 2.801464 6.914884 5.010917 6.403335 4.044547 4.921406 7.438649 2.206012 6.204473 7.349243 1.106275 8.286711 8.760662 4.067352 3.119341 2.563249 8.457740 2.744830 6.280875 6.466644 8.337231 1.791614 1.785949 0.000000 3.890018 3.180147 6.137421 2.734146 4.967059 4.090595 4.847990 6.311164 4.945338 6.666409 6.886896 6.291798 7.697274 2.183392 1.105542 7.086876 5.913486 7.299426 4.752173 6.918005 2.571245 7.966274 7.043035 7.352894 8.248119 8.511269 0.000000 3.876524 3.175730 5.940292 2.738720 4.944221 4.100414 4.758470 6.319344 4.990244 6.444049 6.925809 6.343515 7.725593 2.183444 1.105455 7.098584 5.731143 6.826558 4.813011 6.677976 2.593868 8.017389 7.111148 7.633387 8.243972 8.494538 1.784675 0.000000 5.185226 2.562388 7.274158 3.363582 5.815044 4.656045 5.967743 7.087475 5.149849 7.934621 7.416956 6.554453 9.115864 2.151380 1.099418 7.996857 7.256456 8.424535 4.630190 7.944947 3.621640 8.492173 7.122253 8.876884 9.706020 9.857596 1.796882 1.796991 0.000000 0.8202014 0.3829585 0.2656744 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= 173 173 173 173 173 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 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= 6378 LenP2D= 21150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.18D-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= 173 173 173 173 173 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -686.329369201862 -686.257585997877 0.071783203984 -686.562826343885 -0.305240346008 -686.619067490469 -0.056241146583 -686.675115896566 -0.056048406097 -686.678600298635 -0.003484402069 -686.679412028795 -0.000811730160 -686.679477044755 -0.000065015960 -686.679488454926 -0.000011410171 -686.679440109564 0.000048345362 -686.679439970809 0.000000138755 -686.679440332049 -0.000000361240 -686.679440375558 -0.000000043508 -686.679440387895 -0.000000012337 -686.679440389871 -0.000000001976 -686.679440389903 -0.000000000033 -686.679440389905 -0.000000000002 -686.679440390 17 6.839162370136e+02 -3.523399428742e+03 1.192040734286e+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= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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. 1.78690256e+00 3.11073704e-01 -8.18808062e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 -0.017142574 -0.063877241 0.012576639 -0.062121515 0.039746043 -0.011890561 0.003924606 -0.011206144 0.005089864 0.001172305 -0.011010154 -0.001393163 0.004881435 0.000740168 0.001024556 -0.007360068 -0.015195317 -0.000295459 0.019166386 0.050145135 -0.016093567 0.010183475 -0.001487343 -0.002199026 -0.017033123 -0.006818735 -0.002509165 -0.006197938 -0.004295528 -0.006612733 -0.002769205 0.012733811 0.002099834 0.000818060 0.012598846 0.001418986 0.004566920 -0.001794648 0.005120354 0.063252113 -0.024901101 0.012452586 -0.007157487 -0.017346197 -0.002480243 0.003429321 0.000704875 0.001414563 -0.000709652 0.012108273 -0.001850960 -0.000234583 -0.000200004 0.003257900 0.006452420 -0.000476538 0.000624931 -0.002367785 0.006217549 -0.002323978 -0.005011617 0.011445627 -0.000115730 0.002165609 0.004869782 0.001365005 -0.002331093 0.001463920 0.000276279 -0.003272566 -0.000301487 0.003308434 0.004081595 -0.003761626 -0.001512190 0.002366570 0.006569316 -0.002570654 0.002820305 -0.000013442 0.003792016 0.004307434 0.000361585 -0.002222140 0.000120651 0.002980577 0.000247621 0.063877241 0.015371449 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -686.691761927965 -686.691781773956 -0.000019845991 -686.691781620150 0.000000153806 -686.691781825852 -0.000000205703 -686.691781849803 -0.000000023950 -686.691781853590 -0.000000003787 -686.691781853811 -0.000000000221 -686.691781853850 -0.000000000039 -686.691781853839 0.000000000011 -686.691781854 9 6.833322648695e+02 -3.507777671481e+03 1.184514211664e+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= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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 -18.748257 -18.733342 -14.039586 -14.023306 -10.018537 -10.001814 -9.964405 -9.943519 -9.932536 -9.924779 -9.915785 -9.912926 -9.903086 -9.901856 -9.894724 -0.959440 -0.943768 -0.859468 -0.851889 -0.780431 -0.713192 -0.696085 -0.683505 -0.654026 -0.602171 -0.578632 -0.565355 -0.550305 -0.515637 -0.494399 -0.464851 -0.444102 -0.427662 -0.420131 -0.410736 -0.402180 -0.398349 -0.388830 -0.379968 -0.367370 -0.361868 -0.352393 -0.343664 -0.339164 -0.334788 -0.330061 -0.322727 -0.314905 -0.311962 -0.270059 -0.239250 -0.228532 -0.224607 -0.198067 -0.196386 -0.081928 -0.051993 -0.002330 0.003630 0.043205 0.080391 0.093099 0.098785 0.105659 0.106548 0.116997 0.125731 0.137613 0.138275 0.145471 0.156524 0.159016 0.162097 0.175982 0.184849 0.187522 0.189690 0.191097 0.200959 0.210379 0.221650 0.232987 0.237659 0.245731 0.250830 0.257458 0.262122 0.272239 0.279982 0.289732 0.292191 0.298187 0.299118 0.310236 0.315579 0.327604 0.347777 0.353223 0.359101 0.363354 0.373911 0.381951 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6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13247 0.85928 0.96111 0.88326 1.27256 1.03747 1.08132 0.46020 0.24198 0.42661 1.13252 0.85920 0.97263 0.86136 1.11147 1.24905 1.01794 0.28916 0.38008 0.39122 1.15915 0.83118 0.82437 0.71009 0.96722 0.98216 1.16212 0.11267 0.16663 0.46336 1.15914 0.83107 0.82359 0.76078 1.01403 0.98615 1.12409 0.14402 0.14902 0.45892 1.17427 0.81391 0.74278 0.49521 0.89047 0.89930 0.83495 -0.11098 -0.07479 0.23417 1.17441 0.81392 0.76421 0.35688 0.93036 0.84618 0.78380 -0.11396 -0.06411 0.18835 1.17454 0.81396 0.78826 0.24370 0.86744 0.87336 0.74329 0.04748 0.05988 0.16498 1.17438 0.81402 0.75082 0.55628 0.93380 0.90923 0.77020 0.15648 0.01411 0.23892 1.17435 0.81405 0.75304 0.55236 0.96495 0.90042 0.76143 0.18051 0.01275 0.22965 1.17430 0.81433 0.73244 0.62255 0.82732 0.89049 0.91930 0.06284 0.16170 0.13885 1.17438 0.81416 0.75137 0.53242 0.91057 0.92887 0.77703 0.00304 0.14328 0.24495 1.17443 0.81409 0.75791 0.53936 0.92655 0.93074 0.74011 0.03450 0.06997 0.23296 1.17426 0.81439 0.72717 0.67524 0.89257 0.91825 0.89477 0.16616 0.21200 0.17777 1.17459 0.81417 0.79433 0.25465 0.82986 0.91072 0.72373 0.08544 0.05042 0.16401 1.17419 0.81429 0.72552 0.72314 0.95167 0.86058 0.92656 0.25165 0.15021 0.21006 0.51890 0.28153 0.50677 0.22840 0.51406 0.26675 0.50326 0.18064 0.49694 0.19707 0.46172 0.15245 0.51560 0.25369 0.51517 0.25214 0.50889 0.25568 0.50861 0.26823 0.51052 0.28603 0.50475 0.25467 0.50484 0.25436 0.50587 0.23668 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 -0.356254 -0.264616 -0.378947 -0.450813 0.100697 0.319982 0.223121 -0.318235 -0.343519 -0.344107 -0.280074 -0.220627 -0.652585 0.198086 -0.787875 0.199566 0.264833 0.219195 0.316105 0.305986 0.385827 0.230712 0.232687 0.235422 0.223154 0.203449 0.240576 0.240803 0.257453 0.00000 2.16433780e+00 5.73218598e-01 -4.80408186e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5012 1.4570 -0.1221 5.6922 -88.5722 -79.0213 -91.4589 2.6408 -3.4441 2.0188 -2.2214 7.3295 -5.1081 2.6408 -3.4441 2.0188 131.1621 44.4993 13.4362 -20.4599 18.3993 7.3965 3.8390 2.7216 8.1659 -2.1190 -3616.4488 -1558.4867 -190.4318 -117.0755 -145.4016 19.3360 -83.5684 -74.4105 -125.4186 -764.9604 -624.9228 -323.3727 -35.6509 -21.3578 -1.0525 0 -686.6917819 8.089E-9 4.223E-5 -1.6515563,5.4492989,-3.7977426,1.9633815,-2.560636,1.5009089 C01 [X(C11H14N2O2)] 2.1643378 0.5732186 -0.0480408 @ 0.000013583 0.000099374 0.000018514 0.000060116 -0.000049104 0.000072375 0.000044232 0.000023285 0.000022920 -0.000079441 0.000003157 0.000113484 -0.000045963 -0.000017384 -0.000013166 0.000019586 0.000050739 -0.000001738 -0.000051435 -0.000072270 -0.000007349 0.000009239 -0.000013659 0.000001114 0.000032079 -0.000015576 0.000009136 -0.000007831 0.000023902 0.000007060 -0.000034749 -0.000014800 0.000000371 0.000027351 -0.000000393 -0.000004976 0.000001087 0.000025284 0.000008729 -0.000010385 0.000036395 -0.000260930 -0.000003355 0.000015935 0.000107690 -0.000023923 0.000007315 0.000001458 0.000001440 -0.000016679 -0.000000555 0.000006002 -0.000010080 -0.000009965 -0.000009810 0.000003608 -0.000007698 0.000007349 -0.000017876 -0.000007927 0.000059120 -0.000030264 -0.000014844 -0.000001920 -0.000012004 -0.000010128 0.000002346 -0.000009088 -0.000003832 0.000015267 0.000006031 -0.000021653 -0.000005533 0.000011143 0.000006221 -0.000015027 -0.000028256 0.000007132 0.000005231 -0.000021198 -0.000026280 -0.000026025 0.000014076 0.000000799 0.000011370 0.000008386 0.000014037 192.1298999999999 AuxInfo=1/0/N:13,15,10,11,12,8,9,14,5,6,7,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:29O1O1NNC3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHH/rB:;;;;s4s5;s1s3s5;s5;s6;s3;s8;s9s11;s10;s2s4;s14;s8;s10;s10;s9;s3;s4;s11;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000222965 EM64L-G09RevD.01 4-Dec-2017 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:13,15,10,11,12,8,9,14,5,6,7,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:29O1O1NNC3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHH/rB:;;;;s4s5;s1s3s5;s5;s6;s3;s8;s9s11;s10;s2s4;s14;s8;s10;s10;s9;s3;s4;s11;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16921.inp" -scrdir="/scratch/" chk=000222965-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 000222965 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| 0.000258 0.000049 0.110206 0.032067 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.622706e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 953.2394277053 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:13,15,10,11,12,8,9,14,5,6,7,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:29O1O1NNC3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHH/rB:;;;;s4s5;s1s3s5;s5;s6;s3;s8;s9s11;s10;s2s4;s14;s8;s10;s10;s9;s3;s4;s11;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.960337 0.000000 2.313508 6.513736 0.000000 2.623353 2.360216 4.237627 0.000000 2.447532 4.422712 2.466636 2.454027 0.000000 2.946779 3.000180 3.771131 1.410619 1.443161 0.000000 1.290230 5.193209 1.380214 2.884295 1.501698 2.558044 0.000000 3.711755 5.385706 2.897034 3.742351 1.422109 2.461585 2.544765 0.000000 4.367122 2.896524 4.924496 2.480991 2.475927 1.425357 3.855698 2.819583 0.000000 2.829235 7.579711 1.474172 5.244147 3.856034 5.052303 2.506957 4.354960 6.302756 0.000000 4.908809 5.332683 4.291719 4.262479 2.471922 2.852727 3.845066 1.406197 2.453677 5.754084 0.000000 5.160103 4.241602 5.124355 3.757903 2.844607 2.456807 4.345797 2.432318 1.405755 6.586592 1.415786 0.000000 3.944141 8.720162 2.506168 6.370178 4.773334 6.066626 3.578386 4.992139 7.238328 1.542695 6.357153 7.354543 0.000000 3.829529 1.267973 5.605841 1.397043 3.795123 2.531434 4.260151 4.987351 3.044793 6.540060 5.266243 4.448289 7.697459 0.000000 4.086180 2.453195 6.196592 2.440580 4.852536 3.816063 4.897211 6.179852 4.543547 6.842091 6.648780 5.937540 8.016837 1.528011 0.000000 4.022879 6.434932 2.589315 4.633402 2.187645 3.461030 2.765801 1.096790 3.915219 3.929331 2.152390 3.416807 4.321840 5.946849 7.035946 0.000000 2.312857 7.226791 2.073396 4.897101 4.028058 5.002171 2.534593 4.829312 6.361607 1.102279 6.218755 6.864579 2.192101 6.090164 6.171831 4.606067 0.000000 3.559912 8.092470 2.115162 5.828560 4.471476 5.637404 3.214663 4.902380 6.844654 1.107676 6.251548 7.096046 2.188617 7.077816 7.357064 4.452692 1.785221 0.000000 5.024004 2.146231 5.878619 2.699188 3.455147 2.165847 4.720185 3.910848 1.091399 7.202885 3.449950 2.183534 8.194406 2.718619 4.236946 5.006455 7.154976 7.733092 0.000000 3.222852 6.902974 1.020007 4.757199 2.613065 4.015527 2.077859 2.527403 4.947931 2.150460 3.845625 4.874681 2.857475 6.132286 6.896003 1.953463 2.990628 2.508662 5.974286 0.000000 1.719948 3.273356 3.691652 1.044759 2.517221 2.048300 2.358574 3.928330 3.358812 4.485534 4.740776 4.502340 5.622664 2.111739 2.549743 4.635601 4.000237 5.107171 3.716312 4.391057 0.000000 5.857241 6.342406 4.935869 5.356394 3.460103 3.947046 4.718158 2.174236 3.446077 6.352104 1.094605 2.187073 6.787322 6.343160 7.739001 2.474687 6.944420 6.802405 4.358496 4.316069 5.813170 0.000000 6.235551 4.652897 6.193159 4.639811 3.940243 3.443806 5.441315 3.427715 2.162738 7.661140 2.180949 1.095670 8.396641 5.111720 6.634765 4.321417 7.958735 8.146249 2.508965 5.883557 5.470689 2.522050 0.000000 3.817342 8.480208 2.781249 6.158497 4.641649 5.870068 3.539041 4.881470 7.020591 2.190554 6.206907 7.157169 1.103761 7.466532 7.788689 4.272082 2.533342 3.106797 7.953913 3.212371 5.421604 6.655542 8.186988 0.000000 4.630946 9.539225 3.453162 7.179098 5.773942 7.011884 4.477442 6.074790 8.239446 2.183514 7.449105 8.420652 1.105130 8.454188 8.615398 5.417446 2.541009 2.515526 9.163344 3.860722 6.348223 7.885660 9.472844 1.790689 0.000000 4.681353 9.219776 2.801464 6.914884 5.010917 6.403335 4.044547 4.921407 7.438648 2.206012 6.204473 7.349243 1.106275 8.286710 8.760662 4.067352 3.119341 2.563249 8.457740 2.744830 6.280875 6.466644 8.337231 1.791613 1.785950 0.000000 3.890018 3.180147 6.137422 2.734146 4.967060 4.090595 4.847990 6.311164 4.945337 6.666409 6.886897 6.291798 7.697274 2.183391 1.105542 7.086877 5.913486 7.299426 4.752174 6.918005 2.571246 7.966274 7.043035 7.352894 8.248120 8.511269 0.000000 3.876524 3.175730 5.940292 2.738720 4.944221 4.100414 4.758470 6.319343 4.990244 6.444049 6.925810 6.343515 7.725593 2.183444 1.105455 7.098585 5.731143 6.826558 4.813012 6.677977 2.593868 8.017389 7.111148 7.633387 8.243973 8.494539 1.784674 0.000000 5.185227 2.562388 7.274158 3.363582 5.815044 4.656044 5.967743 7.087474 5.149849 7.934622 7.416956 6.554453 9.115864 2.151380 1.099418 7.996857 7.256456 8.424535 4.630190 7.944947 3.621641 8.492173 7.122253 8.876885 9.706020 9.857596 1.796881 1.796991 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:13,15,10,11,12,8,9,14,5,6,7,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:29O1O1NNC3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHH/rB:;;;;s4s5;s1s3s5;s5;s6;s3;s8;s9s11;s10;s2s4;s14;s8;s10;s10;s9;s3;s4;s11;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8202014 0.3829585 0.2656744 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= 6378 LenP2D= 21150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.18D-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= 173 173 173 173 173 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -686.344476747378 -686.205101320964 0.139375426414 -686.564471017888 -0.359369696924 -686.624527821781 -0.060056803893 -686.685095009835 -0.060567188054 -686.690418010670 -0.005323000835 -686.691624495884 -0.001206485214 -686.691718221106 -0.000093725222 -686.691740255688 -0.000022034582 -686.691795807314 -0.000055551626 -686.691795615962 0.000000191352 -686.691796033814 -0.000000417851 -686.691796075286 -0.000000041472 -686.691796087250 -0.000000011964 -686.691796089058 -0.000000001808 -686.691796089172 -0.000000000114 -686.691796089162 0.000000000010 -686.691796089180 -0.000000000019 -686.691796089 18 6.833320730859e+02 -3.507777123407e+03 1.184513826526e+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=129782541. 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= 4.44D+02 1.45D+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= 1.39D+02 2.36D+00. 87 vectors produced by pass 2 Test12= 7.52D-15 1.11D-09 XBig12= 4.42D-01 6.57D-02. 87 vectors produced by pass 3 Test12= 7.52D-15 1.11D-09 XBig12= 1.62D-04 1.35D-03. 55 vectors produced by pass 4 Test12= 7.52D-15 1.11D-09 XBig12= 1.94D-08 2.10D-05. 6 vectors produced by pass 5 Test12= 7.52D-15 1.11D-09 XBig12= 2.58D-12 1.85D-07. 2 vectors produced by pass 6 Test12= 7.52D-15 1.11D-09 XBig12= 9.34D-16 3.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 411 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.623 4.180 173.891 -2.741 -0.238 73.113 365.645 14.925 335.722 -8.689 -7.178 113.443 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1423.200S Mon Dec 4 02:46:57 2017 -18.74826 -18.73334 -14.03958 -14.02332 -10.01853 -10.00182 -9.96442 -9.94352 -9.93255 -9.92479 -9.91580 -9.91293 -9.90310 -9.90186 -9.89472 -0.95944 -0.94377 -0.85947 -0.85189 -0.78043 -0.71320 -0.69609 -0.68351 -0.65403 -0.60217 -0.57864 -0.56536 -0.55031 -0.51564 -0.49440 -0.46486 -0.44410 -0.42767 -0.42013 -0.41074 -0.40218 -0.39835 -0.38883 -0.37997 -0.36737 -0.36187 -0.35239 -0.34367 -0.33917 -0.33479 -0.33006 -0.32273 -0.31491 -0.31197 -0.27006 -0.23926 -0.22853 -0.22461 -0.19807 -0.19639 -0.08194 -0.05200 -0.00234 0.00362 0.04320 0.08038 0.09309 0.09877 0.10565 0.10654 0.11699 0.12573 0.13761 0.13825 0.14546 0.15652 0.15901 0.16210 0.17596 0.18485 0.18751 0.18969 0.19110 0.20094 0.21034 0.22164 0.23300 0.23761 0.24570 0.25082 0.25742 0.26210 0.27210 0.27995 0.28971 0.29217 0.29817 0.29911 0.31018 0.31556 0.32754 0.34777 0.35319 0.35910 0.36336 0.37392 0.38188 0.39452 0.40057 0.40400 0.40642 0.41298 0.41756 0.43901 0.44249 0.46305 0.47379 0.49638 0.51029 0.51608 0.52744 0.54036 0.58244 0.59747 0.60828 0.61153 0.62038 0.64699 0.66175 0.68739 0.69939 0.72348 0.75581 0.77601 0.79609 0.80663 0.84146 0.86241 0.87531 0.89999 0.92394 0.93160 0.94353 0.94975 0.97976 0.99162 1.00459 1.02128 1.02691 1.05708 1.06007 1.06682 1.08606 1.10381 1.12751 1.15449 1.16946 1.18993 1.21725 1.24189 1.25641 1.32556 1.34676 1.40397 1.41808 1.48237 1.68396 1.70030 22.27784 22.41708 22.50839 22.51266 22.57097 22.59687 22.61354 22.62084 22.66496 22.68989 22.77235 31.47432 31.52179 41.54616 41.55732 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 -0.356324 -0.264618 -0.378989 -0.450781 0.100500 0.319667 0.223240 -0.318019 -0.343304 -0.344083 -0.280145 -0.220579 -0.652692 0.198066 -0.787837 0.199613 0.264832 0.219190 0.316098 0.305990 0.385833 0.230747 0.232682 0.235433 0.223170 0.203472 0.240579 0.240806 0.257452 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 -0.356324 -0.264618 -0.072999 -0.064948 0.100500 0.319667 0.223240 -0.118406 -0.027206 0.139939 -0.049397 0.012103 0.009383 0.198066 -0.049000 0.00000 2.17883436e+00 4.68552947e-01 -2.19993776e-01 1.98623081e+02 4.18021740e+00 1.73890590e+02 -2.74086735e+00 -2.37646179e-01 7.31134817e+01 -50.7220 -23.5971 -7.8275 -0.0003 0.0003 0.0004 6.1574 9.5194 42.2682 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 -50.7052 -22.2223 42.2637 77.1787 84.2347 97.5094 125.9678 149.0812 194.8013 239.5846 258.7522 297.0187 302.7728 359.7158 373.3261 406.1978 445.9019 488.9998 525.7028 539.6011 576.8744 591.4641 645.9465 667.9580 683.7064 756.0256 767.6565 780.0861 822.2187 846.2083 882.3719 896.1902 932.2754 952.1266 955.6221 995.0334 1007.5878 1029.5272 1034.9104 1054.8742 1083.2987 1114.9940 1141.4363 1161.0322 1180.5704 1231.6026 1243.5077 1273.4730 1284.8384 1312.1087 1351.5364 1372.1036 1377.5944 1388.8086 1433.5923 1437.3525 1455.9562 1464.9436 1470.8492 1475.0879 1482.5436 1509.5017 1513.0534 1570.5921 1588.4681 1621.9224 1643.5853 2982.1990 2991.4309 2991.9992 3068.3680 3076.8377 3089.0524 3098.8676 3118.1610 3136.5091 3138.5547 3145.6648 3163.5313 3188.9350 3567.3316 1.0617 2.4553 6.4094 3.5323 3.2749 5.3423 3.3059 5.1177 1.9297 1.8596 4.5152 4.4904 3.6262 3.5099 3.5193 6.2408 3.3517 4.2322 3.2287 4.8713 1.2840 2.7928 5.7470 5.3530 4.8326 1.7913 1.5618 2.4426 4.0368 2.6856 1.4901 1.9832 4.9676 1.3544 1.1695 1.6525 1.3135 3.9013 1.6695 2.2207 2.2169 1.9508 1.7446 2.3425 1.1114 3.1189 1.7164 1.2835 1.8302 1.9949 1.3750 4.1753 1.3836 1.2189 2.3246 2.1433 1.2467 1.0467 1.0604 1.0700 1.1075 2.1011 2.6061 5.4193 4.5443 7.1032 2.3985 1.0362 1.0378 1.0673 1.0977 1.0979 1.0964 1.1012 1.0872 1.0990 1.0893 1.0838 1.0980 1.0956 1.0768 0.0016 0.0007 0.0067 0.0124 0.0137 0.0299 0.0309 0.0670 0.0431 0.0629 0.1781 0.2334 0.1959 0.2676 0.2890 0.6067 0.3926 0.5963 0.5257 0.8357 0.2518 0.5756 1.4128 1.4072 1.3310 0.6033 0.5423 0.8758 1.6079 1.1330 0.6836 0.9384 2.5438 0.7234 0.6292 0.9640 0.7857 2.4363 1.0535 1.4559 1.5328 1.4289 1.3392 1.8605 0.9127 2.7873 1.5637 1.2264 1.7801 2.0236 1.4798 4.6314 1.5470 1.3852 2.8148 2.6089 1.5571 1.3235 1.3517 1.3717 1.4342 2.8207 3.5152 7.8763 6.7558 11.0093 3.8174 5.4297 5.4716 5.6294 6.0888 6.1239 6.1643 6.2304 6.2280 6.3697 6.3221 6.3185 6.4741 6.5642 8.0737 1.1475 0.1994 0.7999 0.2863 5.9674 7.5704 4.1939 4.4104 3.4076 2.2867 0.1651 0.0059 3.7439 20.1973 1.9026 4.7717 1.9124 8.9490 4.8547 7.6831 98.9863 8.8840 12.7018 1.5399 18.8218 56.8143 4.6910 22.2838 6.0840 4.6267 5.1077 9.9267 28.9664 0.1285 88.3264 16.4808 4.6782 4.3399 14.4224 12.6175 7.3551 3.8466 23.6510 8.3438 4.4659 58.2265 108.2189 0.4619 265.5637 74.2994 7.4302 92.8544 106.9653 14.3555 60.0612 172.7470 3.8046 17.5402 20.9597 9.3538 42.3859 196.6408 584.1420 7.0643 333.6500 113.7155 0.9076 31.0884 4.9415 52.5901 16.3872 13.3569 35.4858 28.5584 8.6746 23.4496 31.0746 339.8361 20.8637 12.8678 18.0902 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 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 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